Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_water.com Output=isavuconazole_2113413_M062X_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-53855.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= 53857. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=water) ---------------------------------------------------------------------- 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=1,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01021 SCF Done: E(RM062X) = -1754.22372440 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97134 -25.28334 -25.27354 -19.67107 -14.86727 Alpha occ. eigenvalues -- -14.80785 -14.77683 -14.77455 -14.76565 -10.65948 Alpha occ. eigenvalues -- -10.65930 -10.64876 -10.63809 -10.62912 -10.61856 Alpha occ. eigenvalues -- -10.61060 -10.61027 -10.60442 -10.60199 -10.60039 Alpha occ. eigenvalues -- -10.60020 -10.59071 -10.58969 -10.58538 -10.57876 Alpha occ. eigenvalues -- -10.57805 -10.57660 -10.57082 -10.56690 -10.54853 Alpha occ. eigenvalues -- -8.31670 -6.23637 -6.23408 -6.23224 -1.37894 Alpha occ. eigenvalues -- -1.37405 -1.21827 -1.18943 -1.09346 -1.02952 Alpha occ. eigenvalues -- -1.02578 -1.01275 -0.98554 -0.96424 -0.95071 Alpha occ. eigenvalues -- -0.90730 -0.90516 -0.86406 -0.86144 -0.85347 Alpha occ. eigenvalues -- -0.84499 -0.81297 -0.74886 -0.73303 -0.72704 Alpha occ. eigenvalues -- -0.71552 -0.70800 -0.70584 -0.69466 -0.66239 Alpha occ. eigenvalues -- -0.64938 -0.64030 -0.63899 -0.63468 -0.61658 Alpha occ. eigenvalues -- -0.61320 -0.59728 -0.59400 -0.57668 -0.56774 Alpha occ. eigenvalues -- -0.56736 -0.56342 -0.54886 -0.53843 -0.53538 Alpha occ. eigenvalues -- -0.53097 -0.52191 -0.51298 -0.50875 -0.50701 Alpha occ. eigenvalues -- -0.50341 -0.49106 -0.49030 -0.47854 -0.47742 Alpha occ. eigenvalues -- -0.47084 -0.46353 -0.45332 -0.44657 -0.44474 Alpha occ. eigenvalues -- -0.44028 -0.43120 -0.42224 -0.42080 -0.40304 Alpha occ. eigenvalues -- -0.40068 -0.39068 -0.36833 -0.36454 -0.35717 Alpha occ. eigenvalues -- -0.35544 -0.34536 -0.33945 -0.33239 -0.32580 Alpha occ. eigenvalues -- -0.30861 -0.28584 -0.26932 Alpha virt. eigenvalues -- -0.06450 -0.03360 0.00213 0.01948 0.03705 Alpha virt. eigenvalues -- 0.04864 0.06597 0.07727 0.07874 0.08719 Alpha virt. eigenvalues -- 0.09505 0.11470 0.12921 0.14330 0.15005 Alpha virt. eigenvalues -- 0.15262 0.15985 0.16848 0.17652 0.18121 Alpha virt. eigenvalues -- 0.18397 0.19276 0.19519 0.20429 0.20757 Alpha virt. eigenvalues -- 0.20889 0.21810 0.22566 0.23086 0.23538 Alpha virt. eigenvalues -- 0.24257 0.24564 0.25037 0.25838 0.27405 Alpha virt. eigenvalues -- 0.27807 0.28715 0.29283 0.29503 0.29731 Alpha virt. eigenvalues -- 0.31346 0.32071 0.33514 0.34285 0.34375 Alpha virt. eigenvalues -- 0.36105 0.36722 0.37043 0.38992 0.39651 Alpha virt. eigenvalues -- 0.40232 0.40911 0.42237 0.43533 0.44187 Alpha virt. eigenvalues -- 0.44898 0.47116 0.47742 0.49875 0.51291 Alpha virt. eigenvalues -- 0.51742 0.52788 0.53994 0.54127 0.54384 Alpha virt. eigenvalues -- 0.55209 0.55931 0.56253 0.56760 0.57222 Alpha virt. eigenvalues -- 0.57909 0.58111 0.58635 0.59161 0.59467 Alpha virt. eigenvalues -- 0.60074 0.60401 0.60802 0.61555 0.61996 Alpha virt. eigenvalues -- 0.62561 0.62680 0.63224 0.63813 0.63972 Alpha virt. eigenvalues -- 0.64756 0.64841 0.65026 0.66500 0.66722 Alpha virt. eigenvalues -- 0.67664 0.68047 0.69594 0.69638 0.69754 Alpha virt. eigenvalues -- 0.70197 0.70748 0.71536 0.71985 0.72505 Alpha virt. eigenvalues -- 0.72957 0.73850 0.74896 0.75246 0.75692 Alpha virt. eigenvalues -- 0.77029 0.77301 0.78501 0.78827 0.80204 Alpha virt. eigenvalues -- 0.80788 0.81234 0.82174 0.82503 0.82897 Alpha virt. eigenvalues -- 0.83478 0.84087 0.84287 0.84804 0.86602 Alpha virt. eigenvalues -- 0.87009 0.87443 0.87658 0.88100 0.88921 Alpha virt. eigenvalues -- 0.89134 0.89319 0.89873 0.90510 0.90910 Alpha virt. eigenvalues -- 0.91093 0.91568 0.92097 0.93018 0.93521 Alpha virt. eigenvalues -- 0.94395 0.95348 0.95679 0.96095 0.97625 Alpha virt. eigenvalues -- 0.97899 0.98123 0.99109 1.00333 1.01206 Alpha virt. eigenvalues -- 1.02227 1.03178 1.03838 1.04237 1.05152 Alpha virt. eigenvalues -- 1.05659 1.06925 1.07483 1.08647 1.09450 Alpha virt. eigenvalues -- 1.11648 1.13741 1.14741 1.15392 1.15701 Alpha virt. eigenvalues -- 1.18050 1.18871 1.19027 1.20891 1.22105 Alpha virt. eigenvalues -- 1.23374 1.24301 1.25450 1.26695 1.27648 Alpha virt. eigenvalues -- 1.28604 1.29117 1.29566 1.29934 1.32132 Alpha virt. eigenvalues -- 1.33160 1.34306 1.36372 1.36796 1.37394 Alpha virt. eigenvalues -- 1.38533 1.39114 1.39839 1.40347 1.41269 Alpha virt. eigenvalues -- 1.42470 1.42924 1.43596 1.43842 1.44305 Alpha virt. eigenvalues -- 1.44609 1.45602 1.46824 1.47683 1.48247 Alpha virt. eigenvalues -- 1.48676 1.49330 1.49887 1.51314 1.52517 Alpha virt. eigenvalues -- 1.52802 1.54372 1.55483 1.56412 1.57064 Alpha virt. eigenvalues -- 1.57410 1.57675 1.58360 1.58558 1.60506 Alpha virt. eigenvalues -- 1.62959 1.65361 1.66790 1.69186 1.69735 Alpha virt. eigenvalues -- 1.70512 1.71065 1.71728 1.74968 1.75787 Alpha virt. eigenvalues -- 1.76497 1.77513 1.78962 1.79751 1.81532 Alpha virt. eigenvalues -- 1.82101 1.82724 1.84142 1.84650 1.84949 Alpha virt. eigenvalues -- 1.85892 1.86013 1.86792 1.87455 1.89264 Alpha virt. eigenvalues -- 1.90635 1.91278 1.91673 1.92096 1.93521 Alpha virt. eigenvalues -- 1.94321 1.96038 1.96089 1.96825 1.97234 Alpha virt. eigenvalues -- 1.98029 1.98200 1.98829 2.00132 2.00811 Alpha virt. eigenvalues -- 2.00912 2.01494 2.01745 2.02280 2.03703 Alpha virt. eigenvalues -- 2.04892 2.05413 2.05609 2.06071 2.07335 Alpha virt. eigenvalues -- 2.08297 2.09284 2.10142 2.10711 2.12034 Alpha virt. eigenvalues -- 2.13307 2.14617 2.15196 2.15689 2.15953 Alpha virt. eigenvalues -- 2.18248 2.19003 2.19347 2.20948 2.22248 Alpha virt. eigenvalues -- 2.22810 2.23488 2.24224 2.26620 2.27383 Alpha virt. eigenvalues -- 2.28478 2.29636 2.30618 2.30950 2.31498 Alpha virt. eigenvalues -- 2.32397 2.32910 2.33287 2.33825 2.35503 Alpha virt. eigenvalues -- 2.37335 2.38199 2.39243 2.40389 2.40820 Alpha virt. eigenvalues -- 2.41903 2.42037 2.42935 2.43415 2.44025 Alpha virt. eigenvalues -- 2.45283 2.46695 2.47435 2.47747 2.49263 Alpha virt. eigenvalues -- 2.50060 2.50947 2.51461 2.52023 2.52509 Alpha virt. eigenvalues -- 2.53112 2.55432 2.55903 2.56411 2.58542 Alpha virt. eigenvalues -- 2.58644 2.59805 2.60848 2.61388 2.61624 Alpha virt. eigenvalues -- 2.62028 2.63501 2.64371 2.64551 2.65193 Alpha virt. eigenvalues -- 2.65859 2.66397 2.66872 2.68712 2.69379 Alpha virt. eigenvalues -- 2.69524 2.70534 2.71551 2.72365 2.75083 Alpha virt. eigenvalues -- 2.75883 2.77373 2.78696 2.79489 2.80739 Alpha virt. eigenvalues -- 2.82252 2.84753 2.85458 2.85684 2.86826 Alpha virt. eigenvalues -- 2.87513 2.88608 2.90795 2.91224 2.93240 Alpha virt. eigenvalues -- 2.95813 2.97241 2.98125 3.03130 3.04861 Alpha virt. eigenvalues -- 3.05705 3.06196 3.06413 3.09622 3.12424 Alpha virt. eigenvalues -- 3.13087 3.16876 3.18325 3.19776 3.20409 Alpha virt. eigenvalues -- 3.24059 3.26164 3.26502 3.29724 3.35364 Alpha virt. eigenvalues -- 3.39127 3.39744 3.41666 3.45028 3.46717 Alpha virt. eigenvalues -- 3.49548 3.50975 3.52374 3.56989 3.58220 Alpha virt. eigenvalues -- 3.78626 3.82712 4.00739 4.03301 4.06293 Alpha virt. eigenvalues -- 4.06725 4.08944 4.12757 4.14080 4.16707 Alpha virt. eigenvalues -- 4.17181 4.18814 4.20333 4.23261 4.29142 Alpha virt. eigenvalues -- 4.32059 4.37058 4.38324 4.40917 4.43669 Alpha virt. eigenvalues -- 4.44105 4.45010 4.48046 4.55150 4.64705 Alpha virt. eigenvalues -- 4.70692 4.73394 4.78728 4.91584 5.16171 Alpha virt. eigenvalues -- 5.42190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276445 -0.000010 0.000000 0.005983 -0.000180 0.000000 2 F -0.000010 9.098798 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.116217 0.000014 0.000009 -0.000162 4 O 0.005983 -0.000000 0.000014 8.210267 0.288777 -0.000014 5 H -0.000180 0.000000 0.000009 0.288777 0.313773 0.000253 6 N 0.000000 0.000000 -0.000162 -0.000014 0.000253 6.761700 7 N 0.000016 -0.000000 -0.000039 -0.021118 0.050689 -0.068848 8 N -0.000009 0.000000 -0.004974 -0.003303 -0.005671 -0.082308 9 N -0.088021 0.000000 -0.000000 0.000081 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000027 0.000313 -0.000469 0.462161 12 C 0.000000 -0.000000 0.005492 -0.000244 0.000891 0.515015 13 C 0.000423 0.000000 0.000561 -0.048286 -0.006739 0.004757 14 C 0.000279 -0.000014 -0.002605 0.249242 -0.026932 -0.000313 15 C -0.002080 0.002893 -0.062208 -0.056313 -0.003263 -0.000068 16 C 0.002155 -0.043327 0.001480 0.000563 0.000796 -0.000000 17 C 0.000789 0.278911 0.000079 0.000961 -0.000008 0.000000 18 C -0.000001 -0.041829 0.002238 -0.000025 -0.000001 -0.000000 19 C -0.000037 0.003924 -0.039023 -0.000027 -0.000004 0.000001 20 C -0.000176 0.000093 0.261482 0.001260 0.000081 0.000004 21 C -0.071105 0.000001 0.001993 -0.043868 0.006366 0.000003 22 C 0.327546 0.000001 -0.000009 -0.002805 0.000033 0.000000 23 C 0.299610 0.000000 0.000000 0.000392 -0.000002 0.000000 24 C -0.073941 -0.000000 0.000000 0.000009 -0.000000 0.000000 25 C 0.003330 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000200 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000119 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000041 -0.039498 33 H -0.000000 -0.000000 0.001830 0.000000 -0.000012 -0.027824 34 H 0.001783 -0.001157 -0.000010 0.005359 0.000323 0.000000 35 H -0.000001 0.000367 -0.000009 0.000000 -0.000000 0.000000 36 H 0.003516 0.000000 0.000454 0.001408 -0.000103 0.000000 37 H -0.027349 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000016 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000097 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000008 0.000000 0.007350 0.002736 -0.000072 0.000243 43 H 0.000049 -0.000000 0.000298 0.000042 0.000124 -0.000145 7 8 9 10 11 12 1 S 0.000016 -0.000009 -0.088021 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000039 -0.004974 -0.000000 0.000000 0.000027 0.005492 4 O -0.021118 -0.003303 0.000081 0.000000 0.000313 -0.000244 5 H 0.050689 -0.005671 0.000002 0.000000 -0.000469 0.000891 6 N -0.068848 -0.082308 0.000000 0.000000 0.462161 0.515015 7 N 6.848744 0.253768 0.000000 0.000000 0.475933 -0.108411 8 N 0.253768 6.793600 0.000000 0.000000 -0.120217 0.388533 9 N 0.000000 0.000000 6.923308 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.718324 0.000000 0.000000 11 C 0.475933 -0.120217 0.000000 0.000000 4.667799 -0.124789 12 C -0.108411 0.388533 -0.000000 0.000000 -0.124789 4.670149 13 C -0.054921 0.230448 -0.000029 0.000000 0.008331 -0.034699 14 C 0.001720 -0.052858 0.003155 -0.000000 0.000312 0.000986 15 C 0.000200 -0.002286 -0.001054 -0.000000 -0.000021 0.000560 16 C 0.000034 0.000129 -0.000406 0.000000 0.000014 -0.000005 17 C -0.000003 -0.000004 -0.000013 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000006 0.000000 0.000000 0.000000 19 C 0.000001 -0.000103 -0.000005 -0.000000 0.000000 -0.000049 20 C 0.000010 0.000399 0.000019 0.000000 -0.000004 0.000223 21 C 0.000272 0.004036 -0.054102 0.000000 0.000006 -0.000134 22 C 0.000001 -0.000066 0.461882 0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 -0.122811 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.434819 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.064515 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005089 -0.000098 -0.000000 0.000000 27 C -0.000000 0.000000 -0.000123 0.000400 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000006 -0.099977 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000661 0.000447 0.000000 0.000000 30 C 0.000000 0.000000 -0.010716 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.900282 0.000000 0.000000 32 H -0.046319 0.004847 -0.000000 0.000000 0.405941 0.005824 33 H 0.002604 -0.041210 -0.000000 0.000000 0.005397 0.395012 34 H -0.000027 0.000008 0.000082 0.000000 -0.000001 -0.000001 35 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000005 0.000110 -0.000606 -0.000000 0.000000 -0.000001 37 H -0.000000 -0.000000 0.004104 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000550 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000003 0.000535 0.000000 -0.000000 41 H 0.000000 0.000000 0.015092 -0.000000 0.000000 0.000000 42 H 0.003536 -0.035355 -0.000004 0.000000 -0.000239 -0.001838 43 H 0.000215 -0.042210 -0.000003 0.000000 0.000161 0.000976 13 14 15 16 17 18 1 S 0.000423 0.000279 -0.002080 0.002155 0.000789 -0.000001 2 F 0.000000 -0.000014 0.002893 -0.043327 0.278911 -0.041829 3 F 0.000561 -0.002605 -0.062208 0.001480 0.000079 0.002238 4 O -0.048286 0.249242 -0.056313 0.000563 0.000961 -0.000025 5 H -0.006739 -0.026932 -0.003263 0.000796 -0.000008 -0.000001 6 N 0.004757 -0.000313 -0.000068 -0.000000 0.000000 -0.000000 7 N -0.054921 0.001720 0.000200 0.000034 -0.000003 0.000000 8 N 0.230448 -0.052858 -0.002286 0.000129 -0.000004 0.000002 9 N -0.000029 0.003155 -0.001054 -0.000406 -0.000013 -0.000006 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008331 0.000312 -0.000021 0.000014 -0.000001 0.000000 12 C -0.034699 0.000986 0.000560 -0.000005 0.000001 0.000000 13 C 4.949878 0.352528 -0.049900 0.002496 0.000021 -0.000020 14 C 0.352528 4.958242 0.136936 -0.017596 0.002644 0.001149 15 C -0.049900 0.136936 5.528720 0.348668 -0.030590 -0.006030 16 C 0.002496 -0.017596 0.348668 5.105507 0.586043 -0.089883 17 C 0.000021 0.002644 -0.030590 0.586043 4.539290 0.420289 18 C -0.000020 0.001149 -0.006030 -0.089883 0.420289 5.055554 19 C 0.000379 0.004891 -0.092284 -0.049868 -0.035859 0.530888 20 C -0.002216 -0.028767 0.402887 -0.036236 -0.021002 -0.067744 21 C -0.031614 0.236002 0.107277 -0.046064 -0.001305 -0.001722 22 C 0.001144 -0.017706 -0.035373 -0.002280 0.000685 0.000106 23 C 0.000002 0.000022 0.000127 -0.000239 -0.000020 -0.000000 24 C 0.000000 -0.000209 0.000022 0.000100 0.000001 -0.000000 25 C 0.000000 -0.000000 0.000004 0.000002 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000109 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001174 -0.000041 0.000088 -0.000001 -0.000000 0.000000 34 H 0.000207 -0.003270 -0.037901 0.369216 -0.020999 0.005020 35 H 0.000000 -0.000008 0.000152 0.002913 -0.041095 0.365339 36 H -0.004269 -0.024388 -0.021340 0.002298 0.000095 0.000051 37 H 0.000000 -0.000001 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.386378 -0.027385 -0.001419 -0.000205 -0.000002 -0.000009 43 H 0.388827 -0.041282 0.005595 -0.000083 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000037 -0.000176 -0.071105 0.327546 0.299610 -0.073941 2 F 0.003924 0.000093 0.000001 0.000001 0.000000 -0.000000 3 F -0.039023 0.261482 0.001993 -0.000009 0.000000 0.000000 4 O -0.000027 0.001260 -0.043868 -0.002805 0.000392 0.000009 5 H -0.000004 0.000081 0.006366 0.000033 -0.000002 -0.000000 6 N 0.000001 0.000004 0.000003 0.000000 0.000000 0.000000 7 N 0.000001 0.000010 0.000272 0.000001 -0.000000 0.000000 8 N -0.000103 0.000399 0.004036 -0.000066 0.000000 -0.000000 9 N -0.000005 0.000019 -0.054102 0.461882 -0.122811 0.434819 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000004 0.000006 -0.000000 -0.000000 -0.000000 12 C -0.000049 0.000223 -0.000134 0.000000 0.000000 -0.000000 13 C 0.000379 -0.002216 -0.031614 0.001144 0.000002 0.000000 14 C 0.004891 -0.028767 0.236002 -0.017706 0.000022 -0.000209 15 C -0.092284 0.402887 0.107277 -0.035373 0.000127 0.000022 16 C -0.049868 -0.036236 -0.046064 -0.002280 -0.000239 0.000100 17 C -0.035859 -0.021002 -0.001305 0.000685 -0.000020 0.000001 18 C 0.530888 -0.067744 -0.001722 0.000106 -0.000000 -0.000000 19 C 5.190315 0.626557 0.006253 -0.000219 0.000000 -0.000000 20 C 0.626557 4.538170 -0.012676 0.000913 0.000001 -0.000003 21 C 0.006253 -0.012676 5.310330 0.355187 0.004864 0.004728 22 C -0.000219 0.000913 0.355187 4.963080 -0.062158 -0.074837 23 C 0.000000 0.000001 0.004864 -0.062158 5.452211 0.533028 24 C -0.000000 -0.000003 0.004728 -0.074837 0.533028 4.686998 25 C -0.000000 0.000000 -0.000234 0.012245 -0.073748 0.340673 26 C 0.000000 0.000000 0.000003 -0.000073 -0.019315 -0.048309 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000191 0.006385 28 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000682 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000233 0.006406 30 C -0.000000 0.000000 -0.000020 -0.000028 0.012349 -0.039885 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000001 -0.000012 0.000004 0.000000 -0.000000 0.000000 34 H 0.000685 0.003244 -0.000681 0.000878 -0.000097 -0.000001 35 H -0.022743 0.003232 0.000125 -0.000007 0.000000 0.000000 36 H 0.000174 -0.007290 0.386696 -0.018458 0.000013 0.000441 37 H 0.000000 -0.000000 -0.000065 0.002013 0.361664 -0.004183 38 H -0.000000 -0.000000 0.000000 -0.000002 0.004732 -0.010510 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000163 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000161 41 H 0.000000 -0.000000 -0.000033 -0.000287 0.000608 -0.010829 42 H 0.000132 -0.000191 0.000945 0.000274 -0.000000 0.000000 43 H 0.000002 0.000058 -0.003720 -0.000055 -0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003330 0.000200 -0.000000 -0.000001 0.000014 0.000119 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064515 0.005089 -0.000123 -0.000006 0.000661 -0.010716 10 N 0.000012 -0.000098 0.000400 -0.099977 0.000447 -0.000097 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000234 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012245 -0.000073 0.000002 0.000000 -0.000015 -0.000028 23 C -0.073748 -0.019315 0.000191 -0.000000 -0.000233 0.012349 24 C 0.340673 -0.048309 0.006385 0.000682 0.006406 -0.039885 25 C 4.820345 0.552054 -0.028410 -0.024230 -0.031132 0.502253 26 C 0.552054 4.942777 0.521547 -0.042874 -0.049174 -0.066807 27 C -0.028410 0.521547 4.833755 0.542200 -0.030561 -0.047753 28 C -0.024230 -0.042874 0.542200 4.915855 0.540060 -0.040760 29 C -0.031132 -0.049174 -0.030561 0.540060 4.856357 0.502201 30 C 0.502253 -0.066807 -0.047753 -0.040760 0.502201 4.975287 31 C 0.001060 0.004989 -0.037853 0.242460 -0.037989 0.004558 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 -0.005997 0.002639 0.000122 -0.000001 0.000003 -0.000199 38 H -0.034250 0.373255 -0.029526 0.003287 0.000547 0.004386 39 H 0.002494 -0.025165 0.379270 -0.040024 0.003629 0.000582 40 H 0.002701 0.000531 0.003696 -0.040837 0.379803 -0.025569 41 H -0.039584 0.004307 0.000490 0.003419 -0.032514 0.378147 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 0.001783 -0.000001 0.003516 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000367 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000454 4 O 0.000000 0.000006 0.000000 0.005359 0.000000 0.001408 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000103 6 N 0.000000 -0.039498 -0.027824 0.000000 0.000000 0.000000 7 N 0.000000 -0.046319 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004847 -0.041210 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000606 10 N 0.900282 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405941 0.005397 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005824 0.395012 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001174 0.000207 0.000000 -0.004269 14 C -0.000000 0.000000 -0.000041 -0.003270 -0.000008 -0.024388 15 C 0.000000 0.000000 0.000088 -0.037901 0.000152 -0.021340 16 C 0.000000 0.000000 -0.000001 0.369216 0.002913 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.020999 -0.041095 0.000095 18 C -0.000000 -0.000000 0.000000 0.005020 0.365339 0.000051 19 C -0.000000 0.000000 -0.000001 0.000685 -0.022743 0.000174 20 C 0.000000 0.000000 -0.000012 0.003244 0.003232 -0.007290 21 C -0.000000 0.000000 0.000004 -0.000681 0.000125 0.386696 22 C 0.000000 0.000000 0.000000 0.000878 -0.000007 -0.018458 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000013 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 0.004989 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037853 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242460 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037989 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004558 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.670748 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491255 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.459862 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502552 -0.000086 -0.000112 35 H -0.000000 -0.000000 0.000000 -0.000086 0.513268 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000003 0.470881 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004645 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004787 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 0.001168 -0.000010 0.000000 0.001326 43 H -0.000000 -0.000001 -0.000005 -0.000008 -0.000000 0.000561 37 38 39 40 41 42 1 S -0.027349 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 0.007350 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002736 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 0.003536 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035355 9 N 0.004104 0.000022 0.000001 -0.000003 0.015092 -0.000004 10 N 0.000000 -0.000000 0.000550 0.000535 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000239 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001838 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.386378 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027385 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001419 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000205 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000132 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000191 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000945 22 C 0.002013 -0.000002 -0.000000 0.000000 -0.000287 0.000274 23 C 0.361664 0.004732 0.000005 0.000001 0.000608 -0.000000 24 C -0.004183 -0.010510 -0.000163 -0.000161 -0.010829 0.000000 25 C -0.005997 -0.034250 0.002494 0.002701 -0.039584 0.000000 26 C 0.002639 0.373255 -0.025165 0.000531 0.004307 -0.000000 27 C 0.000122 -0.029526 0.379270 0.003696 0.000490 -0.000000 28 C -0.000001 0.003287 -0.040024 -0.040837 0.003419 0.000000 29 C 0.000003 0.000547 0.003629 0.379803 -0.032514 -0.000000 30 C -0.000199 0.004386 0.000582 -0.025569 0.378147 -0.000000 31 C 0.000000 -0.000192 -0.004645 -0.004787 -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 0.001168 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 0.001326 37 H 0.461379 0.001637 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001637 0.533040 -0.003938 0.000015 -0.000126 0.000000 39 H -0.000000 -0.003938 0.514477 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.516607 -0.003917 -0.000000 41 H -0.000008 -0.000126 0.000014 -0.003917 0.520131 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.492458 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017846 43 1 S 0.000049 2 F -0.000000 3 F 0.000298 4 O 0.000042 5 H 0.000124 6 N -0.000145 7 N 0.000215 8 N -0.042210 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000976 13 C 0.388827 14 C -0.041282 15 C 0.005595 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003720 22 C -0.000055 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000005 34 H -0.000008 35 H -0.000000 36 H 0.000561 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017846 43 H 0.506086 Mulliken charges: 1 1 S 0.340548 2 F -0.298652 3 F -0.290487 4 O -0.591409 5 H 0.381377 6 N -0.524959 7 N -0.338065 8 N -0.285306 9 N -0.505891 10 N -0.520378 11 C 0.219346 12 C 0.286508 13 C -0.094752 14 C 0.295269 15 C -0.131999 16 C -0.136220 17 C 0.321092 18 C -0.173366 19 C -0.123982 20 C 0.337683 21 C -0.157748 22 C 0.088389 23 C -0.391198 24 C 0.248741 25 C 0.064949 26 C -0.155576 27 C -0.113833 28 C 0.040747 29 C -0.108512 30 C -0.148042 31 C 0.261545 32 H 0.178180 33 H 0.202058 34 H 0.175002 35 H 0.178556 36 H 0.208492 37 H 0.204242 38 H 0.157608 39 H 0.173042 40 H 0.171510 41 H 0.165095 42 H 0.188031 43 H 0.202361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340548 2 F -0.298652 3 F -0.290487 4 O -0.210031 6 N -0.524959 7 N -0.338065 8 N -0.285306 9 N -0.505891 10 N -0.520378 11 C 0.397526 12 C 0.488565 13 C 0.295640 14 C 0.295269 15 C -0.131999 16 C 0.038783 17 C 0.321092 18 C 0.005190 19 C -0.123982 20 C 0.337683 21 C 0.050745 22 C 0.088389 23 C -0.186956 24 C 0.248741 25 C 0.064949 26 C 0.002032 27 C 0.059209 28 C 0.040747 29 C 0.062998 30 C 0.017053 31 C 0.261545 Electronic spatial extent (au): = 99989.5973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9331 Y= -4.5695 Z= -2.8955 Tot= 6.1537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.8179 YY= -240.7385 ZZ= -299.5729 XY= 24.3018 XZ= 29.8933 YZ= -69.7831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.2252 YY= -7.6954 ZZ= -66.5298 XY= 24.3018 XZ= 29.8933 YZ= -69.7831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -961.7989 YYY= -4716.6601 ZZZ= -6343.6714 XYY= -166.8900 XXY= -1180.8450 XXZ= -1075.1363 XZZ= -158.4782 YZZ= -2967.4949 YYZ= -2082.0865 XYZ= 285.2770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7445.3239 YYYY= -70151.9091 ZZZZ= -117949.3235 XXXY= -6826.1655 XXXZ= -3875.3876 YYYX= -6426.4319 YYYZ= -37149.3988 ZZZX= -2813.9793 ZZZY= -59015.4250 XXYY= -10483.9387 XXZZ= -12149.5382 YYZZ= -39327.2801 XXYZ= -8107.7644 YYXZ= 962.8106 ZZXY= -369.9771 N-N= 2.863366196036D+03 E-N=-9.832362584170D+03 KE= 1.742188621286D+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 -0.000392124 0.000919179 0.001047804 2 9 -0.002434680 -0.000936640 -0.000772878 3 9 -0.001941271 0.000571432 0.000436568 4 8 -0.000249757 -0.000228514 -0.003600329 5 1 -0.001009179 0.000543997 0.003308409 6 7 -0.000491575 -0.000651171 -0.001861107 7 7 0.001103677 0.001270329 -0.001301833 8 7 -0.000193058 0.000551298 -0.002816320 9 7 0.000218091 0.001235070 0.000347973 10 7 -0.000342629 0.000599834 0.001346376 11 6 -0.001780511 -0.003677939 -0.001303279 12 6 0.000568038 0.002511336 0.005566034 13 6 0.001161187 0.001329609 0.001790687 14 6 0.002006453 -0.001427390 0.001293578 15 6 -0.001723872 0.001063493 -0.001446296 16 6 0.000638019 0.000212072 0.000351875 17 6 0.002597383 0.001927195 0.000967334 18 6 -0.002329149 -0.001984568 0.000840815 19 6 0.001020402 0.003794737 -0.000687290 20 6 0.001841853 -0.003861101 -0.000014198 21 6 0.001435847 0.000110045 -0.000046151 22 6 0.000409247 -0.000281266 -0.002213309 23 6 -0.000733761 -0.001038391 0.000964965 24 6 -0.000212446 -0.000732099 -0.000420351 25 6 -0.000104849 0.000208440 0.000126071 26 6 -0.000424467 -0.001631822 0.000101891 27 6 -0.000741313 -0.000887631 0.001339502 28 6 0.000216724 -0.000273289 -0.000934783 29 6 0.000465262 0.002146273 0.000535095 30 6 0.000159812 0.000490703 -0.000020905 31 6 0.000611412 -0.000895763 -0.002256638 32 1 -0.000087785 -0.000129482 0.000224582 33 1 0.000343926 -0.000524329 0.000482506 34 1 0.000208718 0.000004748 0.000102680 35 1 -0.000003354 0.000014779 -0.000600481 36 1 0.000121075 -0.000426557 -0.000619342 37 1 0.000187179 -0.000142141 -0.000247026 38 1 -0.000063310 0.000466225 0.000391768 39 1 0.000114907 -0.000320010 -0.000607950 40 1 0.000162442 -0.000195452 -0.000536631 41 1 -0.000204577 0.000338286 0.000751069 42 1 0.000250487 -0.000906398 0.000193458 43 1 -0.000378475 0.000842872 -0.000203942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005566034 RMS 0.001327514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160332 RMS 0.000781856 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=-5.65686137D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02688827 RMS(Int)= 0.00030888 Iteration 2 RMS(Cart)= 0.00049891 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000974 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 3.29656 R2 3.24108 -0.00048 0.00000 -0.00163 -0.00163 3.23945 R3 2.52860 0.00272 0.00000 0.00471 0.00471 2.53331 R4 2.55378 -0.00181 0.00000 -0.00331 -0.00331 2.55047 R5 1.85559 -0.00347 0.00000 -0.00679 -0.00679 1.84880 R6 2.60942 0.00011 0.00000 0.00022 0.00022 2.60964 R7 2.55736 0.00184 0.00000 0.00380 0.00380 2.56116 R8 2.49118 0.00416 0.00000 0.00695 0.00695 2.49813 R9 2.55366 0.00086 0.00000 0.00109 0.00109 2.55475 R10 2.49675 -0.00080 0.00000 -0.00134 -0.00134 2.49541 R11 2.53959 -0.00251 0.00000 -0.00466 -0.00466 2.53493 R12 2.74635 0.00104 0.00000 0.00275 0.00275 2.74910 R13 2.45501 0.00132 0.00000 0.00205 0.00205 2.45706 R14 2.60176 0.00168 0.00000 0.00353 0.00353 2.60529 R15 2.18717 0.00151 0.00000 0.00117 0.00117 2.18834 R16 2.04201 -0.00005 0.00000 -0.00014 -0.00014 2.04187 R17 2.04222 -0.00021 0.00000 -0.00058 -0.00058 2.04164 R18 2.86609 0.00030 0.00000 0.00098 0.00098 2.86706 R19 2.05622 -0.00070 0.00000 -0.00199 -0.00199 2.05423 R20 2.06829 -0.00089 0.00000 -0.00259 -0.00259 2.06570 R21 2.92950 0.00164 0.00000 0.00667 0.00666 2.93615 R22 2.78588 -0.00095 0.00000 -0.00354 -0.00357 2.78231 R23 2.81022 -0.00080 0.00000 -0.00280 -0.00281 2.80741 R24 2.79273 -0.00069 0.00000 -0.00207 -0.00207 2.79066 R25 2.97103 0.00026 0.00000 0.00133 0.00136 2.97239 R26 2.54339 0.00020 0.00000 0.00014 0.00014 2.54353 R27 2.04699 -0.00004 0.00000 -0.00011 -0.00011 2.04687 R28 2.75664 -0.00092 0.00000 -0.00245 -0.00245 2.75419 R29 2.53085 0.00213 0.00000 0.00400 0.00401 2.53486 R30 2.05701 -0.00018 0.00000 -0.00052 -0.00052 2.05649 R31 2.50603 0.00240 0.00000 0.00421 0.00421 2.51024 R32 2.79236 0.00014 0.00000 0.00041 0.00041 2.79276 R33 2.05257 -0.00048 0.00000 -0.00135 -0.00135 2.05122 R34 2.58483 0.00008 0.00000 0.00014 0.00014 2.58497 R35 2.04171 -0.00011 0.00000 -0.00029 -0.00029 2.04141 R36 2.78647 0.00027 0.00000 0.00076 0.00076 2.78723 R37 2.64605 0.00102 0.00000 0.00226 0.00226 2.64832 R38 2.64557 0.00122 0.00000 0.00267 0.00267 2.64824 R39 2.61870 -0.00043 0.00000 -0.00087 -0.00087 2.61783 R40 2.05104 -0.00051 0.00000 -0.00144 -0.00144 2.04960 R41 2.64473 0.00090 0.00000 0.00196 0.00196 2.64668 R42 2.04958 -0.00029 0.00000 -0.00082 -0.00082 2.04877 R43 2.64322 0.00050 0.00000 0.00107 0.00107 2.64429 R44 2.71916 -0.00099 0.00000 -0.00249 -0.00249 2.71667 R45 2.62103 -0.00061 0.00000 -0.00129 -0.00129 2.61974 R46 2.04995 -0.00027 0.00000 -0.00075 -0.00075 2.04920 R47 2.04839 -0.00042 0.00000 -0.00119 -0.00119 2.04720 A1 1.55006 0.00144 0.00000 0.00508 0.00506 1.55512 A2 1.86897 0.00085 0.00000 0.00528 0.00528 1.87425 A3 1.79265 0.00096 0.00000 0.00654 0.00653 1.79918 A4 1.79222 0.00184 0.00000 0.00607 0.00607 1.79829 A5 1.90837 0.00076 0.00000 0.00194 0.00193 1.91030 A6 2.09352 0.00070 0.00000 0.00336 0.00336 2.09687 A7 2.28127 -0.00146 0.00000 -0.00527 -0.00527 2.27600 A8 1.95051 -0.00029 0.00000 -0.00025 -0.00026 1.95025 A9 2.00332 -0.00222 0.00000 -0.00905 -0.00905 1.99427 A10 2.15574 0.00139 0.00000 0.00624 0.00624 2.16199 A11 2.12413 0.00084 0.00000 0.00280 0.00280 2.12693 A12 1.92818 -0.00134 0.00000 -0.00547 -0.00548 1.92270 A13 2.21274 0.00118 0.00000 0.00594 0.00594 2.21868 A14 2.14217 0.00016 0.00000 -0.00039 -0.00039 2.14178 A15 1.92935 -0.00063 0.00000 -0.00210 -0.00210 1.92725 A16 1.88607 0.00012 0.00000 0.00114 0.00114 1.88720 A17 1.90034 0.00040 0.00000 0.00253 0.00253 1.90287 A18 1.95863 0.00049 0.00000 0.00363 0.00363 1.96226 A19 1.87485 0.00000 0.00000 -0.00099 -0.00099 1.87387 A20 1.91404 -0.00037 0.00000 -0.00427 -0.00427 1.90977 A21 1.97470 0.00088 0.00000 0.00515 0.00515 1.97985 A22 2.01672 -0.00171 0.00000 -0.01122 -0.01121 2.00551 A23 1.99852 -0.00052 0.00000 0.00158 0.00158 2.00010 A24 2.12099 0.00103 0.00000 0.00691 0.00693 2.12791 A25 2.10537 -0.00022 0.00000 -0.00558 -0.00557 2.09980 A26 2.03939 -0.00016 0.00000 -0.00182 -0.00184 2.03755 A27 2.14309 0.00079 0.00000 0.00762 0.00762 2.15071 A28 1.94214 -0.00042 0.00000 -0.00171 -0.00172 1.94043 A29 2.07893 -0.00006 0.00000 -0.00454 -0.00454 2.07439 A30 2.10483 0.00056 0.00000 0.00322 0.00322 2.10804 A31 2.10247 0.00069 0.00000 0.00133 0.00134 2.10381 A32 2.08414 -0.00057 0.00000 -0.00209 -0.00209 2.08205 A33 2.09646 -0.00012 0.00000 0.00077 0.00077 2.09723 A34 2.11409 -0.00026 0.00000 -0.00035 -0.00036 2.11373 A35 2.07521 -0.00016 0.00000 0.00015 0.00014 2.07535 A36 2.07644 0.00045 0.00000 0.00107 0.00108 2.07753 A37 2.00046 -0.00012 0.00000 0.00031 0.00028 2.00074 A38 2.07023 0.00008 0.00000 0.00149 0.00144 2.07167 A39 2.18678 0.00011 0.00000 0.00193 0.00188 2.18866 A40 2.18365 -0.00145 0.00000 -0.00494 -0.00492 2.17873 A41 2.06444 0.00084 0.00000 0.00372 0.00372 2.06816 A42 2.14292 -0.00169 0.00000 -0.00644 -0.00645 2.13648 A43 2.06275 0.00088 0.00000 0.00366 0.00366 2.06641 A44 2.18204 -0.00079 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00428 -0.00428 2.03266 A46 2.14188 -0.00166 0.00000 -0.00733 -0.00734 2.13455 A47 1.93932 0.00075 0.00000 0.00286 0.00288 1.94220 A48 1.94132 0.00069 0.00000 0.00450 0.00450 1.94582 A49 1.99478 -0.00096 0.00000 -0.00357 -0.00358 1.99119 A50 2.19252 0.00005 0.00000 0.00008 0.00008 2.19261 A51 2.09583 0.00091 0.00000 0.00352 0.00353 2.09936 A52 1.93490 -0.00083 0.00000 -0.00404 -0.00405 1.93085 A53 2.10286 0.00011 0.00000 0.00010 0.00010 2.10297 A54 2.24541 0.00072 0.00000 0.00393 0.00393 2.24935 A55 1.99440 0.00065 0.00000 0.00296 0.00295 1.99734 A56 2.07696 0.00053 0.00000 0.00194 0.00194 2.07890 A57 2.21180 -0.00118 0.00000 -0.00487 -0.00487 2.20693 A58 2.11996 -0.00104 0.00000 -0.00425 -0.00425 2.11571 A59 2.08601 0.00048 0.00000 0.00180 0.00180 2.08781 A60 2.07721 0.00056 0.00000 0.00245 0.00244 2.07966 A61 2.10798 -0.00042 0.00000 -0.00162 -0.00162 2.10636 A62 2.09771 0.00056 0.00000 0.00297 0.00297 2.10068 A63 2.07745 -0.00014 0.00000 -0.00134 -0.00134 2.07611 A64 2.08988 -0.00067 0.00000 -0.00279 -0.00279 2.08709 A65 2.10499 -0.00031 0.00000 -0.00263 -0.00263 2.10236 A66 2.08830 0.00098 0.00000 0.00543 0.00543 2.09372 A67 2.09401 0.00149 0.00000 0.00607 0.00608 2.10008 A68 2.09308 -0.00058 0.00000 -0.00238 -0.00238 2.09069 A69 2.09610 -0.00091 0.00000 -0.00369 -0.00369 2.09241 A70 2.09197 -0.00101 0.00000 -0.00448 -0.00448 2.08749 A71 2.08737 0.00105 0.00000 0.00563 0.00563 2.09300 A72 2.10385 -0.00004 0.00000 -0.00115 -0.00115 2.10270 A73 2.10531 0.00005 0.00000 0.00036 0.00036 2.10567 A74 2.07364 0.00073 0.00000 0.00451 0.00451 2.07815 A75 2.10424 -0.00078 0.00000 -0.00488 -0.00488 2.09937 A76 3.14051 0.00007 0.00000 0.00406 0.00406 3.14457 A77 3.14166 -0.00000 0.00000 -0.00009 -0.00009 3.14157 D1 0.01254 -0.00017 0.00000 -0.00903 -0.00904 0.00350 D2 -3.14067 -0.00011 0.00000 -0.00573 -0.00574 3.13678 D3 -0.01421 0.00016 0.00000 0.00872 0.00872 -0.00549 D4 3.12416 0.00011 0.00000 0.00580 0.00581 3.12996 D5 -0.86719 -0.00030 0.00000 -0.00674 -0.00673 -0.87391 D6 1.69092 0.00039 0.00000 -0.00286 -0.00285 1.68807 D7 2.91162 -0.00041 0.00000 -0.00611 -0.00613 2.90549 D8 -0.00814 0.00005 0.00000 0.00108 0.00109 -0.00705 D9 3.13378 0.00006 0.00000 0.00262 0.00262 3.13639 D10 0.00832 -0.00014 0.00000 -0.00573 -0.00573 0.00259 D11 -3.11897 -0.00031 0.00000 -0.01210 -0.01213 -3.13111 D12 0.00099 -0.00015 0.00000 -0.00723 -0.00727 -0.00628 D13 3.13513 -0.00010 0.00000 -0.00379 -0.00381 3.13132 D14 0.00454 0.00007 0.00000 0.00382 0.00382 0.00836 D15 -3.13737 0.00006 0.00000 0.00232 0.00232 -3.13505 D16 -0.00620 0.00020 0.00000 0.00857 0.00855 0.00234 D17 3.12177 0.00037 0.00000 0.01471 0.01469 3.13646 D18 -3.13928 0.00012 0.00000 0.00458 0.00457 -3.13471 D19 -0.01130 0.00030 0.00000 0.01072 0.01071 -0.00060 D20 -0.87352 0.00023 0.00000 0.01185 0.01185 -0.86167 D21 -3.02313 -0.00006 0.00000 0.00791 0.00791 -3.01521 D22 1.18213 0.00010 0.00000 0.01095 0.01095 1.19308 D23 2.25880 0.00031 0.00000 0.01618 0.01617 2.27497 D24 0.10919 0.00002 0.00000 0.01224 0.01224 0.12143 D25 -1.96874 0.00018 0.00000 0.01528 0.01528 -1.95346 D26 -0.00713 0.00013 0.00000 0.00668 0.00667 -0.00046 D27 -3.13781 0.00008 0.00000 0.00360 0.00359 -3.13423 D28 -0.00430 -0.00000 0.00000 0.00032 0.00032 -0.00397 D29 -3.13788 -0.00005 0.00000 -0.00317 -0.00318 -3.14106 D30 1.18673 0.00009 0.00000 0.02520 0.02521 1.21194 D31 -1.33230 0.00037 0.00000 0.02787 0.02785 -1.30445 D32 -2.63530 0.00011 0.00000 0.02777 0.02779 -2.60751 D33 -2.98955 0.00013 0.00000 0.02765 0.02766 -2.96189 D34 0.77460 0.00042 0.00000 0.03033 0.03030 0.80490 D35 -0.52839 0.00016 0.00000 0.03022 0.03024 -0.49815 D36 -0.88449 -0.00004 0.00000 0.02391 0.02392 -0.86056 D37 2.87966 0.00025 0.00000 0.02659 0.02656 2.90622 D38 1.57667 -0.00001 0.00000 0.02649 0.02650 1.60317 D39 -0.05037 0.00026 0.00000 0.01183 0.01184 -0.03853 D40 -2.56515 0.00005 0.00000 0.00537 0.00537 -2.55978 D41 2.45482 0.00084 0.00000 0.01467 0.01466 2.46948 D42 -0.05996 0.00063 0.00000 0.00820 0.00819 -0.05177 D43 0.07361 0.00038 0.00000 0.00637 0.00638 0.07999 D44 2.65577 0.00063 0.00000 0.00711 0.00713 2.66289 D45 -2.37896 -0.00015 0.00000 0.00253 0.00253 -2.37643 D46 0.20320 0.00010 0.00000 0.00327 0.00328 0.20648 D47 -2.89420 -0.00057 0.00000 -0.00760 -0.00759 -2.90178 D48 0.26344 -0.00061 0.00000 -0.00890 -0.00890 0.25455 D49 -0.31023 0.00003 0.00000 0.00144 0.00144 -0.30880 D50 2.84741 -0.00001 0.00000 0.00014 0.00013 2.84754 D51 2.26173 0.00034 0.00000 -0.00227 -0.00226 2.25947 D52 -0.86381 0.00030 0.00000 -0.00358 -0.00357 -0.86738 D53 0.11407 0.00020 0.00000 0.00147 0.00147 0.11554 D54 3.08753 0.00023 0.00000 0.00684 0.00685 3.09438 D55 -2.43118 -0.00005 0.00000 -0.00441 -0.00442 -2.43561 D56 0.54228 -0.00002 0.00000 0.00096 0.00096 0.54324 D57 1.28966 -0.00013 0.00000 0.00228 0.00228 1.29194 D58 -2.02006 -0.00010 0.00000 0.00765 0.00766 -2.01240 D59 -0.18528 -0.00035 0.00000 -0.00403 -0.00402 -0.18930 D60 -2.54486 -0.00050 0.00000 -0.00657 -0.00657 -2.55143 D61 2.33284 -0.00036 0.00000 -0.01004 -0.01004 2.32280 D62 -0.02674 -0.00050 0.00000 -0.01259 -0.01259 -0.03933 D63 3.14098 -0.00026 0.00000 -0.00704 -0.00704 3.13394 D64 -0.20241 -0.00017 0.00000 -0.00202 -0.00202 -0.20442 D65 -0.01677 -0.00023 0.00000 -0.00575 -0.00575 -0.02252 D66 2.92302 -0.00014 0.00000 -0.00072 -0.00072 2.92230 D67 -2.81885 0.00007 0.00000 0.00561 0.00561 -2.81324 D68 0.55155 -0.00024 0.00000 -0.01096 -0.01096 0.54059 D69 0.52000 0.00001 0.00000 0.00075 0.00075 0.52076 D70 -2.39279 -0.00031 0.00000 -0.01581 -0.01581 -2.40860 D71 -0.28939 0.00011 0.00000 0.00160 0.00158 -0.28781 D72 2.60576 0.00044 0.00000 0.01935 0.01935 2.62511 D73 2.71296 0.00018 0.00000 0.00419 0.00417 2.71714 D74 -0.25244 -0.00013 0.00000 -0.00254 -0.00253 -0.25497 D75 -0.15496 0.00011 0.00000 -0.00153 -0.00152 -0.15648 D76 2.97440 0.00016 0.00000 0.00191 0.00192 2.97631 D77 1.16137 -0.00017 0.00000 -0.00183 -0.00183 1.15954 D78 -1.99245 -0.00012 0.00000 0.00161 0.00161 -1.99085 D79 -2.76300 0.00000 0.00000 0.00008 0.00008 -2.76292 D80 0.36636 0.00005 0.00000 0.00352 0.00352 0.36988 D81 0.01368 -0.00013 0.00000 -0.00714 -0.00713 0.00655 D82 -3.13666 -0.00007 0.00000 -0.00328 -0.00328 -3.13994 D83 -3.12435 -0.00007 0.00000 -0.00390 -0.00389 -3.12824 D84 0.00850 -0.00001 0.00000 -0.00005 -0.00005 0.00845 D85 -3.01496 0.00002 0.00000 0.00127 0.00127 -3.01369 D86 0.12742 0.00002 0.00000 0.00113 0.00113 0.12855 D87 0.13575 -0.00004 0.00000 -0.00275 -0.00274 0.13301 D88 -3.00505 -0.00004 0.00000 -0.00289 -0.00288 -3.00794 D89 -3.13436 0.00001 0.00000 0.00056 0.00056 -3.13379 D90 0.01771 -0.00002 0.00000 -0.00097 -0.00097 0.01674 D91 0.00645 0.00001 0.00000 0.00070 0.00070 0.00716 D92 -3.12466 -0.00002 0.00000 -0.00083 -0.00083 -3.12550 D93 3.13556 -0.00000 0.00000 -0.00008 -0.00008 3.13548 D94 -0.00505 0.00000 0.00000 0.00005 0.00006 -0.00500 D95 -0.00527 -0.00000 0.00000 -0.00021 -0.00021 -0.00548 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00039 -0.00039 -0.00379 D98 -3.13982 -0.00003 0.00000 -0.00116 -0.00116 -3.14097 D99 3.12784 0.00003 0.00000 0.00115 0.00115 3.12899 D100 -0.00858 0.00001 0.00000 0.00039 0.00039 -0.00819 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00132 D102 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14018 D103 3.13556 0.00001 0.00000 0.00033 0.00033 3.13588 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00089 0.00090 0.00297 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14014 D107 3.14136 0.00001 0.00000 0.00047 0.00047 -3.14136 D108 -0.00133 0.00000 0.00000 0.00005 0.00005 -0.00129 D109 0.00106 -0.00001 0.00000 -0.00058 -0.00058 0.00048 D110 -3.14154 -0.00002 0.00000 -0.00071 -0.00071 3.14094 D111 -3.13943 -0.00000 0.00000 -0.00016 -0.00016 -3.13959 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.004160 0.000002 NO RMS Force 0.000782 0.000001 NO Maximum Displacement 0.162542 0.000006 NO RMS Displacement 0.027010 0.000004 NO Predicted change in Energy=-2.864291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557448 5.345573 7.257913 2 9 0 -1.141965 7.941534 3.824277 3 9 0 3.849949 9.615793 3.789740 4 8 0 3.087672 5.634702 4.899530 5 1 0 3.272907 5.372759 3.975286 6 7 0 5.328102 7.426393 0.978847 7 7 0 4.426566 6.015035 2.477779 8 7 0 4.980729 7.075964 3.106280 9 7 0 2.029995 7.558364 8.468449 10 7 0 -0.306334 9.374183 15.487666 11 6 0 4.654042 6.272091 1.202658 12 6 0 5.514433 7.905169 2.196885 13 6 0 4.927101 7.175639 4.556633 14 6 0 3.512421 6.939894 5.051565 15 6 0 2.398873 8.012525 4.897942 16 6 0 1.038546 7.520269 4.559924 17 6 0 0.086676 8.374545 4.140617 18 6 0 0.318037 9.808089 4.265496 19 6 0 1.605816 10.175445 4.188022 20 6 0 2.639225 9.352077 4.324678 21 6 0 3.034005 7.601272 6.276911 22 6 0 2.249285 6.944707 7.343320 23 6 0 0.942508 5.556218 8.844135 24 6 0 1.290504 6.783938 9.336851 25 6 0 0.946677 7.324518 10.665381 26 6 0 0.330794 6.525053 11.637774 27 6 0 0.004359 7.046796 12.878850 28 6 0 0.297679 8.386138 13.164702 29 6 0 0.917950 9.193921 12.205124 30 6 0 1.238401 8.661896 10.965726 31 6 0 -0.037562 8.931682 14.451826 32 1 0 4.324373 5.605518 0.418753 33 1 0 6.010125 8.826475 2.466560 34 1 0 0.814589 6.465979 4.667382 35 1 0 -0.498879 10.441593 4.605496 36 1 0 3.659757 8.394103 6.674498 37 1 0 0.362329 4.776158 9.315176 38 1 0 0.109765 5.483442 11.431480 39 1 0 -0.471512 6.424803 13.628566 40 1 0 1.143265 10.229671 12.433936 41 1 0 1.718210 9.277500 10.214445 42 1 0 5.309342 8.152171 4.842924 43 1 0 5.558798 6.396408 4.990992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.080915 0.000000 3 F 5.959746 5.265315 0.000000 4 O 2.826155 4.936342 4.202593 0.000000 5 H 3.703941 5.110039 4.286110 0.978342 0.000000 6 N 7.614087 7.086861 3.857398 4.858131 4.173714 7 N 5.615132 6.044252 3.875459 2.793236 1.996490 8 N 5.652359 6.225119 2.862955 2.979370 2.563734 9 N 2.566153 5.637063 5.425456 4.190028 5.148806 10 N 9.350519 11.780721 12.416704 11.730798 12.702647 11 C 6.863924 6.576748 4.303476 4.065298 3.225492 12 C 6.915438 6.852544 2.869482 4.283513 3.821027 13 C 4.690482 6.160884 2.775380 2.423956 2.514895 14 C 3.351381 4.916587 2.977678 1.380961 1.916156 15 C 3.659248 3.700720 2.429857 2.475579 2.929776 16 C 3.503956 2.339501 3.590041 2.805283 3.153723 17 C 4.588614 1.340570 3.978195 4.133845 4.380653 18 C 5.514050 2.410458 3.568995 5.048766 5.337380 19 C 5.723132 3.559911 2.346908 4.829130 5.088245 20 C 5.081947 4.066623 1.349652 3.788197 4.044576 21 C 2.868931 4.854886 3.303042 2.401553 3.212603 22 C 1.744467 4.987775 4.724909 2.896743 3.855188 23 C 1.714241 5.935800 7.104947 4.490857 5.400936 24 C 2.542073 6.135585 6.733544 4.923451 5.887930 25 C 3.987494 7.179404 7.807265 6.378431 7.346978 26 C 4.698833 8.076272 9.139408 7.334646 8.288397 27 C 6.074634 9.170600 10.198051 8.670086 9.631161 28 C 6.761820 9.461172 10.100524 9.146995 10.118191 29 C 6.300289 8.720683 8.921507 8.411149 9.374291 30 C 4.984743 7.562100 7.695771 7.027264 7.988985 31 C 8.194914 10.730559 11.369294 10.577501 11.549157 32 H 7.382246 6.850942 5.260317 4.648402 3.716004 33 H 7.409459 7.333410 2.653335 4.964623 4.657979 34 H 2.918561 2.591561 4.461502 2.431424 2.778031 35 H 6.101903 2.697064 4.501079 6.004666 6.349536 36 H 3.748815 5.602241 3.138556 3.330479 4.069879 37 H 2.446400 6.514021 8.131176 5.259517 6.110796 38 H 4.419667 8.091884 9.458409 7.180333 8.100157 39 H 6.772491 9.943544 11.209816 9.459817 10.407367 40 H 7.128617 9.196960 9.078828 9.036688 9.983673 41 H 4.922091 7.127388 6.777581 6.587392 7.522712 42 H 5.271231 6.534628 2.319744 3.358076 3.553166 43 H 4.717414 6.974873 3.837657 2.587475 2.702742 6 7 8 9 10 6 N 0.000000 7 N 2.247553 0.000000 8 N 2.183905 1.351917 0.000000 9 N 8.184684 6.634270 6.139413 0.000000 10 N 15.685872 14.245749 13.657729 7.617417 0.000000 11 C 1.355309 1.320514 2.092060 7.831465 15.436637 12 C 1.321954 2.198855 1.341425 7.182903 14.583696 13 C 3.608910 2.432934 1.454762 4.882827 12.317058 14 C 4.485578 2.883643 2.441019 3.775604 11.376329 15 C 4.927802 3.736133 3.279204 3.618128 11.014287 16 C 5.588668 4.252027 4.225080 4.032491 11.165179 17 C 6.194217 5.212194 5.167971 4.813810 11.397774 18 C 6.447890 5.870537 5.527114 5.065261 11.247897 19 C 5.631297 5.309480 4.708184 5.034987 11.488267 20 C 4.704562 4.212063 3.485373 4.556249 11.545090 21 C 5.776066 4.346122 3.757470 2.410957 9.956861 22 C 7.086441 5.410946 5.042868 1.300222 8.874903 23 C 9.197486 7.271840 7.179125 2.309189 7.763566 24 C 9.304363 7.581092 7.247279 1.378660 6.862345 25 C 10.631849 8.992286 8.571777 2.460645 5.387540 26 C 11.806702 10.046938 9.731998 3.741609 4.831681 27 C 13.042101 11.349129 10.966687 4.880220 3.509869 28 C 13.218219 11.699579 11.172258 5.073551 2.595617 29 C 12.190278 10.818361 10.187289 4.227817 3.508055 30 C 10.862314 9.445396 8.848225 2.842674 4.831304 31 C 14.580034 13.107748 12.543857 6.477777 1.158020 32 H 2.153315 2.101841 3.133021 8.595078 16.208591 33 H 2.153758 3.226759 2.129128 7.312469 14.482639 34 H 5.907579 4.247834 4.490640 4.137466 11.260224 35 H 7.496514 6.955688 6.603122 5.443401 10.936089 36 H 6.013342 4.884712 4.026740 2.563756 9.714029 37 H 10.058679 8.050021 8.072739 3.352421 7.725838 38 H 11.843295 9.954201 9.776061 4.095380 5.635925 39 H 13.951850 12.186022 11.868844 5.845453 3.490326 40 H 12.513604 11.299039 10.567742 4.862845 3.486899 41 H 10.087328 8.822408 8.125073 2.470050 5.649334 42 H 3.931692 3.307651 2.069333 4.924545 12.097092 43 H 4.148662 2.782739 2.085209 5.088742 12.387376 11 12 13 14 15 11 C 0.000000 12 C 2.096595 0.000000 13 C 3.484266 2.538815 0.000000 14 C 4.069809 3.617873 1.517185 0.000000 15 C 4.665836 4.124797 2.684921 1.553746 0.000000 16 C 5.089303 5.075990 3.903798 2.588166 1.485618 17 C 5.823466 5.784372 5.004014 3.824105 2.459848 18 C 6.378496 5.907858 5.315827 4.364463 2.820269 19 C 5.782756 4.939238 4.490617 3.853523 2.410633 20 C 4.826263 3.858480 3.166238 2.666358 1.476753 21 C 5.489926 4.784505 2.593131 1.472337 1.572920 22 C 6.628952 6.170047 3.871647 2.616807 2.672543 23 C 8.525264 8.402738 6.073070 4.785666 4.871025 24 C 8.817056 8.371251 6.019032 4.829587 4.737280 25 C 10.217402 9.639346 7.292650 6.184328 5.987119 26 C 11.298058 10.858417 8.467104 7.326185 7.205197 27 C 12.591791 12.049984 9.670020 8.578130 8.388160 28 C 12.904945 12.154787 9.848640 8.845856 8.537794 29 C 11.981224 11.088434 8.868267 7.936329 7.548757 30 C 10.615803 9.785175 7.542674 6.566107 6.211794 31 C 14.304721 13.493034 11.209211 10.243754 9.902412 32 H 1.080513 3.141082 4.466611 4.889046 5.437312 33 H 3.156151 1.080388 2.875170 4.059552 4.428913 34 H 5.175259 5.501197 4.174762 2.765952 2.225965 35 H 7.450950 6.956636 6.333253 5.343351 3.792475 36 H 5.952527 4.871129 2.752484 2.184112 2.211692 37 H 9.298902 9.327645 7.017007 5.725663 5.842392 38 H 11.220572 10.970549 8.563514 7.375815 7.370441 39 H 13.442390 12.988702 10.583419 9.471114 9.326510 40 H 12.414895 11.371351 9.257236 8.422288 7.955093 41 H 9.943034 8.976407 6.835616 5.944656 5.507148 42 H 4.149176 2.665445 1.087054 2.177629 2.914336 43 H 3.896860 3.175746 1.093119 2.118184 3.550439 16 17 18 19 20 16 C 0.000000 17 C 1.345980 0.000000 18 C 2.416597 1.457453 0.000000 19 C 2.740450 2.356538 1.341390 0.000000 20 C 2.443979 2.739516 2.366297 1.328361 0.000000 21 C 2.633717 3.721351 4.036374 3.609647 2.651864 22 C 3.089410 4.120512 4.626194 4.561537 3.880681 23 C 4.713935 5.549639 6.279514 6.592163 6.141082 24 C 4.839906 5.565975 5.984130 6.173506 5.791050 25 C 6.109285 6.664436 6.893609 7.107632 6.868787 26 C 7.182431 7.725773 8.070252 8.393440 8.173267 27 C 8.396323 8.838915 9.050580 9.374625 9.242873 28 C 8.679908 9.026559 9.012115 9.246276 9.195754 29 C 7.827179 8.148537 7.985911 8.106199 8.067789 30 C 6.509804 6.927564 6.859585 6.954358 6.822183 31 C 10.049866 10.326997 10.230144 10.468682 10.483370 32 H 5.622475 6.283141 6.964895 6.517836 5.668569 33 H 5.550220 6.172030 6.049761 4.917427 3.884820 34 H 1.083158 2.109494 3.402613 3.823084 3.431662 35 H 3.301497 2.198106 1.088246 2.162142 3.333707 36 H 3.479332 4.380393 4.355426 3.684347 2.735115 37 H 5.531712 6.308759 7.128924 7.548925 7.143414 38 H 7.227004 7.843194 8.372411 8.759038 8.477685 39 H 9.258542 9.702281 9.986846 10.368533 10.237576 40 H 8.327778 8.563703 8.220836 8.259055 8.292656 41 H 5.960152 6.353630 6.134493 6.093990 5.961811 42 H 4.326556 5.274365 5.290426 4.270672 2.972857 43 H 4.677773 5.880500 6.295354 5.527382 4.207596 21 22 23 24 25 21 C 0.000000 22 C 1.477867 0.000000 23 C 3.891946 2.426523 0.000000 24 C 3.615393 2.217943 1.367906 0.000000 25 C 4.867464 3.588473 2.538472 1.474936 0.000000 26 C 6.099545 4.722187 3.019479 2.506454 1.401429 27 C 7.285040 5.974296 4.402371 3.777436 2.421681 28 C 7.452862 6.306740 5.204954 4.266754 2.791923 29 C 6.492913 5.519832 4.952750 3.764811 2.422045 30 C 5.131676 4.134301 3.772789 2.486498 1.401388 31 C 8.833671 7.727134 6.618194 5.704343 4.229523 32 H 6.321875 7.351806 9.078904 9.493445 10.925071 33 H 4.987703 6.439546 8.777743 8.581822 9.752695 34 H 2.967370 3.073788 4.276598 4.704416 6.060572 35 H 4.831389 5.222671 6.626503 6.242279 6.966204 36 H 1.085459 2.130142 4.488246 3.910769 4.942870 37 H 4.934590 3.485889 1.080269 2.212049 2.942559 38 H 6.293327 4.840030 2.719028 2.733662 2.162612 39 H 8.229190 6.868578 5.064057 4.653225 3.406055 40 H 6.956460 6.158623 5.896451 4.635374 3.406809 41 H 4.477191 3.737288 4.040718 2.677864 2.147731 42 H 2.745353 4.132057 6.466676 6.182111 7.322490 43 H 3.078939 4.097189 6.071471 6.103688 7.371007 26 27 28 29 30 26 C 0.000000 27 C 1.385297 0.000000 28 C 2.407539 1.400565 0.000000 29 C 2.790967 2.428725 1.399300 0.000000 30 C 2.416919 2.791317 2.407591 1.386307 0.000000 31 C 3.721081 2.455362 1.437600 2.455493 3.722064 32 H 11.944063 13.266266 13.653033 12.782757 11.406283 33 H 11.030073 12.151225 12.135739 10.995676 9.748449 34 H 6.987410 8.271761 8.726892 8.016851 6.683622 35 H 8.092007 8.956912 8.838518 7.830608 6.829201 36 H 6.261745 7.326060 7.309335 6.224551 4.934502 37 H 2.907591 4.240721 5.277782 5.308215 4.311702 38 H 1.084603 2.133088 3.386002 3.875480 3.404896 39 H 2.148721 1.084160 2.157234 3.409518 3.875449 40 H 3.875330 3.409655 2.155841 1.084389 2.150026 41 H 3.395107 3.874581 3.393589 2.147138 1.083332 42 H 8.579244 9.692306 9.717175 8.635481 7.370283 43 H 8.457439 9.669183 9.922093 9.022596 7.713346 31 32 33 34 35 31 C 0.000000 32 H 15.067083 0.000000 33 H 13.425058 4.172510 0.000000 34 H 10.126262 5.577618 6.116302 0.000000 35 H 9.972104 8.011254 7.039232 4.187426 0.000000 36 H 8.628209 6.881298 4.839206 3.980095 5.076144 37 H 6.619174 9.774046 9.757367 4.966087 7.417541 38 H 4.586344 11.792285 11.240992 6.871330 8.458591 39 H 2.674044 14.077319 13.128977 9.053097 9.876798 40 H 2.674137 13.261480 11.180513 8.636710 8.001626 41 H 4.599752 10.781054 8.868691 6.284194 6.142549 42 H 11.023974 5.198932 2.567662 4.803838 6.247660 43 H 11.280702 4.801529 3.532941 4.755742 7.294352 36 37 38 39 40 36 H 0.000000 37 H 5.561991 0.000000 38 H 6.610845 2.245614 0.000000 39 H 8.324938 4.692404 2.459925 0.000000 40 H 6.547760 6.330666 4.959811 4.302519 0.000000 41 H 4.132944 4.786354 4.296876 4.958729 2.482605 42 H 2.476757 7.474720 8.807201 10.657841 8.904811 43 H 3.229758 6.951768 8.485597 10.534379 9.465107 41 42 43 41 H 0.000000 42 H 6.558646 0.000000 43 H 7.094735 1.779566 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250473 0.0635952 0.0617404 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0651110109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-53857.chk" B after Tr= 0.030202 -0.021837 0.014717 Rot= 0.999999 0.000505 -0.000252 -0.001403 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2230 2147. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2230 2147. Error on total polarization charges = 0.01019 SCF Done: E(RM062X) = -1754.22389284 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000528415 -0.000490777 0.000145405 2 9 -0.000661684 -0.000379558 0.000036885 3 9 -0.000245016 -0.000769592 0.000782834 4 8 0.000825709 -0.000293415 -0.000861708 5 1 -0.000424735 0.000755403 0.000628361 6 7 0.000835022 0.000797601 -0.001618257 7 7 -0.001123750 -0.000183578 0.001985790 8 7 0.000259390 -0.001727666 -0.001822471 9 7 -0.000031440 0.000079795 0.000694262 10 7 -0.000067076 -0.000065470 0.000127412 11 6 0.000894349 0.001308891 0.001782232 12 6 -0.000940217 -0.000724916 0.000086127 13 6 -0.001173693 0.000546997 -0.000887983 14 6 0.000772949 -0.001116091 0.000370714 15 6 0.000032443 0.001997396 -0.001108860 16 6 -0.000085180 -0.000605025 -0.000071522 17 6 0.001043555 0.001020848 0.000374017 18 6 -0.000722054 -0.001434277 -0.000296008 19 6 0.000300622 0.002492958 0.000092520 20 6 0.000590875 -0.001995649 0.000137471 21 6 -0.000144109 -0.000672465 0.000737655 22 6 -0.000840959 -0.000311102 -0.000175640 23 6 -0.000257565 0.000393892 -0.000309779 24 6 0.000533304 0.000264811 -0.000148312 25 6 0.000089671 0.000393685 0.000062850 26 6 0.000090061 -0.000074982 -0.000330025 27 6 -0.000056954 0.000346307 0.000402344 28 6 -0.000002898 -0.000436638 -0.000276526 29 6 -0.000153370 0.000273855 0.000521029 30 6 -0.000048173 -0.000729025 -0.000384707 31 6 0.000076746 0.000274331 0.000005006 32 1 0.000068323 0.000139682 0.000117745 33 1 -0.000009940 -0.000034947 -0.000164849 34 1 -0.000026414 0.000128987 -0.000139723 35 1 0.000044369 0.000043108 -0.000123813 36 1 0.000021587 0.000008498 -0.000183820 37 1 0.000031976 -0.000009057 -0.000228189 38 1 0.000012176 0.000063742 0.000039171 39 1 0.000032808 0.000033163 -0.000045088 40 1 -0.000011479 -0.000096535 -0.000032329 41 1 0.000021611 0.000046569 -0.000019379 42 1 -0.000137438 0.000641519 -0.000040157 43 1 0.000058184 0.000098726 0.000139314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492958 RMS 0.000676843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857069 RMS 0.000459968 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= -1.68D-04 DEPred=-2.86D-04 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3740D-01 Trust test= 5.88D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Eigenvalues --- 0.00654 0.00951 0.01062 0.01103 0.01211 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01729 0.01738 0.01787 0.01883 0.01931 Eigenvalues --- 0.02019 0.02091 0.02097 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02308 0.02379 0.02419 Eigenvalues --- 0.02495 0.02522 0.02550 0.02561 0.02635 Eigenvalues --- 0.02751 0.02880 0.04509 0.04579 0.05047 Eigenvalues --- 0.05694 0.09169 0.09205 0.11270 0.12638 Eigenvalues --- 0.14709 0.15684 0.15738 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16124 0.17952 0.19769 0.20482 0.21245 Eigenvalues --- 0.22002 0.22360 0.22776 0.22932 0.23221 Eigenvalues --- 0.23479 0.23822 0.23841 0.24260 0.24536 Eigenvalues --- 0.24606 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29556 0.30390 0.30421 Eigenvalues --- 0.31348 0.32684 0.33334 0.34091 0.34508 Eigenvalues --- 0.34835 0.34977 0.35166 0.35227 0.35320 Eigenvalues --- 0.35382 0.35429 0.35438 0.35520 0.35628 Eigenvalues --- 0.35895 0.35924 0.35945 0.36065 0.38055 Eigenvalues --- 0.39808 0.41839 0.42481 0.45328 0.45716 Eigenvalues --- 0.46458 0.46693 0.47862 0.48247 0.48991 Eigenvalues --- 0.49481 0.49715 0.52043 0.52237 0.54326 Eigenvalues --- 0.55133 0.55229 0.57175 0.58725 0.59956 Eigenvalues --- 0.62189 0.64478 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.90139092D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47662 0.52338 Iteration 1 RMS(Cart)= 0.02991752 RMS(Int)= 0.00024512 Iteration 2 RMS(Cart)= 0.00056605 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29656 -0.00011 0.00004 -0.00027 -0.00023 3.29634 R2 3.23945 -0.00007 0.00086 -0.00170 -0.00084 3.23861 R3 2.53331 0.00072 -0.00246 0.00528 0.00281 2.53612 R4 2.55047 -0.00068 0.00173 -0.00397 -0.00224 2.54824 R5 1.84880 -0.00088 0.00355 -0.00755 -0.00400 1.84480 R6 2.60964 -0.00053 -0.00012 -0.00057 -0.00068 2.60895 R7 2.56116 0.00021 -0.00199 0.00389 0.00190 2.56307 R8 2.49813 -0.00054 -0.00364 0.00590 0.00226 2.50039 R9 2.55475 -0.00186 -0.00057 -0.00147 -0.00205 2.55271 R10 2.49541 0.00026 0.00070 -0.00093 -0.00024 2.49517 R11 2.53493 0.00001 0.00244 -0.00438 -0.00194 2.53299 R12 2.74910 -0.00034 -0.00144 0.00192 0.00048 2.74959 R13 2.45706 0.00033 -0.00107 0.00228 0.00121 2.45827 R14 2.60529 -0.00065 -0.00185 0.00234 0.00050 2.60579 R15 2.18834 0.00011 -0.00061 0.00115 0.00054 2.18888 R16 2.04187 -0.00019 0.00007 -0.00051 -0.00044 2.04144 R17 2.04164 -0.00008 0.00030 -0.00069 -0.00039 2.04125 R18 2.86706 -0.00092 -0.00051 -0.00122 -0.00173 2.86534 R19 2.05423 0.00052 0.00104 -0.00080 0.00024 2.05447 R20 2.06570 0.00002 0.00136 -0.00237 -0.00102 2.06468 R21 2.93615 -0.00043 -0.00348 0.00536 0.00187 2.93802 R22 2.78231 0.00040 0.00187 -0.00296 -0.00109 2.78122 R23 2.80741 -0.00024 0.00147 -0.00332 -0.00185 2.80556 R24 2.79066 -0.00164 0.00108 -0.00552 -0.00443 2.78623 R25 2.97239 0.00046 -0.00071 0.00282 0.00212 2.97451 R26 2.54353 -0.00010 -0.00007 0.00004 -0.00004 2.54349 R27 2.04687 -0.00013 0.00006 -0.00037 -0.00031 2.04656 R28 2.75419 -0.00029 0.00128 -0.00260 -0.00132 2.75287 R29 2.53486 0.00101 -0.00210 0.00510 0.00300 2.53786 R30 2.05649 -0.00005 0.00027 -0.00059 -0.00031 2.05617 R31 2.51024 0.00119 -0.00220 0.00530 0.00310 2.51334 R32 2.79276 0.00007 -0.00021 0.00052 0.00031 2.79307 R33 2.05122 -0.00005 0.00070 -0.00135 -0.00065 2.05057 R34 2.58497 0.00019 -0.00007 0.00036 0.00029 2.58526 R35 2.04141 -0.00011 0.00015 -0.00049 -0.00034 2.04108 R36 2.78723 0.00009 -0.00040 0.00088 0.00049 2.78771 R37 2.64832 -0.00002 -0.00118 0.00207 0.00088 2.64920 R38 2.64824 -0.00045 -0.00140 0.00177 0.00037 2.64861 R39 2.61783 0.00037 0.00046 -0.00025 0.00020 2.61803 R40 2.04960 -0.00007 0.00075 -0.00149 -0.00074 2.04887 R41 2.64668 -0.00028 -0.00102 0.00139 0.00037 2.64705 R42 2.04877 -0.00007 0.00043 -0.00090 -0.00047 2.04830 R43 2.64429 -0.00016 -0.00056 0.00076 0.00019 2.64449 R44 2.71667 0.00020 0.00130 -0.00196 -0.00066 2.71601 R45 2.61974 0.00043 0.00068 -0.00057 0.00011 2.61985 R46 2.04920 -0.00010 0.00039 -0.00090 -0.00051 2.04869 R47 2.04720 0.00005 0.00062 -0.00100 -0.00038 2.04682 A1 1.55512 -0.00040 -0.00265 0.00358 0.00093 1.55604 A2 1.87425 -0.00075 -0.00276 0.00156 -0.00120 1.87305 A3 1.79918 -0.00175 -0.00342 0.00122 -0.00220 1.79698 A4 1.79829 -0.00151 -0.00318 0.00094 -0.00224 1.79605 A5 1.91030 0.00103 -0.00101 0.00434 0.00333 1.91363 A6 2.09687 -0.00133 -0.00176 -0.00048 -0.00224 2.09463 A7 2.27600 0.00030 0.00276 -0.00387 -0.00111 2.27489 A8 1.95025 -0.00017 0.00014 -0.00077 -0.00064 1.94962 A9 1.99427 0.00174 0.00474 -0.00277 0.00196 1.99623 A10 2.16199 -0.00090 -0.00327 0.00286 -0.00041 2.16158 A11 2.12693 -0.00084 -0.00147 -0.00008 -0.00155 2.12538 A12 1.92270 0.00049 0.00287 -0.00371 -0.00084 1.92186 A13 2.21868 -0.00040 -0.00311 0.00416 0.00104 2.21972 A14 2.14178 -0.00009 0.00021 -0.00037 -0.00017 2.14160 A15 1.92725 -0.00079 0.00110 -0.00481 -0.00372 1.92353 A16 1.88720 0.00058 -0.00059 0.00516 0.00456 1.89177 A17 1.90287 -0.00006 -0.00133 -0.00044 -0.00178 1.90110 A18 1.96226 0.00015 -0.00190 0.00495 0.00305 1.96531 A19 1.87387 0.00014 0.00052 -0.00224 -0.00174 1.87213 A20 1.90977 -0.00003 0.00223 -0.00284 -0.00060 1.90917 A21 1.97985 -0.00004 -0.00269 0.00445 0.00169 1.98154 A22 2.00551 0.00094 0.00587 -0.00763 -0.00179 2.00373 A23 2.00010 0.00009 -0.00083 0.00217 0.00132 2.00142 A24 2.12791 -0.00127 -0.00363 -0.00346 -0.00709 2.12082 A25 2.09980 0.00021 0.00291 0.00194 0.00485 2.10465 A26 2.03755 0.00033 0.00096 -0.00027 0.00070 2.03825 A27 2.15071 -0.00084 -0.00399 0.00243 -0.00156 2.14915 A28 1.94043 0.00047 0.00090 -0.00004 0.00087 1.94129 A29 2.07439 0.00001 0.00238 -0.00106 0.00131 2.07570 A30 2.10804 -0.00038 -0.00168 0.00053 -0.00116 2.10689 A31 2.10381 -0.00050 -0.00070 -0.00051 -0.00122 2.10259 A32 2.08205 0.00034 0.00109 -0.00065 0.00044 2.08249 A33 2.09723 0.00016 -0.00040 0.00120 0.00080 2.09804 A34 2.11373 -0.00043 0.00019 -0.00183 -0.00164 2.11209 A35 2.07535 -0.00002 -0.00007 -0.00016 -0.00022 2.07512 A36 2.07753 0.00046 -0.00057 0.00273 0.00215 2.07968 A37 2.00074 0.00042 -0.00015 0.00241 0.00227 2.00301 A38 2.07167 -0.00015 -0.00075 0.00025 -0.00048 2.07119 A39 2.18866 -0.00028 -0.00098 0.00015 -0.00081 2.18785 A40 2.17873 -0.00157 0.00257 -0.00846 -0.00590 2.17283 A41 2.06816 -0.00148 -0.00195 -0.00041 -0.00237 2.06579 A42 2.13648 0.00063 0.00337 -0.00377 -0.00040 2.13607 A43 2.06641 0.00089 -0.00191 0.00619 0.00427 2.07067 A44 2.18158 0.00065 0.00024 0.00081 0.00105 2.18263 A45 2.03266 -0.00057 0.00224 -0.00409 -0.00185 2.03081 A46 2.13455 0.00098 0.00384 -0.00566 -0.00181 2.13274 A47 1.94220 -0.00088 -0.00151 0.00022 -0.00129 1.94091 A48 1.94582 -0.00001 -0.00236 0.00429 0.00193 1.94775 A49 1.99119 0.00034 0.00188 -0.00233 -0.00046 1.99073 A50 2.19261 0.00011 -0.00004 0.00035 0.00031 2.19291 A51 2.09936 -0.00045 -0.00185 0.00195 0.00011 2.09947 A52 1.93085 0.00033 0.00212 -0.00283 -0.00072 1.93013 A53 2.10297 -0.00036 -0.00005 -0.00123 -0.00129 2.10168 A54 2.24935 0.00003 -0.00206 0.00409 0.00203 2.25138 A55 1.99734 -0.00010 -0.00154 0.00232 0.00078 1.99812 A56 2.07890 -0.00012 -0.00102 0.00152 0.00050 2.07941 A57 2.20693 0.00022 0.00255 -0.00385 -0.00130 2.20563 A58 2.11571 0.00019 0.00222 -0.00342 -0.00119 2.11452 A59 2.08781 -0.00009 -0.00094 0.00143 0.00048 2.08830 A60 2.07966 -0.00009 -0.00128 0.00199 0.00071 2.08037 A61 2.10636 0.00004 0.00085 -0.00139 -0.00054 2.10582 A62 2.10068 0.00001 -0.00156 0.00283 0.00127 2.10195 A63 2.07611 -0.00004 0.00070 -0.00143 -0.00072 2.07538 A64 2.08709 -0.00000 0.00146 -0.00258 -0.00112 2.08597 A65 2.10236 0.00000 0.00138 -0.00246 -0.00108 2.10128 A66 2.09372 0.00000 -0.00284 0.00505 0.00221 2.09593 A67 2.10008 -0.00002 -0.00318 0.00560 0.00242 2.10251 A68 2.09069 0.00010 0.00125 -0.00194 -0.00069 2.09000 A69 2.09241 -0.00008 0.00193 -0.00367 -0.00174 2.09067 A70 2.08749 -0.00003 0.00234 -0.00427 -0.00193 2.08556 A71 2.09300 0.00003 -0.00295 0.00536 0.00242 2.09541 A72 2.10270 -0.00000 0.00060 -0.00109 -0.00049 2.10221 A73 2.10567 0.00011 -0.00019 0.00065 0.00046 2.10612 A74 2.07815 -0.00003 -0.00236 0.00416 0.00180 2.07995 A75 2.09937 -0.00008 0.00255 -0.00480 -0.00225 2.09711 A76 3.14457 -0.00025 -0.00213 -0.00744 -0.00957 3.13500 A77 3.14157 0.00000 0.00005 -0.00008 -0.00003 3.14154 D1 0.00350 0.00032 0.00473 0.00425 0.00898 0.01248 D2 3.13678 0.00019 0.00300 0.00097 0.00398 3.14076 D3 -0.00549 -0.00030 -0.00456 -0.00394 -0.00850 -0.01399 D4 3.12996 -0.00012 -0.00304 0.00004 -0.00301 3.12696 D5 -0.87391 0.00022 0.00352 -0.00678 -0.00326 -0.87717 D6 1.68807 -0.00080 0.00149 -0.01796 -0.01648 1.67159 D7 2.90549 -0.00023 0.00321 -0.01908 -0.01586 2.88963 D8 -0.00705 -0.00000 -0.00057 0.00134 0.00076 -0.00629 D9 3.13639 -0.00008 -0.00137 -0.00051 -0.00188 3.13451 D10 0.00259 0.00017 0.00300 0.00004 0.00303 0.00563 D11 -3.13111 -0.00004 0.00635 -0.01220 -0.00585 -3.13695 D12 -0.00628 0.00027 0.00380 0.00198 0.00580 -0.00048 D13 3.13132 0.00015 0.00199 0.00034 0.00234 3.13366 D14 0.00836 -0.00016 -0.00200 -0.00209 -0.00408 0.00428 D15 -3.13505 -0.00008 -0.00121 -0.00028 -0.00150 -3.13655 D16 0.00234 -0.00029 -0.00447 -0.00132 -0.00579 -0.00344 D17 3.13646 -0.00009 -0.00769 0.01031 0.00263 3.13909 D18 -3.13471 -0.00015 -0.00239 0.00053 -0.00186 -3.13657 D19 -0.00060 0.00005 -0.00560 0.01216 0.00656 0.00596 D20 -0.86167 0.00033 -0.00620 0.02501 0.01881 -0.84286 D21 -3.01521 0.00026 -0.00414 0.01852 0.01437 -3.00084 D22 1.19308 -0.00001 -0.00573 0.01920 0.01347 1.20655 D23 2.27497 0.00018 -0.00847 0.02301 0.01454 2.28952 D24 0.12143 0.00011 -0.00641 0.01651 0.01011 0.13154 D25 -1.95346 -0.00015 -0.00800 0.01720 0.00921 -1.94425 D26 -0.00046 -0.00025 -0.00349 -0.00328 -0.00676 -0.00722 D27 -3.13423 -0.00012 -0.00188 -0.00018 -0.00205 -3.13628 D28 -0.00397 0.00001 -0.00017 0.00012 -0.00005 -0.00402 D29 -3.14106 0.00010 0.00166 0.00135 0.00302 -3.13804 D30 1.21194 -0.00081 -0.01319 -0.03103 -0.04423 1.16771 D31 -1.30445 -0.00058 -0.01458 -0.01770 -0.03227 -1.33673 D32 -2.60751 -0.00039 -0.01454 -0.01778 -0.03231 -2.63982 D33 -2.96189 -0.00052 -0.01448 -0.02445 -0.03894 -3.00083 D34 0.80490 -0.00029 -0.01586 -0.01112 -0.02698 0.77792 D35 -0.49815 -0.00010 -0.01583 -0.01120 -0.02702 -0.52517 D36 -0.86056 -0.00037 -0.01252 -0.02646 -0.03899 -0.89956 D37 2.90622 -0.00014 -0.01390 -0.01313 -0.02704 2.87919 D38 1.60317 0.00005 -0.01387 -0.01321 -0.02707 1.57610 D39 -0.03853 -0.00009 -0.00620 0.00780 0.00159 -0.03695 D40 -2.55978 -0.00021 -0.00281 0.00405 0.00123 -2.55855 D41 2.46948 -0.00065 -0.00767 -0.00175 -0.00941 2.46007 D42 -0.05177 -0.00078 -0.00429 -0.00550 -0.00976 -0.06154 D43 0.07999 -0.00029 -0.00334 0.00339 0.00005 0.08004 D44 2.66289 -0.00018 -0.00373 0.00666 0.00293 2.66582 D45 -2.37643 -0.00067 -0.00133 -0.01082 -0.01215 -2.38858 D46 0.20648 -0.00057 -0.00172 -0.00755 -0.00928 0.19721 D47 -2.90178 0.00032 0.00397 -0.00113 0.00284 -2.89894 D48 0.25455 0.00026 0.00466 -0.00416 0.00049 0.25504 D49 -0.30880 -0.00002 -0.00075 0.00306 0.00232 -0.30648 D50 2.84754 -0.00008 -0.00007 0.00003 -0.00003 2.84750 D51 2.25947 0.00003 0.00118 0.00236 0.00354 2.26302 D52 -0.86738 -0.00004 0.00187 -0.00068 0.00119 -0.86619 D53 0.11554 -0.00008 -0.00077 -0.00921 -0.00997 0.10556 D54 3.09438 0.00021 -0.00359 0.00386 0.00028 3.09466 D55 -2.43561 -0.00019 0.00232 -0.01264 -0.01032 -2.44593 D56 0.54324 0.00010 -0.00050 0.00043 -0.00007 0.54317 D57 1.29194 -0.00039 -0.00119 -0.01132 -0.01251 1.27943 D58 -2.01240 -0.00010 -0.00401 0.00175 -0.00226 -2.01467 D59 -0.18930 0.00013 0.00210 -0.00444 -0.00234 -0.19165 D60 -2.55143 0.00013 0.00344 -0.00519 -0.00176 -2.55319 D61 2.32280 0.00048 0.00526 -0.00548 -0.00022 2.32258 D62 -0.03933 0.00048 0.00659 -0.00622 0.00037 -0.03896 D63 3.13394 0.00005 0.00369 -0.00481 -0.00113 3.13281 D64 -0.20442 0.00012 0.00105 -0.00049 0.00056 -0.20387 D65 -0.02252 0.00012 0.00301 -0.00176 0.00124 -0.02128 D66 2.92230 0.00019 0.00038 0.00255 0.00293 2.92523 D67 -2.81324 -0.00015 -0.00294 -0.00005 -0.00299 -2.81623 D68 0.54059 -0.00006 0.00574 -0.01335 -0.00761 0.53298 D69 0.52076 -0.00017 -0.00040 -0.00407 -0.00448 0.51628 D70 -2.40860 -0.00008 0.00828 -0.01737 -0.00909 -2.41769 D71 -0.28781 0.00017 -0.00083 0.00740 0.00657 -0.28124 D72 2.62511 0.00011 -0.01013 0.02176 0.01163 2.63674 D73 2.71714 0.00008 -0.00218 0.00868 0.00651 2.72365 D74 -0.25497 -0.00001 0.00132 -0.00531 -0.00400 -0.25897 D75 -0.15648 0.00002 0.00080 0.00924 0.01004 -0.14644 D76 2.97631 -0.00012 -0.00100 0.00576 0.00476 2.98107 D77 1.15954 0.00041 0.00096 0.00919 0.01015 1.16969 D78 -1.99085 0.00027 -0.00084 0.00571 0.00486 -1.98598 D79 -2.76292 0.00008 -0.00004 0.00835 0.00831 -2.75461 D80 0.36988 -0.00006 -0.00184 0.00487 0.00302 0.37290 D81 0.00655 0.00024 0.00373 0.00306 0.00679 0.01334 D82 -3.13994 0.00014 0.00172 0.00174 0.00346 -3.13648 D83 -3.12824 0.00004 0.00204 -0.00132 0.00071 -3.12753 D84 0.00845 -0.00006 0.00002 -0.00264 -0.00262 0.00584 D85 -3.01369 -0.00006 -0.00066 -0.00169 -0.00235 -3.01604 D86 0.12855 -0.00005 -0.00059 -0.00147 -0.00205 0.12650 D87 0.13301 0.00004 0.00144 -0.00032 0.00111 0.13412 D88 -3.00794 0.00005 0.00151 -0.00009 0.00141 -3.00652 D89 -3.13379 0.00001 -0.00030 0.00085 0.00055 -3.13324 D90 0.01674 0.00001 0.00051 -0.00052 -0.00001 0.01673 D91 0.00716 -0.00000 -0.00037 0.00062 0.00025 0.00741 D92 -3.12550 0.00000 0.00044 -0.00075 -0.00031 -3.12581 D93 3.13548 -0.00001 0.00004 -0.00057 -0.00053 3.13495 D94 -0.00500 -0.00001 -0.00003 -0.00020 -0.00023 -0.00523 D95 -0.00548 -0.00001 0.00011 -0.00035 -0.00023 -0.00572 D96 3.13723 0.00000 0.00004 0.00003 0.00007 3.13730 D97 -0.00379 0.00000 0.00020 -0.00027 -0.00006 -0.00385 D98 -3.14097 0.00000 0.00060 -0.00100 -0.00040 -3.14137 D99 3.12899 0.00000 -0.00060 0.00110 0.00050 3.12949 D100 -0.00819 0.00000 -0.00020 0.00037 0.00016 -0.00803 D101 -0.00132 0.00000 0.00021 -0.00036 -0.00014 -0.00147 D102 -3.14018 -0.00000 -0.00001 -0.00013 -0.00014 -3.14032 D103 3.13588 0.00000 -0.00017 0.00035 0.00018 3.13606 D104 -0.00297 -0.00000 -0.00039 0.00058 0.00018 -0.00279 D105 0.00297 -0.00001 -0.00047 0.00063 0.00016 0.00313 D106 -3.14014 -0.00000 -0.00025 0.00042 0.00017 -3.13997 D107 -3.14136 -0.00000 -0.00025 0.00041 0.00016 -3.14120 D108 -0.00129 0.00000 -0.00002 0.00020 0.00018 -0.00111 D109 0.00048 0.00001 0.00030 -0.00027 0.00003 0.00051 D110 3.14094 0.00000 0.00037 -0.00064 -0.00027 3.14067 D111 -3.13959 0.00000 0.00008 -0.00007 0.00001 -3.13957 D112 0.00088 -0.00001 0.00015 -0.00044 -0.00029 0.00059 Item Value Threshold Converged? Maximum Force 0.001857 0.000002 NO RMS Force 0.000460 0.000001 NO Maximum Displacement 0.176620 0.000006 NO RMS Displacement 0.029786 0.000004 NO Predicted change in Energy=-1.471288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584585 5.349041 7.259944 2 9 0 -1.133270 7.957048 3.830383 3 9 0 3.857305 9.642338 3.817327 4 8 0 3.102059 5.657426 4.892200 5 1 0 3.273937 5.408394 3.964053 6 7 0 5.306589 7.353030 0.957510 7 7 0 4.416031 5.986887 2.507285 8 7 0 4.974445 7.066638 3.096406 9 7 0 2.040383 7.564089 8.472815 10 7 0 -0.340139 9.344079 15.487977 11 6 0 4.637001 6.203959 1.223745 12 6 0 5.497558 7.870648 2.160144 13 6 0 4.930960 7.210009 4.543690 14 6 0 3.524339 6.962033 5.052614 15 6 0 2.406305 8.032303 4.905224 16 6 0 1.047884 7.538408 4.566236 17 6 0 0.095309 8.392993 4.149234 18 6 0 0.322712 9.826272 4.276260 19 6 0 1.610655 10.200025 4.204824 20 6 0 2.643517 9.372985 4.339376 21 6 0 3.046444 7.615758 6.281569 22 6 0 2.263448 6.953562 7.345989 23 6 0 0.956784 5.557363 8.840946 24 6 0 1.300986 6.784828 9.337380 25 6 0 0.949131 7.321308 10.665756 26 6 0 0.330442 6.516247 11.632409 27 6 0 -0.004435 7.033474 12.873246 28 6 0 0.283663 8.373304 13.163048 29 6 0 0.906679 9.187193 12.210282 30 6 0 1.235235 8.658919 10.971338 31 6 0 -0.060162 8.914605 14.449309 32 1 0 4.303477 5.512055 0.464115 33 1 0 5.995691 8.798659 2.399829 34 1 0 0.826345 6.483290 4.668798 35 1 0 -0.498549 10.457646 4.609153 36 1 0 3.671282 8.408528 6.679776 37 1 0 0.377449 4.773879 9.306907 38 1 0 0.113251 5.474932 11.422625 39 1 0 -0.482503 6.407159 13.617591 40 1 0 1.127970 10.222857 12.442119 41 1 0 1.716892 9.279464 10.225618 42 1 0 5.300282 8.199477 4.801594 43 1 0 5.577033 6.452891 4.994353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094147 0.000000 3 F 5.953929 5.267467 0.000000 4 O 2.829141 4.934950 4.195864 0.000000 5 H 3.704096 5.092836 4.276463 0.976226 0.000000 6 N 7.588805 7.077430 3.939532 4.818383 4.117352 7 N 5.568815 6.035467 3.923100 2.742788 1.939383 8 N 5.637050 6.215765 2.898614 2.952386 2.528698 9 N 2.566173 5.637257 5.412383 4.193247 5.147583 10 N 9.346946 11.766580 12.406109 11.735016 12.702440 11 C 6.817905 6.569925 4.376876 4.014014 3.162302 12 C 6.904913 6.838497 2.928408 4.254515 3.776410 13 C 4.694620 6.151566 2.756187 2.424222 2.515457 14 C 3.352118 4.917035 2.969989 1.380599 1.913495 15 C 3.663309 3.699938 2.425104 2.474729 2.919501 16 C 3.512470 2.339695 3.588904 2.804279 3.139251 17 C 4.600012 1.342059 3.977894 4.132296 4.364150 18 C 5.526327 2.410951 3.569005 5.048111 5.322109 19 C 5.732930 3.563745 2.347042 4.830318 5.077815 20 C 5.083619 4.065473 1.348469 3.784343 4.031908 21 C 2.869191 4.857448 3.291962 2.401771 3.208597 22 C 1.744347 4.990407 4.713953 2.899020 3.853067 23 C 1.713797 5.935703 7.094842 4.494976 5.401433 24 C 2.541191 6.134063 6.720946 4.926918 5.887253 25 C 3.986626 7.173764 7.793948 6.382597 7.346889 26 C 4.696136 8.067836 9.126155 7.338245 8.288255 27 C 6.072187 9.159730 10.184737 8.674152 9.631320 28 C 6.759083 9.448789 10.085825 9.150206 10.117012 29 C 6.300540 8.711909 8.908144 8.416250 9.374621 30 C 4.985156 7.556169 7.682593 7.032063 7.989009 31 C 8.191789 10.715879 11.354082 10.580509 11.547741 32 H 7.321355 6.846019 5.338759 4.590477 3.649694 33 H 7.414745 7.319623 2.700703 4.944934 4.620460 34 H 2.928394 2.591331 4.459967 2.431221 2.764557 35 H 6.120783 2.694873 4.501686 6.007212 6.335830 36 H 3.748515 5.604159 3.122580 3.329866 4.066183 37 H 2.445004 6.512078 8.120762 5.262489 6.110510 38 H 4.416852 8.084358 9.445939 7.184199 8.100904 39 H 6.768466 9.930514 11.195780 9.462749 10.406688 40 H 7.128641 9.187442 9.064949 9.041099 9.983078 41 H 4.925541 7.125395 6.766035 6.594179 7.524412 42 H 5.289128 6.510961 2.265571 3.361907 3.549324 43 H 4.721338 6.974632 3.809912 2.601672 2.730705 6 7 8 9 10 6 N 0.000000 7 N 2.249721 0.000000 8 N 2.183396 1.350834 0.000000 9 N 8.197101 6.612021 6.145075 0.000000 10 N 15.715733 14.226392 13.674156 7.618907 0.000000 11 C 1.356316 1.320387 2.089244 7.819296 15.430508 12 C 1.323150 2.199719 1.340398 7.203878 14.624665 13 C 3.608635 2.430664 1.455018 4.890688 12.333537 14 C 4.483210 2.867878 2.437313 3.776556 11.380032 15 C 4.945453 3.738025 3.286285 3.616743 11.011738 16 C 5.585144 4.241569 4.219105 4.030766 11.156678 17 C 6.198876 5.210948 5.164652 4.812873 11.386890 18 C 6.478430 5.884336 5.535906 5.067439 11.241640 19 C 5.684220 5.338755 4.728825 5.034736 11.482498 20 C 4.754912 4.238399 3.506770 4.552053 11.540985 21 C 5.789896 4.332922 3.763507 2.411718 9.960621 22 C 7.087521 5.383413 5.041949 1.300860 8.876102 23 C 9.181165 7.229532 7.170721 2.310120 7.759139 24 C 9.305371 7.549199 7.247308 1.378923 6.860969 25 C 10.641357 8.964414 8.576891 2.461455 5.385874 26 C 11.807443 10.011999 9.733089 3.742312 4.828221 27 C 13.049669 11.317642 10.971643 4.881253 3.505482 28 C 13.238048 11.675476 11.182490 5.073380 2.595539 29 C 12.220812 10.803039 10.203244 4.229469 3.510335 30 C 10.888436 9.428543 8.861806 2.844211 4.832315 31 C 14.603738 13.085097 12.555901 6.477242 1.158303 32 H 2.153802 2.100638 3.129838 8.571564 16.185302 33 H 2.155224 3.226909 2.127925 7.351856 14.551283 34 H 5.882405 4.219525 4.474309 4.136733 11.251641 35 H 7.528131 6.968402 6.613698 5.454056 10.936815 36 H 6.044224 4.881463 4.042208 2.566690 9.723742 37 H 10.032989 8.001024 8.059741 3.353555 7.720575 38 H 11.832863 9.912582 9.771931 4.096314 5.630537 39 H 13.952989 12.149533 11.870489 5.845696 3.484839 40 H 12.553606 11.289629 10.587702 4.863838 3.493543 41 H 10.123977 8.814708 8.144563 2.473758 5.650484 42 H 3.936178 3.307765 2.072960 4.950608 12.137678 43 H 4.144816 2.783989 2.083747 5.083537 12.389028 11 12 13 14 15 11 C 0.000000 12 C 2.096486 0.000000 13 C 3.481463 2.537473 0.000000 14 C 4.058686 3.617396 1.516271 0.000000 15 C 4.676765 4.137322 2.679693 1.554735 0.000000 16 C 5.082791 5.069444 3.897003 2.588745 1.484639 17 C 5.829007 5.780451 4.993853 3.823871 2.458114 18 C 6.407190 5.922959 5.305874 4.365433 2.820511 19 C 5.832165 4.971391 4.481010 3.855584 2.413014 20 C 4.870714 3.892508 3.154775 2.664065 1.474408 21 C 5.486769 4.801987 2.595430 1.471758 1.574044 22 C 6.608898 6.180089 3.877404 2.617153 2.672345 23 C 8.484329 8.402561 6.082082 4.787160 4.869944 24 C 8.791898 8.384685 6.028014 4.830520 4.735181 25 C 10.198059 9.661024 7.303905 6.186125 5.984363 26 C 11.268729 10.874616 8.479151 7.327578 7.201573 27 C 12.567494 12.072421 9.683532 8.580189 8.384433 28 C 12.892035 12.186109 9.861235 8.847192 8.533086 29 C 11.979940 11.127207 8.881482 7.939502 7.546292 30 C 10.611994 9.819670 7.554627 6.568921 6.209815 31 C 14.294281 13.527811 11.222220 10.244953 9.897044 32 H 1.080282 3.140909 4.463151 4.874815 5.447417 33 H 3.156213 1.080181 2.872909 4.064240 4.443872 34 H 5.144658 5.480724 4.170328 2.766891 2.225222 35 H 7.478550 6.974489 6.327005 5.347859 3.795803 36 H 5.963305 4.904250 2.754288 2.182108 2.211504 37 H 9.248049 9.321036 7.025484 5.726251 5.840240 38 H 11.180918 10.978332 8.575579 7.377264 7.367141 39 H 13.411116 13.006768 10.596500 9.472143 9.321569 40 H 12.422429 11.416882 9.269583 8.424983 7.952199 41 H 9.950853 9.018319 6.848152 5.949565 5.507931 42 H 4.150065 2.669140 1.087180 2.179048 2.900653 43 H 3.893984 3.170030 1.092582 2.115697 3.543445 16 17 18 19 20 16 C 0.000000 17 C 1.345959 0.000000 18 C 2.417495 1.456755 0.000000 19 C 2.744364 2.358967 1.342979 0.000000 20 C 2.441962 2.736768 2.365500 1.330001 0.000000 21 C 2.634880 3.722922 4.040588 3.612865 2.649964 22 C 3.089768 4.122139 4.630567 4.564271 3.877857 23 C 4.712323 5.549333 6.281878 6.593594 6.137440 24 C 4.836916 5.563876 5.985176 6.172730 5.786276 25 C 6.104181 6.659022 6.891509 7.104102 6.863192 26 C 7.175676 7.718508 8.066551 8.389170 8.166981 27 C 8.388609 8.829872 9.045160 9.368944 9.236444 28 C 8.671001 9.015803 9.004867 9.238376 9.188333 29 C 7.821117 8.140612 7.981111 8.099923 8.062399 30 C 6.505073 6.921796 6.857075 6.949940 6.817336 31 C 10.039761 10.314446 10.220990 10.459130 10.475243 32 H 5.615371 6.291946 6.999386 6.574288 5.716633 33 H 5.546382 6.167617 6.062976 4.944733 3.915197 34 H 1.082992 2.109817 3.403418 3.826817 3.429426 35 H 3.303823 2.197039 1.088081 2.163005 3.334943 36 H 3.479422 4.380807 4.358877 3.685245 2.732023 37 H 5.528659 6.307074 7.130012 7.549510 7.138851 38 H 7.220910 7.836939 8.369501 8.755876 8.471686 39 H 9.249261 9.691604 9.979938 10.361820 10.230024 40 H 8.321191 8.554924 8.215045 8.251456 8.286954 41 H 5.958813 6.351205 6.134949 6.091689 5.959465 42 H 4.309907 5.249263 5.262950 4.239301 2.940946 43 H 4.677053 5.876013 6.285161 5.513304 4.190640 21 22 23 24 25 21 C 0.000000 22 C 1.478031 0.000000 23 C 3.892824 2.427270 0.000000 24 C 3.615943 2.218207 1.368061 0.000000 25 C 4.868933 3.589361 2.538009 1.475193 0.000000 26 C 6.100579 4.722409 3.017288 2.506242 1.401897 27 C 7.286777 5.974969 4.400260 3.777340 2.421807 28 C 7.453964 6.306615 5.202228 4.265435 2.790343 29 C 6.495970 5.521890 4.952837 3.765687 2.422579 30 C 5.134452 4.136257 3.773030 2.487240 1.401585 31 C 8.834589 7.726707 6.615058 5.702674 4.227593 32 H 6.312565 7.321192 9.020737 9.453557 10.890294 33 H 5.016496 6.465178 8.796851 8.615416 9.796728 34 H 2.968561 3.074699 4.275650 4.702326 6.056472 35 H 4.841516 5.234262 6.636177 6.251724 6.972434 36 H 1.085116 2.131376 4.490913 3.913766 4.947746 37 H 4.934823 3.486145 1.080091 2.213089 2.943244 38 H 6.294220 4.840315 2.717243 2.734006 2.163481 39 H 8.229908 6.868172 5.060636 4.652276 3.405668 40 H 6.959158 6.160206 5.896150 4.635665 3.406823 41 H 4.482315 3.741765 4.043404 2.680514 2.148850 42 H 2.758775 4.153145 6.493312 6.210391 7.354732 43 H 3.068072 4.093985 6.078236 6.103822 7.371325 26 27 28 29 30 26 C 0.000000 27 C 1.385404 0.000000 28 C 2.407012 1.400761 0.000000 29 C 2.792837 2.430670 1.399403 0.000000 30 C 2.417996 2.792151 2.406378 1.386363 0.000000 31 C 3.720164 2.454737 1.437251 2.454043 3.720175 32 H 11.896394 13.223440 13.623823 12.767823 11.389408 33 H 11.070004 12.198765 12.192419 11.058662 9.805726 34 H 6.981324 8.264737 8.718884 8.011962 6.680013 35 H 8.096170 8.959037 8.838861 7.833638 6.835117 36 H 6.266619 7.332172 7.315054 6.231841 4.941106 37 H 2.906203 4.239149 5.275839 5.309144 4.312733 38 H 1.084213 2.132418 3.385066 3.876959 3.405918 39 H 2.147959 1.083913 2.158551 3.411588 3.876041 40 H 3.876937 3.411800 2.157184 1.084121 2.149559 41 H 3.396567 3.875226 3.391720 2.145658 1.083129 42 H 8.613512 9.728883 9.752466 8.669947 7.402800 43 H 8.461354 9.672994 9.921458 9.019880 7.709872 31 32 33 34 35 31 C 0.000000 32 H 15.040091 0.000000 33 H 13.486170 4.172810 0.000000 34 H 10.117094 5.541940 6.101745 0.000000 35 H 9.970046 8.043610 7.057514 4.189797 0.000000 36 H 8.633969 6.886485 4.886003 3.980483 5.086635 37 H 6.616752 9.703276 9.770938 4.963432 7.425731 38 H 4.585001 11.732361 11.272139 6.865819 8.463163 39 H 2.675334 14.025717 13.172868 9.044323 9.877179 40 H 2.674321 13.257001 11.250362 8.631331 8.003502 41 H 4.596804 10.778253 8.932093 6.284100 6.151502 42 H 11.060025 5.198999 2.571204 4.793646 6.225977 43 H 11.279813 4.798977 3.522706 4.761927 7.286915 36 37 38 39 40 36 H 0.000000 37 H 5.564335 0.000000 38 H 6.615148 2.244446 0.000000 39 H 8.330227 4.689256 2.458017 0.000000 40 H 6.554756 6.331209 4.961030 4.305219 0.000000 41 H 4.141397 4.789409 4.298715 4.959128 2.479858 42 H 2.494977 7.501123 8.841181 10.694616 8.937554 43 H 3.208902 6.960810 8.493056 10.539464 9.459177 41 42 43 41 H 0.000000 42 H 6.589923 0.000000 43 H 7.089170 1.778851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254711 0.0636631 0.0616904 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0267265263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-53857.chk" B after Tr= -0.007362 0.012385 -0.007519 Rot= 1.000000 -0.000340 0.000226 0.000565 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 3.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2082 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2543 896. Error on total polarization charges = 0.01019 SCF Done: E(RM062X) = -1754.22392393 A.U. after 11 cycles NFock= 11 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 -0.000030995 -0.000202365 -0.000728304 2 9 0.000222737 0.000019029 0.000246721 3 9 0.000358506 -0.000162778 -0.000455103 4 8 -0.000093695 0.000900185 0.003311458 5 1 0.000567610 -0.000518866 -0.001769035 6 7 0.000052172 -0.000149942 -0.000289444 7 7 0.000440426 0.000288574 -0.000418064 8 7 -0.000582812 0.000017255 0.000868881 9 7 -0.000455368 -0.000271357 0.000189420 10 7 0.000237701 0.000035757 -0.000578427 11 6 0.000824774 0.001930854 0.000177006 12 6 -0.000518313 -0.001433076 -0.001084879 13 6 -0.000171282 -0.000713454 0.000362493 14 6 -0.000748069 -0.001115214 -0.000267861 15 6 -0.000598144 0.001575915 -0.000702684 16 6 0.000013910 -0.000476355 0.000050831 17 6 -0.000114616 0.000677678 -0.000049433 18 6 0.000160848 -0.001473753 -0.000420795 19 6 0.000102817 0.001757652 -0.000015670 20 6 -0.000419441 -0.001015351 0.000638141 21 6 0.000309596 -0.000700004 0.000330990 22 6 -0.000217497 -0.000476335 0.000660514 23 6 0.000640651 0.000402734 -0.000245765 24 6 0.000183500 0.000605887 -0.000097934 25 6 0.000058638 0.000250868 0.000011451 26 6 0.000252419 0.000627120 -0.000264291 27 6 0.000219077 0.000584254 -0.000184754 28 6 0.000098840 0.000176816 -0.000020622 29 6 -0.000286650 -0.000707413 0.000157388 30 6 -0.000081699 -0.000734301 -0.000305381 31 6 -0.000512635 -0.000137615 0.001189023 32 1 0.000050379 0.000098032 -0.000108054 33 1 -0.000062465 0.000196332 -0.000166313 34 1 -0.000108535 0.000040798 0.000009893 35 1 -0.000011794 0.000105442 0.000023625 36 1 -0.000008064 0.000306192 0.000064114 37 1 -0.000001563 -0.000020441 -0.000029310 38 1 0.000035418 -0.000162903 -0.000126746 39 1 -0.000025980 0.000132314 0.000208750 40 1 -0.000064234 0.000010277 0.000171658 41 1 0.000099446 -0.000079842 -0.000308000 42 1 -0.000264720 0.000086572 -0.000193030 43 1 0.000449105 -0.000275172 0.000157541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311458 RMS 0.000609132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426937 RMS 0.000483244 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= -3.11D-05 DEPred=-1.47D-04 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.19D-01 DXMaxT set to 3.37D-01 ITU= 0 1 0 Eigenvalues --- 0.00751 0.00996 0.01053 0.01103 0.01205 Eigenvalues --- 0.01430 0.01554 0.01574 0.01575 0.01641 Eigenvalues --- 0.01714 0.01783 0.01790 0.01842 0.01947 Eigenvalues --- 0.02040 0.02091 0.02095 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02190 0.02206 Eigenvalues --- 0.02211 0.02213 0.02314 0.02380 0.02443 Eigenvalues --- 0.02492 0.02512 0.02544 0.02567 0.02681 Eigenvalues --- 0.02771 0.03000 0.04495 0.05005 0.05297 Eigenvalues --- 0.06180 0.09156 0.09235 0.11004 0.12387 Eigenvalues --- 0.12901 0.15701 0.15876 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16171 0.17949 0.18548 0.20495 0.20925 Eigenvalues --- 0.22019 0.22620 0.22759 0.23037 0.23189 Eigenvalues --- 0.23485 0.23803 0.24111 0.24458 0.24554 Eigenvalues --- 0.24633 0.24941 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28933 0.30164 0.30392 0.31159 Eigenvalues --- 0.31459 0.32672 0.33468 0.34156 0.34568 Eigenvalues --- 0.34905 0.34983 0.35051 0.35223 0.35299 Eigenvalues --- 0.35392 0.35435 0.35449 0.35493 0.35626 Eigenvalues --- 0.35828 0.35936 0.35958 0.35975 0.38277 Eigenvalues --- 0.39973 0.41879 0.42499 0.45655 0.46099 Eigenvalues --- 0.46645 0.47136 0.47861 0.48381 0.48813 Eigenvalues --- 0.49504 0.50339 0.52108 0.53207 0.54169 Eigenvalues --- 0.55183 0.55926 0.57190 0.58648 0.61352 Eigenvalues --- 0.64005 0.64576 1.29532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.16977508D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72543 0.59514 -0.32057 Iteration 1 RMS(Cart)= 0.02127609 RMS(Int)= 0.00011405 Iteration 2 RMS(Cart)= 0.00024091 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29634 -0.00026 0.00004 -0.00034 -0.00030 3.29604 R2 3.23861 0.00015 -0.00029 0.00034 0.00005 3.23865 R3 2.53612 -0.00027 0.00074 -0.00046 0.00028 2.53640 R4 2.54824 0.00047 -0.00045 0.00037 -0.00008 2.54816 R5 1.84480 0.00191 -0.00108 0.00170 0.00062 1.84542 R6 2.60895 -0.00068 0.00026 -0.00087 -0.00061 2.60835 R7 2.56307 -0.00141 0.00070 -0.00132 -0.00062 2.56244 R8 2.50039 -0.00088 0.00161 -0.00187 -0.00027 2.50012 R9 2.55271 -0.00057 0.00091 -0.00167 -0.00076 2.55195 R10 2.49517 0.00066 -0.00036 0.00072 0.00035 2.49552 R11 2.53299 0.00072 -0.00096 0.00115 0.00019 2.53318 R12 2.74959 0.00093 0.00075 0.00006 0.00080 2.75039 R13 2.45827 -0.00026 0.00033 -0.00028 0.00005 2.45832 R14 2.60579 -0.00104 0.00100 -0.00172 -0.00073 2.60506 R15 2.18888 -0.00056 0.00023 -0.00030 -0.00007 2.18881 R16 2.04144 -0.00000 0.00008 -0.00016 -0.00009 2.04135 R17 2.04125 0.00010 -0.00008 0.00011 0.00003 2.04127 R18 2.86534 0.00044 0.00079 -0.00073 0.00006 2.86540 R19 2.05447 -0.00006 -0.00070 0.00077 0.00007 2.05454 R20 2.06468 0.00052 -0.00055 0.00093 0.00037 2.06505 R21 2.93802 0.00023 0.00162 -0.00069 0.00094 2.93896 R22 2.78122 -0.00015 -0.00084 0.00048 -0.00036 2.78086 R23 2.80556 -0.00010 -0.00039 -0.00005 -0.00044 2.80512 R24 2.78623 -0.00029 0.00055 -0.00170 -0.00114 2.78508 R25 2.97451 0.00076 -0.00015 0.00113 0.00097 2.97549 R26 2.54349 -0.00005 0.00006 -0.00010 -0.00005 2.54345 R27 2.04656 -0.00002 0.00005 -0.00013 -0.00008 2.04648 R28 2.75287 -0.00047 -0.00042 -0.00013 -0.00055 2.75231 R29 2.53786 0.00026 0.00046 0.00019 0.00066 2.53852 R30 2.05617 0.00008 -0.00008 0.00011 0.00002 2.05620 R31 2.51334 0.00050 0.00050 0.00027 0.00077 2.51411 R32 2.79307 -0.00032 0.00005 -0.00029 -0.00025 2.79283 R33 2.05057 0.00024 -0.00025 0.00039 0.00013 2.05071 R34 2.58526 0.00011 -0.00004 0.00016 0.00012 2.58538 R35 2.04108 0.00000 -0.00000 -0.00006 -0.00006 2.04102 R36 2.78771 -0.00005 0.00011 -0.00008 0.00003 2.78774 R37 2.64920 -0.00043 0.00048 -0.00069 -0.00021 2.64900 R38 2.64861 -0.00082 0.00075 -0.00136 -0.00061 2.64800 R39 2.61803 0.00039 -0.00034 0.00067 0.00034 2.61837 R40 2.04887 0.00017 -0.00026 0.00031 0.00005 2.04892 R41 2.64705 -0.00058 0.00053 -0.00093 -0.00040 2.64665 R42 2.04830 0.00008 -0.00013 0.00014 0.00000 2.04830 R43 2.64449 -0.00029 0.00029 -0.00049 -0.00020 2.64429 R44 2.71601 0.00057 -0.00062 0.00104 0.00042 2.71643 R45 2.61985 0.00057 -0.00044 0.00091 0.00046 2.62031 R46 2.04869 0.00003 -0.00010 0.00005 -0.00005 2.04864 R47 2.04682 0.00021 -0.00028 0.00043 0.00016 2.04697 A1 1.55604 -0.00081 0.00137 -0.00231 -0.00093 1.55511 A2 1.87305 -0.00009 0.00202 -0.00265 -0.00062 1.87243 A3 1.79698 -0.00088 0.00270 -0.00490 -0.00220 1.79479 A4 1.79605 -0.00012 0.00256 -0.00330 -0.00074 1.79532 A5 1.91363 -0.00113 -0.00030 -0.00045 -0.00074 1.91290 A6 2.09463 0.00243 0.00169 0.00083 0.00252 2.09715 A7 2.27489 -0.00130 -0.00138 -0.00041 -0.00179 2.27310 A8 1.94962 -0.00008 0.00009 -0.00044 -0.00034 1.94927 A9 1.99623 0.00086 -0.00344 0.00530 0.00187 1.99809 A10 2.16158 -0.00058 0.00211 -0.00330 -0.00119 2.16039 A11 2.12538 -0.00027 0.00132 -0.00200 -0.00068 2.12470 A12 1.92186 0.00127 -0.00153 0.00333 0.00180 1.92365 A13 2.21972 -0.00082 0.00162 -0.00287 -0.00126 2.21846 A14 2.14160 -0.00045 -0.00008 -0.00045 -0.00054 2.14107 A15 1.92353 0.00240 0.00035 0.00261 0.00295 1.92649 A16 1.89177 -0.00150 -0.00089 -0.00334 -0.00423 1.88754 A17 1.90110 -0.00003 0.00130 0.00148 0.00277 1.90387 A18 1.96531 -0.00092 0.00033 -0.00327 -0.00294 1.96237 A19 1.87213 -0.00028 0.00016 0.00163 0.00178 1.87391 A20 1.90917 0.00037 -0.00120 0.00111 -0.00009 1.90908 A21 1.98154 0.00078 0.00118 0.00065 0.00185 1.98339 A22 2.00373 0.00041 -0.00310 0.00541 0.00232 2.00605 A23 2.00142 -0.00031 0.00014 -0.00151 -0.00135 2.00006 A24 2.12082 -0.00093 0.00417 -0.00687 -0.00271 2.11812 A25 2.10465 -0.00060 -0.00312 0.00173 -0.00140 2.10326 A26 2.03825 0.00016 -0.00078 0.00183 0.00104 2.03929 A27 2.14915 -0.00022 0.00287 -0.00543 -0.00256 2.14659 A28 1.94129 0.00009 -0.00079 0.00140 0.00060 1.94190 A29 2.07570 -0.00006 -0.00182 0.00170 -0.00012 2.07558 A30 2.10689 0.00012 0.00135 -0.00045 0.00090 2.10779 A31 2.10259 -0.00034 0.00076 -0.00167 -0.00091 2.10168 A32 2.08249 0.00027 -0.00079 0.00147 0.00068 2.08317 A33 2.09804 0.00006 0.00003 0.00020 0.00022 2.09826 A34 2.11209 -0.00025 0.00034 -0.00104 -0.00071 2.11139 A35 2.07512 -0.00002 0.00011 -0.00024 -0.00014 2.07498 A36 2.07968 0.00027 -0.00024 0.00097 0.00073 2.08041 A37 2.00301 0.00060 -0.00053 0.00203 0.00149 2.00450 A38 2.07119 -0.00022 0.00059 -0.00107 -0.00051 2.07068 A39 2.18785 -0.00038 0.00082 -0.00173 -0.00094 2.18691 A40 2.17283 -0.00115 0.00004 -0.00255 -0.00249 2.17034 A41 2.06579 -0.00051 0.00184 -0.00332 -0.00148 2.06431 A42 2.13607 -0.00014 -0.00196 0.00168 -0.00029 2.13578 A43 2.07067 0.00063 0.00000 0.00149 0.00149 2.07217 A44 2.18263 0.00012 -0.00044 0.00029 -0.00014 2.18249 A45 2.03081 -0.00017 -0.00087 0.00128 0.00042 2.03123 A46 2.13274 0.00047 -0.00185 0.00203 0.00018 2.13291 A47 1.94091 -0.00051 0.00128 -0.00256 -0.00127 1.93964 A48 1.94775 0.00006 0.00091 -0.00064 0.00027 1.94802 A49 1.99073 0.00068 -0.00102 0.00192 0.00090 1.99163 A50 2.19291 -0.00029 -0.00006 -0.00025 -0.00031 2.19260 A51 2.09947 -0.00038 0.00110 -0.00169 -0.00059 2.09887 A52 1.93013 0.00051 -0.00110 0.00186 0.00077 1.93090 A53 2.10168 -0.00029 0.00039 -0.00113 -0.00074 2.10094 A54 2.25138 -0.00022 0.00070 -0.00073 -0.00003 2.25135 A55 1.99812 -0.00030 0.00073 -0.00112 -0.00038 1.99774 A56 2.07941 -0.00018 0.00049 -0.00065 -0.00017 2.07924 A57 2.20563 0.00048 -0.00120 0.00176 0.00055 2.20618 A58 2.11452 0.00041 -0.00103 0.00148 0.00045 2.11497 A59 2.08830 -0.00014 0.00045 -0.00058 -0.00013 2.08817 A60 2.08037 -0.00027 0.00059 -0.00090 -0.00032 2.08005 A61 2.10582 0.00022 -0.00037 0.00060 0.00023 2.10604 A62 2.10195 -0.00023 0.00060 -0.00082 -0.00021 2.10174 A63 2.07538 0.00000 -0.00023 0.00022 -0.00002 2.07537 A64 2.08597 0.00024 -0.00059 0.00076 0.00018 2.08615 A65 2.10128 0.00012 -0.00055 0.00074 0.00020 2.10147 A66 2.09593 -0.00036 0.00113 -0.00151 -0.00038 2.09556 A67 2.10251 -0.00059 0.00128 -0.00176 -0.00048 2.10202 A68 2.09000 0.00012 -0.00058 0.00067 0.00010 2.09010 A69 2.09067 0.00047 -0.00071 0.00109 0.00038 2.09106 A70 2.08556 0.00039 -0.00091 0.00122 0.00031 2.08588 A71 2.09541 -0.00038 0.00114 -0.00148 -0.00034 2.09507 A72 2.10221 -0.00001 -0.00024 0.00026 0.00003 2.10224 A73 2.10612 0.00001 -0.00001 0.00009 0.00008 2.10620 A74 2.07995 -0.00027 0.00095 -0.00126 -0.00031 2.07963 A75 2.09711 0.00026 -0.00094 0.00118 0.00023 2.09735 A76 3.13500 0.00061 0.00393 0.00630 0.01023 3.14522 A77 3.14154 -0.00000 -0.00002 -0.00001 -0.00003 3.14151 D1 0.01248 -0.00015 -0.00536 0.00490 -0.00047 0.01202 D2 3.14076 -0.00011 -0.00293 0.00222 -0.00071 3.14005 D3 -0.01399 0.00015 0.00513 -0.00459 0.00054 -0.01344 D4 3.12696 0.00003 0.00269 -0.00278 -0.00009 3.12687 D5 -0.87717 -0.00001 -0.00126 0.00012 -0.00115 -0.87832 D6 1.67159 0.00003 0.00361 -0.00360 0.00002 1.67162 D7 2.88963 0.00040 0.00239 -0.00176 0.00062 2.89024 D8 -0.00629 -0.00007 0.00014 -0.00096 -0.00083 -0.00712 D9 3.13451 0.00000 0.00135 -0.00181 -0.00046 3.13406 D10 0.00563 0.00002 -0.00267 0.00376 0.00110 0.00673 D11 -3.13695 0.00012 -0.00228 0.00298 0.00069 -3.13627 D12 -0.00048 -0.00007 -0.00392 0.00442 0.00049 0.00002 D13 3.13366 -0.00007 -0.00186 0.00159 -0.00028 3.13338 D14 0.00428 0.00009 0.00234 -0.00212 0.00022 0.00450 D15 -3.13655 0.00002 0.00116 -0.00129 -0.00014 -3.13669 D16 -0.00344 0.00003 0.00433 -0.00539 -0.00106 -0.00450 D17 3.13909 -0.00006 0.00399 -0.00465 -0.00067 3.13842 D18 -3.13657 0.00001 0.00197 -0.00218 -0.00021 -3.13677 D19 0.00596 -0.00008 0.00163 -0.00144 0.00018 0.00615 D20 -0.84286 -0.00059 -0.00137 -0.00030 -0.00166 -0.84453 D21 -3.00084 0.00001 -0.00141 0.00431 0.00290 -2.99794 D22 1.20655 0.00044 -0.00019 0.00406 0.00387 1.21043 D23 2.28952 -0.00059 0.00119 -0.00379 -0.00261 2.28691 D24 0.13154 0.00001 0.00115 0.00081 0.00196 0.13350 D25 -1.94425 0.00044 0.00237 0.00056 0.00293 -1.94132 D26 -0.00722 0.00011 0.00399 -0.00374 0.00025 -0.00697 D27 -3.13628 0.00007 0.00171 -0.00124 0.00048 -3.13580 D28 -0.00402 0.00001 0.00012 0.00007 0.00019 -0.00384 D29 -3.13804 -0.00002 -0.00185 0.00215 0.00030 -3.13773 D30 1.16771 0.00145 0.02023 0.00591 0.02614 1.19385 D31 -1.33673 0.00084 0.01779 0.00503 0.02283 -1.31389 D32 -2.63982 0.00117 0.01778 0.00660 0.02438 -2.61544 D33 -3.00083 0.00060 0.01956 0.00126 0.02082 -2.98001 D34 0.77792 -0.00001 0.01712 0.00038 0.01751 0.79543 D35 -0.52517 0.00032 0.01711 0.00195 0.01906 -0.50612 D36 -0.89956 0.00032 0.01837 0.00174 0.02011 -0.87945 D37 2.87919 -0.00030 0.01594 0.00086 0.01681 2.89599 D38 1.57610 0.00004 0.01593 0.00243 0.01835 1.59445 D39 -0.03695 -0.00020 0.00336 -0.00494 -0.00159 -0.03853 D40 -2.55855 -0.00028 0.00138 -0.00161 -0.00023 -2.55878 D41 2.46007 0.00053 0.00728 -0.00571 0.00157 2.46164 D42 -0.06154 0.00046 0.00531 -0.00238 0.00292 -0.05861 D43 0.08004 -0.00017 0.00203 -0.00499 -0.00296 0.07708 D44 2.66582 -0.00014 0.00148 -0.00319 -0.00171 2.66411 D45 -2.38858 -0.00027 0.00415 -0.00647 -0.00232 -2.39089 D46 0.19721 -0.00024 0.00360 -0.00467 -0.00107 0.19614 D47 -2.89894 0.00004 -0.00321 0.00569 0.00248 -2.89646 D48 0.25504 0.00006 -0.00299 0.00588 0.00290 0.25794 D49 -0.30648 0.00000 -0.00018 0.00033 0.00015 -0.30633 D50 2.84750 0.00002 0.00005 0.00052 0.00057 2.84807 D51 2.26302 0.00029 -0.00170 0.00439 0.00270 2.26571 D52 -0.86619 0.00031 -0.00147 0.00459 0.00312 -0.86307 D53 0.10556 0.00033 0.00321 -0.00231 0.00089 0.10645 D54 3.09466 0.00017 0.00212 -0.00319 -0.00106 3.09359 D55 -2.44593 0.00022 0.00142 0.00056 0.00197 -2.44396 D56 0.54317 0.00006 0.00033 -0.00032 0.00002 0.54318 D57 1.27943 0.00000 0.00416 -0.00441 -0.00025 1.27918 D58 -2.01467 -0.00016 0.00308 -0.00529 -0.00220 -2.01687 D59 -0.19165 0.00015 -0.00065 0.00196 0.00132 -0.19032 D60 -2.55319 0.00015 -0.00162 0.00391 0.00229 -2.55089 D61 2.32258 0.00045 -0.00316 0.00713 0.00398 2.32655 D62 -0.03896 0.00045 -0.00414 0.00908 0.00495 -0.03401 D63 3.13281 0.00016 -0.00195 0.00380 0.00185 3.13466 D64 -0.20387 0.00017 -0.00080 0.00194 0.00113 -0.20273 D65 -0.02128 0.00015 -0.00218 0.00361 0.00143 -0.01985 D66 2.92523 0.00015 -0.00104 0.00175 0.00071 2.92594 D67 -2.81623 -0.00004 0.00262 -0.00512 -0.00250 -2.81873 D68 0.53298 -0.00002 -0.00142 -0.00115 -0.00257 0.53041 D69 0.51628 -0.00002 0.00147 -0.00321 -0.00174 0.51454 D70 -2.41769 0.00000 -0.00257 0.00077 -0.00181 -2.41950 D71 -0.28124 0.00004 -0.00130 0.00308 0.00177 -0.27947 D72 2.63674 0.00005 0.00301 -0.00106 0.00194 2.63868 D73 2.72365 -0.00020 -0.00045 -0.00243 -0.00290 2.72075 D74 -0.25897 -0.00001 0.00029 -0.00106 -0.00076 -0.25974 D75 -0.14644 -0.00008 -0.00325 0.00645 0.00320 -0.14324 D76 2.98107 -0.00003 -0.00069 0.00365 0.00296 2.98403 D77 1.16969 0.00018 -0.00338 0.00691 0.00354 1.17323 D78 -1.98598 0.00023 -0.00082 0.00411 0.00329 -1.98270 D79 -2.75461 -0.00004 -0.00226 0.00422 0.00196 -2.75265 D80 0.37290 0.00000 0.00030 0.00141 0.00171 0.37461 D81 0.01334 -0.00012 -0.00415 0.00362 -0.00053 0.01281 D82 -3.13648 -0.00009 -0.00200 0.00134 -0.00066 -3.13714 D83 -3.12753 0.00001 -0.00144 0.00161 0.00017 -3.12736 D84 0.00584 0.00003 0.00070 -0.00066 0.00004 0.00588 D85 -3.01604 0.00002 0.00105 -0.00118 -0.00013 -3.01617 D86 0.12650 0.00000 0.00093 -0.00122 -0.00029 0.12621 D87 0.13412 -0.00001 -0.00118 0.00119 0.00001 0.13413 D88 -3.00652 -0.00002 -0.00131 0.00115 -0.00016 -3.00668 D89 -3.13324 -0.00001 0.00003 -0.00015 -0.00012 -3.13336 D90 0.01673 0.00000 -0.00031 0.00038 0.00007 0.01680 D91 0.00741 -0.00000 0.00016 -0.00012 0.00004 0.00745 D92 -3.12581 0.00002 -0.00018 0.00042 0.00023 -3.12558 D93 3.13495 0.00001 0.00012 -0.00003 0.00009 3.13503 D94 -0.00523 0.00001 0.00008 0.00003 0.00011 -0.00512 D95 -0.00572 -0.00000 -0.00000 -0.00007 -0.00008 -0.00579 D96 3.13730 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00385 -0.00000 -0.00011 0.00008 -0.00003 -0.00388 D98 -3.14137 0.00001 -0.00026 0.00037 0.00011 -3.14126 D99 3.12949 -0.00002 0.00023 -0.00045 -0.00022 3.12927 D100 -0.00803 -0.00001 0.00008 -0.00016 -0.00008 -0.00811 D101 -0.00147 0.00000 -0.00009 0.00015 0.00005 -0.00142 D102 -3.14032 0.00000 0.00004 -0.00006 -0.00002 -3.14034 D103 3.13606 -0.00001 0.00005 -0.00014 -0.00009 3.13598 D104 -0.00279 -0.00001 0.00019 -0.00035 -0.00016 -0.00295 D105 0.00313 -0.00001 0.00024 -0.00033 -0.00009 0.00305 D106 -3.13997 -0.00000 0.00010 -0.00009 0.00002 -3.13995 D107 -3.14120 -0.00000 0.00011 -0.00012 -0.00002 -3.14121 D108 -0.00111 0.00000 -0.00003 0.00012 0.00009 -0.00103 D109 0.00051 0.00000 -0.00019 0.00029 0.00010 0.00061 D110 3.14067 0.00001 -0.00015 0.00023 0.00008 3.14074 D111 -3.13957 -0.00000 -0.00005 0.00005 -0.00000 -3.13958 D112 0.00059 0.00000 -0.00001 -0.00001 -0.00003 0.00056 Item Value Threshold Converged? Maximum Force 0.002427 0.000002 NO RMS Force 0.000483 0.000001 NO Maximum Displacement 0.141653 0.000006 NO RMS Displacement 0.021277 0.000004 NO Predicted change in Energy=-1.050892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585724 5.335842 7.268686 2 9 0 -1.132123 7.950937 3.834776 3 9 0 3.866062 9.609981 3.810305 4 8 0 3.100205 5.636891 4.902098 5 1 0 3.270538 5.384213 3.974309 6 7 0 5.302438 7.409803 0.962017 7 7 0 4.404972 6.013032 2.482006 8 7 0 4.969684 7.075453 3.095219 9 7 0 2.040703 7.555791 8.474166 10 7 0 -0.338591 9.375395 15.477657 11 6 0 4.626650 6.259321 1.203680 12 6 0 5.495752 7.897715 2.176482 13 6 0 4.929628 7.188979 4.545675 14 6 0 3.523385 6.941645 5.056049 15 6 0 2.407723 8.014830 4.906651 16 6 0 1.047373 7.525164 4.570294 17 6 0 0.099176 8.382684 4.149436 18 6 0 0.333492 9.815261 4.268175 19 6 0 1.623136 10.184226 4.196002 20 6 0 2.651178 9.351295 4.335086 21 6 0 3.047851 7.598940 6.283789 22 6 0 2.264113 6.940641 7.349896 23 6 0 0.958052 5.550422 8.848930 24 6 0 1.301358 6.779894 9.341181 25 6 0 0.948662 7.321740 10.667173 26 6 0 0.329685 6.521052 11.637109 27 6 0 -0.005775 7.043582 12.875763 28 6 0 0.281997 8.384412 13.160189 29 6 0 0.905278 9.193917 12.204019 30 6 0 1.234474 8.660321 10.967255 31 6 0 -0.062504 8.931128 14.444225 32 1 0 4.288838 5.587014 0.428571 33 1 0 5.998646 8.817571 2.436840 34 1 0 0.820576 6.471729 4.678095 35 1 0 -0.485313 10.452216 4.596494 36 1 0 3.673907 8.392032 6.679629 37 1 0 0.378696 4.768433 9.317297 38 1 0 0.112805 5.478764 11.431733 39 1 0 -0.484008 6.420534 13.622738 40 1 0 1.126417 10.230532 12.431595 41 1 0 1.716474 9.277579 10.218913 42 1 0 5.303114 8.172825 4.818792 43 1 0 5.574553 6.422262 4.982004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100701 0.000000 3 F 5.952193 5.266391 0.000000 4 O 2.825778 4.940302 4.190942 0.000000 5 H 3.700522 5.098134 4.270674 0.976552 0.000000 6 N 7.608506 7.067471 3.875139 4.849463 4.159992 7 N 5.596343 6.020373 3.872059 2.775022 1.977201 8 N 5.647590 6.208500 2.855374 2.971402 2.553466 9 N 2.566781 5.634439 5.413245 4.190989 5.145577 10 N 9.349234 11.756507 12.404082 11.732185 12.699700 11 C 6.847215 6.553449 4.312761 4.049167 3.206437 12 C 6.912457 6.832386 2.873521 4.275390 3.808077 13 C 4.693677 6.150673 2.744666 2.425449 2.517184 14 C 3.350955 4.917716 2.964679 1.380277 1.913031 15 C 3.664952 3.699122 2.423475 2.476721 2.921277 16 C 3.516287 2.339332 3.587346 2.808876 3.143458 17 C 4.606820 1.342205 3.976266 4.136672 4.367955 18 C 5.535012 2.410719 3.568029 5.051271 5.324170 19 C 5.740176 3.565042 2.347176 4.833070 5.079686 20 C 5.085772 4.065056 1.348427 3.784168 4.031316 21 C 2.868702 4.857339 3.291182 2.400302 3.207539 22 C 1.744187 4.991110 4.713843 2.896641 3.850968 23 C 1.713822 5.939111 7.093961 4.491523 5.397884 24 C 2.541926 6.132998 6.721435 4.924202 5.884634 25 C 3.987399 7.169881 7.795120 6.379963 7.344355 26 C 4.697390 8.065844 9.127228 7.336068 8.286105 27 C 6.073595 9.155949 10.186268 8.672094 9.629311 28 C 6.760421 9.441979 10.088006 9.148072 10.114987 29 C 6.301211 8.702887 8.910319 8.413572 9.372110 30 C 4.985474 7.548262 7.684337 7.029097 7.986222 31 C 8.193357 10.708187 11.356704 10.578606 11.545948 32 H 7.359150 6.824748 5.272487 4.629015 3.694633 33 H 7.412359 7.318002 2.657487 4.959354 4.646970 34 H 2.930333 2.590806 4.458326 2.437999 2.771339 35 H 6.132462 2.693506 4.501324 6.011380 6.338627 36 H 3.748039 5.602292 3.123034 3.328596 4.065519 37 H 2.444519 6.516820 8.119684 5.258784 6.106510 38 H 4.418243 8.085496 9.446695 7.182318 8.098975 39 H 6.770105 9.928061 11.197300 9.460985 10.404940 40 H 7.129136 9.176212 9.067380 9.038291 9.980469 41 H 4.925264 7.115595 6.767678 6.590739 7.521203 42 H 5.279152 6.513816 2.268828 3.360165 3.552587 43 H 4.724403 6.973700 3.801759 2.597228 2.720566 6 7 8 9 10 6 N 0.000000 7 N 2.250950 0.000000 8 N 2.184734 1.350433 0.000000 9 N 8.191008 6.623885 6.143511 0.000000 10 N 15.696769 14.237058 13.667198 7.617145 0.000000 11 C 1.355986 1.320574 2.088460 7.824827 15.430812 12 C 1.323009 2.198903 1.340500 7.191321 14.599464 13 C 3.609758 2.432457 1.455444 4.890141 12.330563 14 C 4.488352 2.874929 2.440193 3.776115 11.377518 15 C 4.930068 3.724930 3.275265 3.615603 11.006341 16 C 5.580193 4.233315 4.214571 4.028381 11.149656 17 C 6.179003 5.189937 5.151900 4.812127 11.380058 18 C 6.434853 5.850153 5.511502 5.070516 11.238224 19 C 5.629685 5.298609 4.698465 5.038424 11.479474 20 C 4.709158 4.201631 3.477384 4.552856 11.536733 21 C 5.782750 4.337100 3.759583 2.411215 9.957459 22 C 7.089184 5.398157 5.043865 1.300886 8.874829 23 C 9.194258 7.254860 7.178029 2.309564 7.762198 24 C 9.306762 7.567614 7.249553 1.378537 6.861661 25 C 10.637348 8.980855 8.576932 2.461019 5.386584 26 C 11.809985 10.034040 9.736572 3.741988 4.831530 27 C 13.047934 11.337853 10.973389 4.881034 3.509697 28 C 13.226870 11.689566 11.179956 5.073310 2.595734 29 C 12.202487 10.811264 10.196938 4.229001 3.506686 30 C 10.872760 9.437142 8.856215 2.843498 4.830072 31 C 14.589961 13.098409 12.552545 6.477394 1.158266 32 H 2.152791 2.100374 3.128899 8.582644 16.193823 33 H 2.154441 3.226030 2.127722 7.328486 14.509813 34 H 5.897144 4.228606 4.481638 4.132076 11.243019 35 H 7.480894 6.934861 6.588881 5.459521 10.935300 36 H 6.025610 4.879973 4.032421 2.566518 9.719693 37 H 10.051407 8.030015 8.069311 3.352984 7.725842 38 H 11.843824 9.940109 9.779375 4.096100 5.635335 39 H 13.955482 12.173090 11.874357 5.845577 3.491859 40 H 12.527845 11.292943 10.577956 4.863271 3.486545 41 H 10.101378 8.817314 8.135094 2.472614 5.646880 42 H 3.931528 3.306348 2.070291 4.938199 12.119671 43 H 4.148443 2.790229 2.086261 5.095898 12.403427 11 12 13 14 15 11 C 0.000000 12 C 2.094282 0.000000 13 C 3.482096 2.536904 0.000000 14 C 4.064912 3.618869 1.516303 0.000000 15 C 4.660198 4.123525 2.678122 1.555232 0.000000 16 C 5.074216 5.065294 3.896861 2.589804 1.484406 17 C 5.803806 5.766348 4.991513 3.824100 2.457250 18 C 6.361371 5.890763 5.300833 4.365069 2.819865 19 C 5.777540 4.929883 4.475116 3.855510 2.413893 20 C 4.823743 3.855395 3.148221 2.662132 1.473803 21 C 5.485863 4.790768 2.594262 1.471569 1.574559 22 C 6.619800 6.174439 3.876893 2.616773 2.672817 23 C 8.509465 8.403694 6.080813 4.785643 4.869950 24 C 8.806105 8.377075 6.027319 4.829692 4.734361 25 C 10.208527 9.648814 7.303318 6.185336 5.982712 26 C 11.286667 10.866780 8.479035 7.327139 7.200603 27 C 12.582208 12.061134 9.683476 8.579818 8.383021 28 C 12.897679 12.168070 9.861003 8.846765 8.530896 29 C 11.977810 11.104238 8.880620 7.938557 7.543154 30 C 10.611270 9.798864 7.553522 6.567748 6.206778 31 C 14.298208 13.507763 11.222199 10.244730 9.894794 32 H 1.080235 3.138657 4.464017 4.882058 5.430109 33 H 3.153997 1.080196 2.870941 4.062792 4.431601 34 H 5.157798 5.490790 4.173283 2.769268 2.225407 35 H 7.431267 6.939386 6.322412 5.348360 3.795616 36 H 5.953335 4.882807 2.752805 2.182268 2.211098 37 H 9.278935 9.325659 7.024130 5.724522 5.840364 38 H 11.207013 10.976663 8.575804 7.377088 7.367155 39 H 13.430481 12.998322 10.596747 9.472007 9.320626 40 H 12.413228 11.388612 9.268398 8.423830 7.948325 41 H 9.942506 8.992645 6.846330 5.947829 5.503861 42 H 4.145858 2.663569 1.087216 2.177047 2.901029 43 H 3.898821 3.170824 1.092779 2.117199 3.545528 16 17 18 19 20 16 C 0.000000 17 C 1.345935 0.000000 18 C 2.417736 1.456462 0.000000 19 C 2.746309 2.360123 1.343327 0.000000 20 C 2.441776 2.735943 2.364616 1.330409 0.000000 21 C 2.635037 3.723493 4.042588 3.615573 2.650574 22 C 3.090033 4.124243 4.635487 4.569326 3.879453 23 C 4.713206 5.553793 6.289853 6.600319 6.139064 24 C 4.835421 5.564925 5.990460 6.177855 5.787496 25 C 6.101070 6.657936 6.895162 7.108079 6.863890 26 C 7.173785 7.719071 8.071742 8.394161 8.168179 27 C 8.385813 8.829099 9.049192 9.373113 9.237321 28 C 8.666626 9.012608 9.006547 9.240922 9.188598 29 C 7.815286 8.135368 7.980641 8.100887 8.061827 30 C 6.499592 6.917271 6.857356 6.951489 6.816902 31 C 10.035092 10.310655 10.222059 10.461248 10.475462 32 H 5.605121 6.262098 6.947330 6.514128 5.666798 33 H 5.544100 6.158397 6.036816 4.909937 3.885067 34 H 1.082951 2.109893 3.403600 3.828728 3.429382 35 H 3.304156 2.196464 1.088093 2.162816 3.334357 36 H 3.478424 4.379573 4.358791 3.685922 2.731857 37 H 5.529985 6.312506 7.139058 7.556925 7.140675 38 H 7.220839 7.839948 8.376782 8.762322 8.473620 39 H 9.247274 9.691935 9.985006 10.366716 10.231288 40 H 8.314164 8.547744 8.212345 8.250689 8.285615 41 H 5.951937 6.344686 6.132946 6.091484 5.958064 42 H 4.311907 5.251004 5.262881 4.239792 2.942028 43 H 4.677740 5.875047 6.284164 5.512156 4.188539 21 22 23 24 25 21 C 0.000000 22 C 1.477899 0.000000 23 C 3.891482 2.426027 0.000000 24 C 3.615069 2.217646 1.368127 0.000000 25 C 4.868006 3.588868 2.538436 1.475210 0.000000 26 C 6.099861 4.722103 3.018428 2.506478 1.401788 27 C 7.286094 5.974796 4.401576 3.777750 2.422022 28 C 7.453307 6.306565 5.203412 4.265957 2.790850 29 C 6.494898 5.521431 4.953227 3.765664 2.422566 30 C 5.133197 4.135546 3.772954 2.486885 1.401263 31 C 8.834124 7.726881 6.616497 5.703418 4.228322 32 H 6.314386 7.337340 9.055270 9.475369 10.908483 33 H 4.999127 6.450405 8.786168 8.595730 9.771296 34 H 2.968099 3.072816 4.273590 4.697924 6.050452 35 H 4.844728 5.241347 6.647864 6.260207 6.979205 36 H 1.085187 2.131505 4.489597 3.913034 4.947018 37 H 4.933389 3.484818 1.080060 2.213109 2.943875 38 H 6.293725 4.840104 2.718538 2.734228 2.163277 39 H 8.229389 6.868131 5.062201 4.652784 3.405890 40 H 6.957924 6.159659 5.896377 4.635533 3.406737 41 H 4.480579 3.740647 4.042741 2.679770 2.148437 42 H 2.749868 4.142498 6.480631 6.197283 7.340923 43 H 3.076271 4.103004 6.084842 6.114779 7.384380 26 27 28 29 30 26 C 0.000000 27 C 1.385581 0.000000 28 C 2.407106 1.400548 0.000000 29 C 2.792293 2.430061 1.399299 0.000000 30 C 2.417400 2.791857 2.406720 1.386608 0.000000 31 C 3.720508 2.454816 1.437473 2.454421 3.720862 32 H 11.923868 13.247561 13.637239 12.771821 11.394657 33 H 11.047899 12.172560 12.159684 11.021880 9.771901 34 H 6.976480 8.259033 8.711736 8.003563 6.671939 35 H 8.104846 8.966327 8.843158 7.835273 6.837773 36 H 6.265859 7.331470 7.314558 6.231148 4.940298 37 H 2.907852 4.241085 5.277544 5.309930 4.312947 38 H 1.084242 2.132590 3.385111 3.876442 3.405318 39 H 2.148238 1.083914 2.158132 3.410943 3.875748 40 H 3.876368 3.411127 2.156861 1.084096 2.149775 41 H 3.396013 3.875014 3.392135 2.146086 1.083211 42 H 8.599581 9.714642 9.738341 8.655933 7.388848 43 H 8.474009 9.686977 9.936996 9.035580 7.724534 31 32 33 34 35 31 C 0.000000 32 H 15.051771 0.000000 33 H 13.450938 4.170501 0.000000 34 H 10.109687 5.556079 6.110533 0.000000 35 H 9.973479 7.989636 7.026941 4.190022 0.000000 36 H 8.633674 6.879098 4.856620 3.979347 5.087526 37 H 6.618767 9.745190 9.763199 4.961720 7.438943 38 H 4.585265 11.769475 11.256059 6.862838 8.474282 39 H 2.674993 14.055634 13.148951 9.039425 9.885724 40 H 2.674446 13.252764 11.208489 8.622001 8.002227 41 H 4.597614 10.774419 8.894339 6.275037 6.151360 42 H 11.045987 5.195114 2.563817 4.796527 6.225024 43 H 11.296214 4.804628 3.520685 4.763938 7.287738 36 37 38 39 40 36 H 0.000000 37 H 5.562929 0.000000 38 H 6.614459 2.246354 0.000000 39 H 8.329575 4.691537 2.458377 0.000000 40 H 6.553999 6.331861 4.960487 4.304460 0.000000 41 H 4.140322 4.789046 4.298103 4.958917 2.480373 42 H 2.482959 7.488413 8.827699 10.680392 8.923773 43 H 3.220929 6.966122 8.504110 10.553125 9.475508 41 42 43 41 H 0.000000 42 H 6.576152 0.000000 43 H 7.103719 1.778985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263655 0.0636450 0.0617345 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9887066934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-53857.chk" B after Tr= 0.014363 -0.014064 0.009596 Rot= 1.000000 0.000330 -0.000059 -0.000538 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1752 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2537 893. Error on total polarization charges = 0.01020 SCF Done: E(RM062X) = -1754.22401946 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 -0.000060892 -0.000034499 -0.000407937 2 9 0.000312037 0.000123062 0.000192214 3 9 0.000141148 0.000562416 -0.000124257 4 8 0.000434753 0.000381171 0.001095072 5 1 0.000060004 -0.000166118 -0.001073525 6 7 -0.000134453 -0.000050085 0.000465472 7 7 -0.000009906 -0.000105091 0.000253995 8 7 -0.000303382 -0.000216453 0.000672814 9 7 -0.000338374 -0.000271024 -0.000025349 10 7 0.000069186 -0.000313857 -0.000401830 11 6 0.000322798 0.000815923 0.000011758 12 6 0.000286277 -0.000777311 -0.000888075 13 6 -0.000124362 -0.000146423 -0.000224916 14 6 -0.000330997 -0.000622591 -0.000019136 15 6 -0.000447839 0.000832391 -0.000555039 16 6 0.000167932 -0.000361854 0.000057949 17 6 -0.000293372 0.000458804 -0.000078690 18 6 0.000233459 -0.001179771 -0.000222263 19 6 0.000166729 0.001206981 -0.000031611 20 6 -0.000714013 -0.000653315 0.000444511 21 6 0.000294924 -0.000328100 0.000290073 22 6 -0.000121393 -0.000244993 0.000453904 23 6 0.000449555 0.000242496 -0.000127731 24 6 0.000059944 0.000381618 -0.000037383 25 6 0.000021946 0.000074616 0.000029436 26 6 0.000163911 0.000488974 -0.000123885 27 6 0.000229955 0.000379250 -0.000335324 28 6 -0.000091115 -0.000171634 0.000164694 29 6 -0.000189167 -0.000562195 0.000045010 30 6 -0.000067782 -0.000420501 -0.000131763 31 6 -0.000122827 0.000580152 0.000729535 32 1 0.000008975 0.000016654 -0.000119979 33 1 -0.000078935 0.000190913 -0.000147599 34 1 -0.000113578 -0.000014732 0.000080693 35 1 -0.000046844 0.000093485 -0.000027009 36 1 -0.000006420 0.000180520 0.000105181 37 1 -0.000023362 -0.000020673 0.000034950 38 1 0.000022335 -0.000156516 -0.000120697 39 1 -0.000029730 0.000089044 0.000169558 40 1 -0.000047507 0.000038201 0.000146397 41 1 0.000072011 -0.000064440 -0.000227001 42 1 -0.000093572 0.000011466 0.000036030 43 1 0.000271943 -0.000265960 -0.000028246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206981 RMS 0.000362176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072895 RMS 0.000232512 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= -9.55D-05 DEPred=-1.05D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.6743D-01 1.9971D-01 Trust test= 9.09D-01 RLast= 6.66D-02 DXMaxT set to 3.37D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00677 0.01003 0.01048 0.01103 0.01194 Eigenvalues --- 0.01435 0.01555 0.01574 0.01624 0.01643 Eigenvalues --- 0.01726 0.01781 0.01789 0.01861 0.01951 Eigenvalues --- 0.02043 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02239 0.02316 0.02380 0.02459 Eigenvalues --- 0.02502 0.02540 0.02567 0.02600 0.02719 Eigenvalues --- 0.02817 0.02989 0.04599 0.05202 0.05462 Eigenvalues --- 0.06559 0.09177 0.09288 0.11593 0.12715 Eigenvalues --- 0.13819 0.15711 0.15895 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16030 Eigenvalues --- 0.16186 0.17957 0.18374 0.20660 0.20741 Eigenvalues --- 0.22015 0.22591 0.22999 0.23167 0.23302 Eigenvalues --- 0.23477 0.23806 0.24201 0.24516 0.24546 Eigenvalues --- 0.24679 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25816 0.29238 0.30357 0.30427 0.31286 Eigenvalues --- 0.32656 0.33320 0.33446 0.34390 0.34861 Eigenvalues --- 0.34984 0.35064 0.35135 0.35227 0.35281 Eigenvalues --- 0.35382 0.35433 0.35469 0.35554 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37840 0.39832 Eigenvalues --- 0.41733 0.42040 0.42505 0.45720 0.45918 Eigenvalues --- 0.46669 0.47686 0.47896 0.48253 0.48767 Eigenvalues --- 0.49481 0.51322 0.52021 0.52956 0.54385 Eigenvalues --- 0.55158 0.55362 0.57492 0.58658 0.60249 Eigenvalues --- 0.62343 0.64648 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.67220505D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39209 -0.03588 -0.06833 -0.28788 Iteration 1 RMS(Cart)= 0.01129360 RMS(Int)= 0.00004471 Iteration 2 RMS(Cart)= 0.00006493 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29604 -0.00018 -0.00022 -0.00050 -0.00072 3.29531 R2 3.23865 0.00014 -0.00075 0.00082 0.00006 3.23872 R3 2.53640 -0.00037 0.00247 -0.00163 0.00084 2.53723 R4 2.54816 0.00028 -0.00178 0.00126 -0.00052 2.54764 R5 1.84542 0.00107 -0.00314 0.00363 0.00050 1.84591 R6 2.60835 -0.00035 -0.00042 -0.00076 -0.00118 2.60716 R7 2.56244 -0.00059 0.00153 -0.00209 -0.00056 2.56188 R8 2.50012 -0.00073 0.00270 -0.00266 0.00004 2.50016 R9 2.55195 -0.00017 -0.00071 -0.00042 -0.00113 2.55082 R10 2.49552 0.00026 -0.00033 0.00075 0.00042 2.49594 R11 2.53318 0.00040 -0.00196 0.00177 -0.00018 2.53300 R12 2.75039 -0.00024 0.00128 -0.00085 0.00043 2.75082 R13 2.45832 -0.00029 0.00104 -0.00088 0.00016 2.45848 R14 2.60506 -0.00065 0.00091 -0.00209 -0.00118 2.60388 R15 2.18881 -0.00049 0.00050 -0.00062 -0.00012 2.18869 R16 2.04135 0.00007 -0.00023 0.00021 -0.00002 2.04133 R17 2.04127 0.00009 -0.00029 0.00036 0.00007 2.04134 R18 2.86540 0.00003 -0.00031 0.00009 -0.00022 2.86518 R19 2.05454 -0.00001 -0.00046 0.00035 -0.00011 2.05443 R20 2.06505 0.00034 -0.00096 0.00153 0.00057 2.06562 R21 2.93896 0.00092 0.00295 0.00184 0.00479 2.94375 R22 2.78086 0.00019 -0.00156 0.00056 -0.00100 2.77986 R23 2.80512 -0.00008 -0.00164 0.00043 -0.00121 2.80391 R24 2.78508 0.00036 -0.00262 0.00139 -0.00122 2.78386 R25 2.97549 0.00013 0.00153 0.00071 0.00225 2.97773 R26 2.54345 -0.00002 0.00001 -0.00007 -0.00007 2.54338 R27 2.04648 0.00005 -0.00017 0.00014 -0.00004 2.04644 R28 2.75231 -0.00049 -0.00139 -0.00070 -0.00210 2.75022 R29 2.53852 0.00006 0.00248 -0.00081 0.00168 2.54020 R30 2.05620 0.00008 -0.00025 0.00033 0.00008 2.05628 R31 2.51411 0.00020 0.00262 -0.00061 0.00202 2.51613 R32 2.79283 -0.00014 0.00013 -0.00051 -0.00038 2.79245 R33 2.05071 0.00017 -0.00057 0.00075 0.00019 2.05089 R34 2.58538 0.00001 0.00019 -0.00000 0.00019 2.58557 R35 2.04102 0.00004 -0.00023 0.00017 -0.00006 2.04096 R36 2.78774 -0.00006 0.00040 -0.00033 0.00007 2.78781 R37 2.64900 -0.00035 0.00089 -0.00123 -0.00035 2.64865 R38 2.64800 -0.00053 0.00066 -0.00170 -0.00104 2.64697 R39 2.61837 0.00021 -0.00005 0.00061 0.00056 2.61893 R40 2.04892 0.00017 -0.00066 0.00076 0.00010 2.04902 R41 2.64665 -0.00034 0.00054 -0.00116 -0.00062 2.64603 R42 2.04830 0.00008 -0.00040 0.00038 -0.00002 2.04828 R43 2.64429 -0.00023 0.00030 -0.00069 -0.00039 2.64391 R44 2.71643 0.00041 -0.00079 0.00153 0.00074 2.71717 R45 2.62031 0.00032 -0.00015 0.00094 0.00078 2.62109 R46 2.04864 0.00006 -0.00041 0.00032 -0.00010 2.04855 R47 2.04697 0.00015 -0.00042 0.00067 0.00025 2.04723 A1 1.55511 -0.00044 0.00142 -0.00261 -0.00119 1.55392 A2 1.87243 -0.00011 0.00085 -0.00168 -0.00084 1.87159 A3 1.79479 -0.00005 0.00024 -0.00235 -0.00211 1.79268 A4 1.79532 -0.00021 0.00066 -0.00161 -0.00095 1.79437 A5 1.91290 -0.00027 0.00146 -0.00161 -0.00015 1.91275 A6 2.09715 0.00002 0.00116 0.00032 0.00147 2.09863 A7 2.27310 0.00025 -0.00262 0.00130 -0.00132 2.27178 A8 1.94927 0.00007 -0.00044 0.00004 -0.00040 1.94887 A9 1.99809 0.00026 -0.00117 0.00299 0.00181 1.99991 A10 2.16039 -0.00023 0.00119 -0.00246 -0.00127 2.15911 A11 2.12470 -0.00004 -0.00001 -0.00053 -0.00054 2.12416 A12 1.92365 0.00026 -0.00117 0.00257 0.00139 1.92505 A13 2.21846 -0.00030 0.00159 -0.00293 -0.00136 2.21710 A14 2.14107 0.00004 -0.00039 0.00037 -0.00003 2.14103 A15 1.92649 0.00007 -0.00077 0.00189 0.00112 1.92761 A16 1.88754 0.00010 0.00030 -0.00063 -0.00034 1.88721 A17 1.90387 -0.00021 0.00118 -0.00168 -0.00050 1.90337 A18 1.96237 -0.00004 0.00098 -0.00142 -0.00044 1.96193 A19 1.87391 0.00004 -0.00021 0.00061 0.00041 1.87432 A20 1.90908 0.00004 -0.00148 0.00120 -0.00027 1.90881 A21 1.98339 -0.00057 0.00281 -0.00330 -0.00050 1.98289 A22 2.00605 0.00018 -0.00295 0.00414 0.00119 2.00724 A23 2.00006 0.00026 0.00039 -0.00130 -0.00091 1.99915 A24 2.11812 0.00041 -0.00159 0.00163 0.00003 2.11815 A25 2.10326 0.00019 -0.00042 0.00087 0.00044 2.10369 A26 2.03929 -0.00042 0.00013 -0.00195 -0.00183 2.03747 A27 2.14659 0.00057 0.00063 0.00288 0.00351 2.15010 A28 1.94190 -0.00002 0.00005 0.00096 0.00100 1.94290 A29 2.07558 -0.00007 -0.00089 0.00048 -0.00040 2.07518 A30 2.10779 0.00003 0.00087 -0.00281 -0.00193 2.10585 A31 2.10168 -0.00014 -0.00041 -0.00048 -0.00090 2.10078 A32 2.08317 0.00015 -0.00018 0.00101 0.00084 2.08402 A33 2.09826 -0.00001 0.00059 -0.00055 0.00005 2.09831 A34 2.11139 -0.00007 -0.00096 -0.00053 -0.00149 2.10989 A35 2.07498 -0.00007 -0.00010 -0.00062 -0.00071 2.07427 A36 2.08041 0.00013 0.00137 0.00037 0.00173 2.08214 A37 2.00450 0.00051 0.00147 0.00236 0.00381 2.00831 A38 2.07068 -0.00022 0.00004 -0.00145 -0.00143 2.06924 A39 2.18691 -0.00029 -0.00011 -0.00210 -0.00224 2.18467 A40 2.17034 -0.00067 -0.00449 -0.00104 -0.00552 2.16482 A41 2.06431 0.00050 -0.00035 0.00073 0.00036 2.06467 A42 2.13578 -0.00077 -0.00211 -0.00134 -0.00347 2.13231 A43 2.07217 0.00029 0.00316 0.00091 0.00405 2.07622 A44 2.18249 -0.00044 0.00018 0.00027 0.00047 2.18295 A45 2.03123 0.00039 -0.00173 0.00227 0.00054 2.03177 A46 2.13291 -0.00025 -0.00269 0.00103 -0.00165 2.13126 A47 1.93964 0.00008 -0.00013 -0.00178 -0.00191 1.93773 A48 1.94802 0.00001 0.00209 -0.00161 0.00047 1.94849 A49 1.99163 0.00032 -0.00084 0.00205 0.00120 1.99284 A50 2.19260 0.00004 0.00001 0.00002 0.00003 2.19263 A51 2.09887 -0.00036 0.00082 -0.00204 -0.00122 2.09766 A52 1.93090 0.00026 -0.00112 0.00213 0.00101 1.93191 A53 2.10094 -0.00011 -0.00072 -0.00054 -0.00126 2.09968 A54 2.25135 -0.00015 0.00184 -0.00160 0.00024 2.25159 A55 1.99774 -0.00020 0.00097 -0.00152 -0.00054 1.99719 A56 2.07924 -0.00015 0.00067 -0.00094 -0.00026 2.07897 A57 2.20618 0.00036 -0.00165 0.00246 0.00081 2.20700 A58 2.11497 0.00031 -0.00147 0.00215 0.00067 2.11564 A59 2.08817 -0.00014 0.00064 -0.00088 -0.00024 2.08793 A60 2.08005 -0.00017 0.00083 -0.00127 -0.00044 2.07962 A61 2.10604 0.00012 -0.00057 0.00082 0.00025 2.10630 A62 2.10174 -0.00017 0.00123 -0.00150 -0.00028 2.10146 A63 2.07537 0.00004 -0.00065 0.00067 0.00002 2.07539 A64 2.08615 0.00021 -0.00113 0.00142 0.00029 2.08644 A65 2.10147 0.00008 -0.00107 0.00126 0.00020 2.10167 A66 2.09556 -0.00029 0.00220 -0.00269 -0.00049 2.09507 A67 2.10202 -0.00045 0.00242 -0.00308 -0.00065 2.10137 A68 2.09010 0.00026 -0.00089 0.00142 0.00052 2.09063 A69 2.09106 0.00020 -0.00153 0.00166 0.00013 2.09119 A70 2.08588 0.00028 -0.00185 0.00220 0.00035 2.08622 A71 2.09507 -0.00029 0.00235 -0.00273 -0.00038 2.09469 A72 2.10224 0.00001 -0.00050 0.00053 0.00003 2.10227 A73 2.10620 0.00001 0.00030 -0.00010 0.00020 2.10640 A74 2.07963 -0.00020 0.00182 -0.00216 -0.00035 2.07929 A75 2.09735 0.00019 -0.00212 0.00226 0.00015 2.09749 A76 3.14522 -0.00030 0.00177 -0.01217 -0.01040 3.13482 A77 3.14151 0.00000 -0.00005 0.00023 0.00018 3.14169 D1 0.01202 -0.00013 0.00041 -0.00517 -0.00475 0.00727 D2 3.14005 -0.00008 -0.00051 -0.00233 -0.00284 3.13721 D3 -0.01344 0.00012 -0.00030 0.00506 0.00476 -0.00868 D4 3.12687 0.00003 0.00057 0.00085 0.00141 3.12828 D5 -0.87832 -0.00019 -0.00355 -0.00503 -0.00857 -0.88689 D6 1.67162 -0.00001 -0.00668 -0.00082 -0.00750 1.66412 D7 2.89024 -0.00009 -0.00717 -0.00021 -0.00740 2.88285 D8 -0.00712 -0.00000 0.00026 -0.00075 -0.00050 -0.00761 D9 3.13406 0.00002 -0.00009 0.00050 0.00040 3.13446 D10 0.00673 -0.00006 -0.00014 -0.00090 -0.00104 0.00569 D11 -3.13627 0.00012 -0.00531 0.00680 0.00148 -3.13478 D12 0.00002 -0.00009 0.00017 -0.00248 -0.00231 -0.00229 D13 3.13338 -0.00006 -0.00037 -0.00144 -0.00182 3.13157 D14 0.00450 0.00006 -0.00027 0.00202 0.00176 0.00625 D15 -3.13669 0.00003 0.00008 0.00080 0.00088 -3.13581 D16 -0.00450 0.00010 -0.00002 0.00221 0.00219 -0.00231 D17 3.13842 -0.00007 0.00490 -0.00509 -0.00020 3.13822 D18 -3.13677 0.00006 0.00057 0.00104 0.00161 -3.13516 D19 0.00615 -0.00010 0.00549 -0.00626 -0.00078 0.00537 D20 -0.84453 0.00009 0.00946 0.00202 0.01148 -0.83305 D21 -2.99794 0.00003 0.00854 0.00299 0.01153 -2.98641 D22 1.21043 0.00005 0.00947 0.00286 0.01233 1.22276 D23 2.28691 0.00013 0.00882 0.00328 0.01210 2.29901 D24 0.13350 0.00007 0.00789 0.00426 0.01215 0.14565 D25 -1.94132 0.00009 0.00883 0.00413 0.01295 -1.92837 D26 -0.00697 0.00009 -0.00039 0.00370 0.00331 -0.00366 D27 -3.13580 0.00004 0.00049 0.00101 0.00150 -3.13430 D28 -0.00384 0.00001 0.00015 0.00036 0.00051 -0.00333 D29 -3.13773 -0.00001 0.00028 -0.00056 -0.00028 -3.13801 D30 1.19385 -0.00008 0.00175 0.00327 0.00502 1.19887 D31 -1.31389 -0.00016 0.00547 -0.00202 0.00345 -1.31044 D32 -2.61544 -0.00019 0.00605 -0.00285 0.00320 -2.61224 D33 -2.98001 0.00006 0.00225 0.00283 0.00508 -2.97493 D34 0.79543 -0.00002 0.00598 -0.00246 0.00351 0.79894 D35 -0.50612 -0.00004 0.00655 -0.00330 0.00326 -0.50285 D36 -0.87945 0.00010 0.00088 0.00387 0.00475 -0.87470 D37 2.89599 0.00003 0.00460 -0.00142 0.00318 2.89917 D38 1.59445 0.00000 0.00518 -0.00225 0.00293 1.59738 D39 -0.03853 0.00007 0.00335 -0.00487 -0.00153 -0.04006 D40 -2.55878 -0.00012 0.00189 -0.00847 -0.00659 -2.56537 D41 2.46164 -0.00011 0.00148 -0.00200 -0.00051 2.46112 D42 -0.05861 -0.00030 0.00003 -0.00561 -0.00558 -0.06419 D43 0.07708 -0.00005 0.00069 -0.00382 -0.00312 0.07395 D44 2.66411 -0.00009 0.00242 -0.00229 0.00014 2.66424 D45 -2.39089 0.00035 -0.00451 0.00306 -0.00145 -2.39234 D46 0.19614 0.00031 -0.00278 0.00459 0.00181 0.19795 D47 -2.89646 -0.00020 -0.00020 0.00106 0.00087 -2.89560 D48 0.25794 -0.00017 -0.00125 0.00270 0.00145 0.25939 D49 -0.30633 0.00019 0.00130 0.00507 0.00637 -0.29996 D50 2.84807 0.00022 0.00025 0.00672 0.00696 2.85503 D51 2.26571 0.00011 0.00167 0.00192 0.00359 2.26931 D52 -0.86307 0.00014 0.00062 0.00357 0.00418 -0.85889 D53 0.10645 -0.00010 -0.00278 -0.00338 -0.00616 0.10030 D54 3.09359 -0.00004 0.00165 -0.00138 0.00030 3.09389 D55 -2.44396 -0.00014 -0.00418 -0.00585 -0.01003 -2.45399 D56 0.54318 -0.00008 0.00026 -0.00385 -0.00358 0.53960 D57 1.27918 -0.00002 -0.00390 -0.00388 -0.00779 1.27138 D58 -2.01687 0.00004 0.00053 -0.00188 -0.00134 -2.01821 D59 -0.19032 -0.00022 -0.00147 -0.00306 -0.00453 -0.19485 D60 -2.55089 -0.00006 -0.00162 0.00070 -0.00093 -2.55182 D61 2.32655 -0.00033 -0.00141 -0.00514 -0.00655 2.32001 D62 -0.03401 -0.00017 -0.00155 -0.00138 -0.00294 -0.03695 D63 3.13466 0.00007 -0.00170 0.00341 0.00168 3.13634 D64 -0.20273 0.00000 0.00006 -0.00125 -0.00119 -0.20393 D65 -0.01985 0.00004 -0.00065 0.00176 0.00110 -0.01876 D66 2.92594 -0.00003 0.00112 -0.00290 -0.00178 2.92416 D67 -2.81873 -0.00008 -0.00043 -0.00764 -0.00809 -2.82682 D68 0.53041 -0.00004 -0.00688 -0.00161 -0.00849 0.52191 D69 0.51454 -0.00001 -0.00206 -0.00309 -0.00517 0.50937 D70 -2.41950 0.00002 -0.00850 0.00294 -0.00558 -2.42508 D71 -0.27947 0.00015 0.00349 0.00449 0.00795 -0.27151 D72 2.63868 0.00013 0.01047 -0.00187 0.00857 2.64726 D73 2.72075 0.00011 0.00238 0.00143 0.00381 2.72456 D74 -0.25974 -0.00007 -0.00245 -0.00085 -0.00330 -0.26303 D75 -0.14324 0.00002 0.00440 0.00224 0.00664 -0.13660 D76 2.98403 0.00008 0.00341 0.00527 0.00868 2.99271 D77 1.17323 0.00008 0.00447 0.00357 0.00805 1.18127 D78 -1.98270 0.00014 0.00348 0.00661 0.01009 -1.97261 D79 -2.75265 -0.00006 0.00375 -0.00026 0.00349 -2.74916 D80 0.37461 0.00000 0.00276 0.00277 0.00553 0.38014 D81 0.01281 -0.00010 0.00016 -0.00422 -0.00406 0.00874 D82 -3.13714 -0.00008 0.00003 -0.00324 -0.00321 -3.14035 D83 -3.12736 0.00000 -0.00080 0.00046 -0.00034 -3.12770 D84 0.00588 0.00002 -0.00093 0.00144 0.00051 0.00639 D85 -3.01617 0.00001 -0.00052 0.00053 0.00001 -3.01616 D86 0.12621 0.00001 -0.00052 0.00030 -0.00022 0.12599 D87 0.13413 -0.00001 -0.00039 -0.00048 -0.00087 0.13325 D88 -3.00668 -0.00002 -0.00039 -0.00071 -0.00110 -3.00779 D89 -3.13336 -0.00001 0.00031 -0.00045 -0.00014 -3.13351 D90 0.01680 0.00000 -0.00026 0.00036 0.00011 0.01690 D91 0.00745 -0.00000 0.00031 -0.00022 0.00009 0.00754 D92 -3.12558 0.00001 -0.00026 0.00059 0.00033 -3.12524 D93 3.13503 0.00001 -0.00018 0.00032 0.00014 3.13517 D94 -0.00512 0.00000 -0.00002 0.00019 0.00017 -0.00495 D95 -0.00579 0.00000 -0.00017 0.00009 -0.00009 -0.00588 D96 3.13724 -0.00000 -0.00002 -0.00004 -0.00006 3.13718 D97 -0.00388 -0.00000 -0.00015 0.00006 -0.00009 -0.00397 D98 -3.14126 0.00001 -0.00043 0.00056 0.00013 -3.14113 D99 3.12927 -0.00001 0.00042 -0.00075 -0.00033 3.12894 D100 -0.00811 -0.00000 0.00014 -0.00026 -0.00012 -0.00822 D101 -0.00142 0.00000 -0.00015 0.00023 0.00008 -0.00133 D102 -3.14034 0.00000 -0.00005 0.00001 -0.00004 -3.14038 D103 3.13598 -0.00000 0.00012 -0.00025 -0.00013 3.13585 D104 -0.00295 -0.00001 0.00022 -0.00047 -0.00025 -0.00320 D105 0.00305 -0.00000 0.00028 -0.00037 -0.00008 0.00296 D106 -3.13995 -0.00000 0.00020 -0.00017 0.00004 -3.13992 D107 -3.14121 -0.00000 0.00019 -0.00014 0.00004 -3.14117 D108 -0.00103 0.00000 0.00011 0.00005 0.00016 -0.00087 D109 0.00061 0.00000 -0.00012 0.00020 0.00009 0.00069 D110 3.14074 0.00000 -0.00027 0.00033 0.00006 3.14080 D111 -3.13958 -0.00000 -0.00004 0.00001 -0.00003 -3.13961 D112 0.00056 0.00000 -0.00020 0.00013 -0.00006 0.00050 Item Value Threshold Converged? Maximum Force 0.001073 0.000002 NO RMS Force 0.000233 0.000001 NO Maximum Displacement 0.054996 0.000006 NO RMS Displacement 0.011294 0.000004 NO Predicted change in Energy=-3.330462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.594662 5.327032 7.271672 2 9 0 -1.131242 7.949384 3.845985 3 9 0 3.866750 9.619050 3.830831 4 8 0 3.101440 5.631203 4.902491 5 1 0 3.262811 5.381794 3.971943 6 7 0 5.304471 7.419167 0.959158 7 7 0 4.388625 6.024061 2.471539 8 7 0 4.968135 7.074000 3.091098 9 7 0 2.042618 7.551659 8.472642 10 7 0 -0.353972 9.380245 15.469899 11 6 0 4.612171 6.277624 1.194733 12 6 0 5.506051 7.894098 2.177441 13 6 0 4.931019 7.180676 4.542382 14 6 0 3.525669 6.935043 5.055683 15 6 0 2.409636 8.012047 4.910179 16 6 0 1.049329 7.522834 4.575818 17 6 0 0.101313 8.381522 4.157055 18 6 0 0.334007 9.813142 4.276936 19 6 0 1.623187 10.188088 4.211063 20 6 0 2.650375 9.351909 4.347148 21 6 0 3.053844 7.590674 6.285105 22 6 0 2.269887 6.932842 7.351061 23 6 0 0.969251 5.543259 8.852624 24 6 0 1.305786 6.776182 9.341180 25 6 0 0.949510 7.321643 10.664772 26 6 0 0.332787 6.523000 11.637559 27 6 0 -0.005776 7.049458 12.874036 28 6 0 0.276571 8.392133 13.153535 29 6 0 0.897552 9.199535 12.194395 30 6 0 1.229911 8.661929 10.959750 31 6 0 -0.071107 8.943277 14.435257 32 1 0 4.263701 5.616117 0.415076 33 1 0 6.021922 8.805160 2.443415 34 1 0 0.821655 6.469608 4.683597 35 1 0 -0.487716 10.448349 4.601466 36 1 0 3.680735 8.383434 6.680562 37 1 0 0.393089 4.759914 9.322594 38 1 0 0.120217 5.478961 11.436334 39 1 0 -0.482200 6.427826 13.623331 40 1 0 1.114679 10.237819 12.417945 41 1 0 1.710346 9.277844 10.209103 42 1 0 5.307716 8.162204 4.819169 43 1 0 5.575586 6.410255 4.973436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103196 0.000000 3 F 5.951739 5.269530 0.000000 4 O 2.824166 4.940219 4.199652 0.000000 5 H 3.697827 5.090785 4.282405 0.976814 0.000000 6 N 7.614956 7.073423 3.892689 4.857988 4.170869 7 N 5.597620 6.005407 3.878655 2.778617 1.982720 8 N 5.648843 6.207943 2.870110 2.974452 2.558825 9 N 2.567481 5.624725 5.398887 4.189896 5.143294 10 N 9.350756 11.737414 12.383031 11.733085 12.699280 11 C 6.851144 6.542990 4.320855 4.055569 3.214993 12 C 6.916645 6.844031 2.897665 4.281209 3.816286 13 C 4.692153 6.150357 2.754023 2.424439 2.518788 14 C 3.350388 4.917223 2.969931 1.379651 1.912111 15 C 3.667443 3.697871 2.422939 2.479329 2.920005 16 C 3.519454 2.338695 3.589845 2.810007 3.138187 17 C 4.610948 1.342647 3.976986 4.137716 4.362076 18 C 5.539212 2.409619 3.566085 5.053575 5.320504 19 C 5.744389 3.568187 2.345625 4.840300 5.083897 20 C 5.085961 4.064341 1.348154 3.788867 4.034559 21 C 2.868205 4.857256 3.286121 2.398627 3.205236 22 C 1.743805 4.988647 4.707198 2.895037 3.848388 23 C 1.713856 5.938682 7.087030 4.489712 5.395140 24 C 2.542902 6.124759 6.708531 4.923140 5.882429 25 C 3.988461 7.156775 7.777604 6.379049 7.342229 26 C 4.699324 8.055221 9.111500 7.336340 8.285473 27 C 6.075741 9.142332 10.167538 8.672471 9.628708 28 C 6.762287 9.423823 10.065164 9.147805 10.113426 29 C 6.302019 8.681868 8.884894 8.412013 9.369008 30 C 4.985629 7.529171 7.660972 7.026969 7.982569 31 C 8.195668 10.688517 11.332134 10.578682 11.544701 32 H 7.363440 6.805931 5.277161 4.635513 3.702431 33 H 7.416878 7.339436 2.689257 4.964905 4.654947 34 H 2.932771 2.589429 4.463048 2.438904 2.765688 35 H 6.139559 2.688811 4.499222 6.014778 6.335040 36 H 3.747360 5.601639 3.111643 3.327446 4.064618 37 H 2.443703 6.518401 8.114000 5.256578 6.103401 38 H 4.420575 8.079760 9.435069 7.183450 8.099535 39 H 6.772641 9.916294 11.179908 9.462035 10.405218 40 H 7.129540 9.152026 9.038545 9.036048 9.976492 41 H 4.924511 7.094272 6.741578 6.587357 7.516084 42 H 5.276338 6.515563 2.274993 3.358655 3.553886 43 H 4.722607 6.972920 3.810778 2.594871 2.722067 6 7 8 9 10 6 N 0.000000 7 N 2.252197 0.000000 8 N 2.185733 1.349835 0.000000 9 N 8.192051 6.621974 6.143927 0.000000 10 N 15.697944 14.237751 13.670345 7.618988 0.000000 11 C 1.355691 1.320796 2.087373 7.822642 15.429491 12 C 1.323030 2.198220 1.340404 7.193205 14.602670 13 C 3.610519 2.433175 1.455673 4.891568 12.336120 14 C 4.492219 2.872695 2.441232 3.775615 11.379215 15 C 4.933777 3.716914 3.276417 3.610790 11.000781 16 C 5.585447 4.221991 4.214604 4.021528 11.140028 17 C 6.182680 5.174904 5.150907 4.804334 11.365965 18 C 6.437724 5.835797 5.512192 5.063359 11.222439 19 C 5.638587 5.292703 4.705374 5.028691 11.459632 20 C 4.717860 4.196902 3.484041 4.542023 11.521393 21 C 5.784502 4.333498 3.759408 2.410273 9.958725 22 C 7.092366 5.396728 5.044578 1.300972 8.876370 23 C 9.198912 7.255449 7.178401 2.308717 7.762842 24 C 9.309201 7.567136 7.250175 1.377913 6.862735 25 C 10.638334 8.979994 8.577367 2.460330 5.387593 26 C 11.813087 10.035671 9.738176 3.741439 4.829318 27 C 13.049894 11.339053 10.974802 4.880613 3.506040 28 C 13.226084 11.688532 11.180380 5.073074 2.596053 29 C 12.199230 10.807643 10.195958 4.228252 3.511111 30 C 10.870066 9.433215 8.855028 2.842340 4.833851 31 C 14.588524 13.097388 12.553012 6.477439 1.158204 32 H 2.151794 2.100254 3.127738 8.579272 16.190716 33 H 2.153772 3.225362 2.127645 7.331965 14.514546 34 H 5.904977 4.220780 4.482705 4.125342 11.233798 35 H 7.482766 6.920232 6.590429 5.457051 10.921610 36 H 6.025015 4.876846 4.031907 2.566482 9.722394 37 H 10.056857 8.031148 8.069547 3.352194 7.726248 38 H 11.849562 9.944043 9.782097 4.095750 5.631565 39 H 13.958854 12.175813 11.876516 5.845280 3.484686 40 H 12.522099 11.287403 10.575867 4.862298 3.493822 41 H 10.096233 8.810799 8.132412 2.470915 5.652244 42 H 3.930878 3.305714 2.070201 4.937762 12.123382 43 H 4.147992 2.795981 2.086325 5.101873 12.415967 11 12 13 14 15 11 C 0.000000 12 C 2.092301 0.000000 13 C 3.481943 2.536254 0.000000 14 C 4.064433 3.622979 1.516186 0.000000 15 C 4.654452 4.131532 2.680266 1.557767 0.000000 16 C 5.067162 5.074684 3.896884 2.589986 1.483765 17 C 5.792200 5.776474 4.991650 3.824402 2.456025 18 C 6.348429 5.902598 5.304042 4.367678 2.820137 19 C 5.772694 4.947185 4.482862 3.862010 2.417109 20 C 4.820539 3.871399 3.154950 2.666346 1.473156 21 C 5.483099 4.793568 2.594025 1.471037 1.575748 22 C 6.619364 6.177631 3.877077 2.616440 2.672475 23 C 8.511960 8.406371 6.079057 4.784256 4.869548 24 C 8.805984 8.379208 6.027802 4.828935 4.730710 25 C 10.207188 9.650107 7.304515 6.184492 5.976952 26 C 11.288311 10.869058 8.480437 7.327031 7.196402 27 C 12.582817 12.062786 9.685330 8.579676 8.377577 28 C 12.895019 12.168408 9.863238 8.846184 8.523341 29 C 11.971989 11.103234 8.882451 7.937010 7.533679 30 C 10.605666 9.798158 7.554794 6.565870 6.197693 31 C 14.295114 13.507759 11.224839 10.244326 9.886778 32 H 1.080226 3.136648 4.464058 4.880521 5.420701 33 H 3.151991 1.080232 2.869614 4.068484 4.445511 34 H 5.155292 5.500323 4.172820 2.768893 2.225341 35 H 7.416847 6.951643 6.328023 5.353213 3.798094 36 H 5.949482 4.883578 2.753480 2.182227 2.210855 37 H 9.282576 9.328382 7.021632 5.722830 5.840568 38 H 11.211864 10.980309 8.577075 7.377668 7.365369 39 H 13.432990 13.000673 10.598743 9.472322 9.316194 40 H 12.404680 11.386180 9.270117 8.421645 7.937098 41 H 9.933821 8.990536 6.847086 5.944902 5.492709 42 H 4.143906 2.662695 1.087156 2.176592 2.903394 43 H 3.901841 3.166104 1.093079 2.117623 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.345899 0.000000 18 C 2.417959 1.455353 0.000000 19 C 2.750625 2.362773 1.344213 0.000000 20 C 2.441546 2.734136 2.362885 1.331476 0.000000 21 C 2.635213 3.724444 4.045939 3.618700 2.649607 22 C 3.088661 4.123477 4.636163 4.568855 3.875584 23 C 4.713406 5.554946 6.290656 6.598952 6.134436 24 C 4.830314 5.559049 5.984484 6.169275 5.777772 25 C 6.093094 6.647793 6.884101 7.093708 6.850349 26 C 7.168074 7.711396 8.062494 8.381578 8.156227 27 C 8.378409 8.818822 9.036787 9.356902 9.223027 28 C 8.656215 8.998193 8.989804 9.219904 9.171072 29 C 7.802376 8.118003 7.961171 8.076966 8.042070 30 C 6.487274 6.901378 6.840170 6.930267 6.798551 31 C 10.024050 10.294986 10.203542 10.438120 10.456739 32 H 5.592811 6.243024 6.926145 6.502673 5.658635 33 H 5.560412 6.178159 6.060546 4.938212 3.910303 34 H 1.082930 2.109871 3.403292 3.833123 3.430025 35 H 3.304815 2.194591 1.088134 2.162420 3.333837 36 H 3.477769 4.379538 4.361431 3.686287 2.728445 37 H 5.531389 6.315376 7.141237 7.556849 7.137003 38 H 7.218541 7.836652 8.371846 8.754389 8.465103 39 H 9.241326 9.683377 9.974049 10.351957 10.218163 40 H 8.299058 8.527312 8.189372 8.222771 8.263229 41 H 5.937247 6.326110 6.113220 6.067341 5.937311 42 H 4.312988 5.252916 5.268529 4.248500 2.949519 43 H 4.677920 5.875376 6.287997 5.520389 4.195524 21 22 23 24 25 21 C 0.000000 22 C 1.477699 0.000000 23 C 3.889678 2.424312 0.000000 24 C 3.613682 2.216891 1.368226 0.000000 25 C 4.866423 3.588208 2.539079 1.475247 0.000000 26 C 6.098594 4.721694 3.020074 2.506828 1.401604 27 C 7.284792 5.974570 4.403528 3.778351 2.422293 28 C 7.451906 6.306468 5.205163 4.266688 2.791547 29 C 6.492898 5.520786 4.953880 3.765651 2.422586 30 C 5.130947 4.134480 3.772801 2.486276 1.400715 31 C 8.832884 7.727091 6.618781 5.704538 4.229411 32 H 6.310299 7.336004 9.058197 9.474722 10.906372 33 H 5.004303 6.455102 8.789054 8.598713 9.773479 34 H 2.967202 3.070395 4.273253 4.692702 6.042910 35 H 4.852175 5.246278 6.652444 6.258302 6.971770 36 H 1.085287 2.131732 4.487382 3.911845 4.945798 37 H 4.931446 3.482948 1.080029 2.213300 2.945081 38 H 6.292905 4.839866 2.720395 2.734597 2.162987 39 H 8.228327 6.868070 5.064465 4.653499 3.406138 40 H 6.955534 6.158789 5.896741 4.635292 3.406608 41 H 4.477644 3.739054 4.041830 2.678670 2.147842 42 H 2.748737 4.141282 6.476876 6.195570 7.339726 43 H 3.077831 4.105344 6.084251 6.119010 7.390704 26 27 28 29 30 26 C 0.000000 27 C 1.385877 0.000000 28 C 2.407280 1.400220 0.000000 29 C 2.791570 2.429145 1.399095 0.000000 30 C 2.416459 2.791322 2.407144 1.387022 0.000000 31 C 3.721288 2.455246 1.437864 2.454676 3.721687 32 H 11.925547 13.247965 13.633481 12.764176 11.387318 33 H 11.050195 12.174296 12.160852 11.022537 9.773016 34 H 6.971330 8.252524 8.702475 7.991892 6.660558 35 H 8.098654 8.956569 8.828932 7.818636 6.824171 36 H 6.264327 7.330005 7.313534 6.230127 4.939185 37 H 2.910528 4.244271 5.280406 5.311492 4.313498 38 H 1.084295 2.132914 3.385232 3.875768 3.404385 39 H 2.148616 1.083905 2.157532 3.409977 3.875204 40 H 3.875595 3.410144 2.156403 1.084045 2.150126 41 H 3.395191 3.874615 3.392620 2.146660 1.083346 42 H 8.598102 9.713510 9.737913 8.655608 7.388163 43 H 8.479988 9.694310 9.945925 9.044685 7.732456 31 32 33 34 35 31 C 0.000000 32 H 15.047460 0.000000 33 H 13.451705 4.168393 0.000000 34 H 10.100047 5.549451 6.125031 0.000000 35 H 9.957020 7.965695 7.052138 4.189461 0.000000 36 H 8.632789 6.874170 4.859262 3.978057 5.095341 37 H 6.622335 9.749800 9.765802 4.962561 7.444673 38 H 4.586026 11.775203 11.259055 6.860965 8.472297 39 H 2.675017 14.058465 13.150888 9.034413 9.877179 40 H 2.674225 13.241803 11.208247 8.608450 7.981812 41 H 4.598466 10.763403 8.894889 6.261564 6.135727 42 H 11.045858 5.193126 2.562751 4.796665 6.233850 43 H 11.306078 4.809402 3.512235 4.763128 7.294395 36 37 38 39 40 36 H 0.000000 37 H 5.560472 0.000000 38 H 6.612913 2.249307 0.000000 39 H 8.328053 4.695146 2.458903 0.000000 40 H 6.552934 6.333192 4.959763 4.303374 0.000000 41 H 4.139204 4.788816 4.297222 4.958509 2.480998 42 H 2.482095 7.483981 8.825917 10.679160 8.923628 43 H 3.224620 6.963984 8.508667 10.560197 9.485286 41 42 43 41 H 0.000000 42 H 6.575494 0.000000 43 H 7.111636 1.779010 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263117 0.0637032 0.0617845 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9334513697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-53857.chk" B after Tr= 0.011163 -0.003443 0.002449 Rot= 1.000000 0.000044 0.000064 -0.000324 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2241 2107. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2025 767. Error on total polarization charges = 0.01020 SCF Done: E(RM062X) = -1754.22404629 A.U. after 11 cycles NFock= 11 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 0.000246669 0.000029082 0.000079137 2 9 0.000508535 0.000239235 0.000098854 3 9 0.000608996 -0.000044719 -0.000155666 4 8 0.000185060 0.000256367 0.000310507 5 1 -0.000019247 -0.000173081 -0.000819320 6 7 -0.000282118 -0.000280555 0.001192939 7 7 -0.000324756 -0.000024403 -0.000122695 8 7 -0.000073511 0.000289496 0.000907016 9 7 0.000009391 -0.000321710 -0.000291201 10 7 0.000191263 0.000108024 -0.000415948 11 6 0.000079857 -0.000134724 -0.000521221 12 6 0.000339364 0.000219646 -0.000712254 13 6 0.000143841 -0.000161038 -0.000349780 14 6 -0.000218238 0.000053725 0.000213335 15 6 -0.000259609 0.000255741 -0.000343088 16 6 0.000426663 -0.000262923 0.000071448 17 6 -0.000837630 0.000123178 -0.000162938 18 6 0.000402788 -0.000764396 0.000076592 19 6 0.000084824 0.000581467 -0.000126845 20 6 -0.000647258 -0.000300961 0.000250693 21 6 0.000198239 -0.000058177 0.000081100 22 6 -0.000127342 0.000192508 0.000195232 23 6 -0.000077557 0.000124231 -0.000104230 24 6 -0.000017513 -0.000008709 0.000136618 25 6 0.000005051 -0.000191376 0.000013615 26 6 0.000026148 0.000361037 0.000148230 27 6 0.000163164 -0.000009617 -0.000402941 28 6 0.000085766 0.000492373 0.000147999 29 6 -0.000038273 -0.000558701 -0.000316810 30 6 -0.000002659 0.000182503 0.000114055 31 6 -0.000351959 -0.000382640 0.000633660 32 1 -0.000017082 -0.000059879 -0.000101308 33 1 -0.000062145 0.000187186 -0.000037224 34 1 -0.000097785 -0.000029984 0.000090266 35 1 -0.000120783 0.000068526 -0.000026665 36 1 -0.000010358 0.000093906 0.000096754 37 1 -0.000083118 0.000008239 0.000122068 38 1 -0.000006471 -0.000133132 -0.000090264 39 1 -0.000039172 0.000031476 0.000133173 40 1 -0.000018282 0.000081664 0.000100524 41 1 0.000033931 -0.000066736 -0.000121879 42 1 -0.000077941 0.000133623 -0.000011781 43 1 0.000071256 -0.000145769 0.000020240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192939 RMS 0.000293646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820915 RMS 0.000182617 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= -2.68D-05 DEPred=-3.33D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 5.6743D-01 1.5963D-01 Trust test= 8.05D-01 RLast= 5.32D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00379 0.00994 0.01041 0.01103 0.01172 Eigenvalues --- 0.01435 0.01539 0.01565 0.01574 0.01641 Eigenvalues --- 0.01767 0.01787 0.01838 0.01905 0.01991 Eigenvalues --- 0.02046 0.02091 0.02100 0.02107 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02213 Eigenvalues --- 0.02213 0.02310 0.02378 0.02383 0.02481 Eigenvalues --- 0.02503 0.02556 0.02587 0.02609 0.02706 Eigenvalues --- 0.02955 0.03481 0.04615 0.05227 0.05746 Eigenvalues --- 0.06632 0.09202 0.09291 0.11362 0.12678 Eigenvalues --- 0.13126 0.15716 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16087 Eigenvalues --- 0.16128 0.17802 0.18061 0.20455 0.20803 Eigenvalues --- 0.22011 0.22639 0.23010 0.23184 0.23417 Eigenvalues --- 0.23728 0.24152 0.24296 0.24497 0.24632 Eigenvalues --- 0.24884 0.24993 0.24999 0.25000 0.25118 Eigenvalues --- 0.28960 0.29811 0.30385 0.30670 0.31375 Eigenvalues --- 0.33032 0.33392 0.33944 0.34335 0.34921 Eigenvalues --- 0.34992 0.35055 0.35139 0.35233 0.35267 Eigenvalues --- 0.35379 0.35436 0.35500 0.35530 0.35628 Eigenvalues --- 0.35914 0.35935 0.36031 0.39726 0.40949 Eigenvalues --- 0.41850 0.42466 0.43011 0.45759 0.45925 Eigenvalues --- 0.46694 0.47823 0.48082 0.48415 0.48796 Eigenvalues --- 0.49689 0.51391 0.51805 0.53421 0.54669 Eigenvalues --- 0.55036 0.56448 0.58426 0.58917 0.61136 Eigenvalues --- 0.62117 0.65355 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.43856488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05505 0.72030 -0.36972 -0.36137 -0.04425 Iteration 1 RMS(Cart)= 0.00995386 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00004757 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 3.29531 -0.00005 -0.00037 -0.00009 -0.00046 3.29485 R2 3.23872 0.00011 -0.00037 0.00049 0.00011 3.23883 R3 2.53723 -0.00057 0.00161 -0.00136 0.00025 2.53748 R4 2.54764 0.00060 -0.00114 0.00120 0.00005 2.54769 R5 1.84591 0.00082 -0.00142 0.00203 0.00061 1.84652 R6 2.60716 -0.00007 -0.00080 0.00010 -0.00071 2.60646 R7 2.56188 -0.00023 0.00043 -0.00075 -0.00032 2.56156 R8 2.50016 -0.00050 0.00102 -0.00109 -0.00007 2.50009 R9 2.55082 0.00049 -0.00143 0.00124 -0.00020 2.55062 R10 2.49594 0.00001 0.00014 0.00004 0.00018 2.49612 R11 2.53300 0.00024 -0.00086 0.00075 -0.00010 2.53289 R12 2.75082 -0.00063 0.00097 -0.00139 -0.00042 2.75040 R13 2.45848 -0.00034 0.00063 -0.00066 -0.00004 2.45844 R14 2.60388 -0.00004 -0.00027 -0.00024 -0.00052 2.60336 R15 2.18869 -0.00038 0.00021 -0.00034 -0.00013 2.18856 R16 2.04133 0.00012 -0.00025 0.00036 0.00011 2.04144 R17 2.04134 0.00012 -0.00016 0.00031 0.00015 2.04149 R18 2.86518 -0.00028 -0.00062 0.00000 -0.00062 2.86456 R19 2.05443 0.00009 0.00006 -0.00002 0.00004 2.05446 R20 2.06562 0.00015 -0.00021 0.00058 0.00037 2.06599 R21 2.94375 -0.00034 0.00205 -0.00027 0.00178 2.94553 R22 2.77986 0.00018 -0.00093 0.00042 -0.00053 2.77933 R23 2.80391 -0.00017 -0.00128 0.00025 -0.00103 2.80288 R24 2.78386 -0.00019 -0.00284 0.00157 -0.00127 2.78259 R25 2.97773 0.00019 0.00180 0.00020 0.00201 2.97975 R26 2.54338 0.00016 -0.00005 0.00016 0.00010 2.54348 R27 2.04644 0.00006 -0.00020 0.00023 0.00003 2.04647 R28 2.75022 -0.00022 -0.00119 -0.00028 -0.00147 2.74875 R29 2.54020 0.00009 0.00200 -0.00080 0.00120 2.54140 R30 2.05628 0.00012 -0.00013 0.00030 0.00017 2.05645 R31 2.51613 -0.00000 0.00215 -0.00084 0.00132 2.51744 R32 2.79245 0.00007 -0.00007 0.00001 -0.00006 2.79239 R33 2.05089 0.00010 -0.00021 0.00036 0.00015 2.05105 R34 2.58557 -0.00012 0.00023 -0.00022 0.00001 2.58558 R35 2.04096 0.00009 -0.00020 0.00026 0.00006 2.04102 R36 2.78781 -0.00009 0.00026 -0.00029 -0.00003 2.78778 R37 2.64865 -0.00017 0.00028 -0.00052 -0.00024 2.64841 R38 2.64697 -0.00007 -0.00026 -0.00023 -0.00049 2.64647 R39 2.61893 -0.00012 0.00033 -0.00019 0.00014 2.61907 R40 2.04902 0.00014 -0.00032 0.00048 0.00016 2.04918 R41 2.64603 -0.00005 -0.00011 -0.00018 -0.00029 2.64574 R42 2.04828 0.00009 -0.00023 0.00029 0.00006 2.04835 R43 2.64391 -0.00003 -0.00005 -0.00013 -0.00018 2.64372 R44 2.71717 0.00013 -0.00001 0.00043 0.00042 2.71759 R45 2.62109 -0.00007 0.00039 -0.00009 0.00030 2.62139 R46 2.04855 0.00010 -0.00028 0.00031 0.00003 2.04858 R47 2.04723 0.00006 -0.00007 0.00023 0.00016 2.04738 A1 1.55392 0.00003 -0.00019 -0.00013 -0.00032 1.55360 A2 1.87159 0.00004 -0.00078 0.00054 -0.00025 1.87134 A3 1.79268 0.00074 -0.00242 0.00261 0.00019 1.79286 A4 1.79437 0.00008 -0.00126 0.00117 -0.00010 1.79427 A5 1.91275 -0.00006 0.00086 -0.00069 0.00017 1.91292 A6 2.09863 -0.00025 0.00127 -0.00097 0.00030 2.09892 A7 2.27178 0.00032 -0.00215 0.00167 -0.00048 2.27130 A8 1.94887 0.00021 -0.00056 0.00063 0.00007 1.94894 A9 1.99991 -0.00040 0.00194 -0.00201 -0.00007 1.99983 A10 2.15911 0.00018 -0.00088 0.00074 -0.00014 2.15897 A11 2.12416 0.00023 -0.00106 0.00128 0.00022 2.12438 A12 1.92505 -0.00035 0.00089 -0.00107 -0.00019 1.92486 A13 2.21710 0.00012 -0.00037 0.00007 -0.00030 2.21681 A14 2.14103 0.00024 -0.00051 0.00099 0.00048 2.14151 A15 1.92761 -0.00077 0.00075 -0.00223 -0.00148 1.92613 A16 1.88721 0.00025 -0.00139 0.00139 -0.00000 1.88720 A17 1.90337 0.00021 0.00151 -0.00107 0.00043 1.90380 A18 1.96193 0.00015 -0.00091 0.00080 -0.00010 1.96183 A19 1.87432 0.00021 0.00065 0.00010 0.00075 1.87507 A20 1.90881 -0.00005 -0.00052 0.00096 0.00044 1.90925 A21 1.98289 -0.00013 0.00232 -0.00264 -0.00033 1.98255 A22 2.00724 0.00012 0.00065 -0.00108 -0.00044 2.00680 A23 1.99915 0.00026 -0.00050 0.00213 0.00163 2.00078 A24 2.11815 -0.00015 -0.00467 0.00309 -0.00158 2.11657 A25 2.10369 -0.00007 0.00066 0.00005 0.00072 2.10441 A26 2.03747 0.00000 0.00091 -0.00177 -0.00086 2.03661 A27 2.15010 -0.00026 -0.00209 0.00199 -0.00009 2.15001 A28 1.94290 0.00023 0.00080 0.00033 0.00112 1.94402 A29 2.07518 0.00001 0.00022 -0.00045 -0.00023 2.07495 A30 2.10585 -0.00018 0.00026 -0.00043 -0.00017 2.10569 A31 2.10078 -0.00020 -0.00119 0.00020 -0.00101 2.09977 A32 2.08402 0.00016 0.00066 0.00016 0.00083 2.08485 A33 2.09831 0.00004 0.00053 -0.00037 0.00017 2.09848 A34 2.10989 0.00012 -0.00131 0.00074 -0.00057 2.10933 A35 2.07427 -0.00002 -0.00023 -0.00014 -0.00037 2.07390 A36 2.08214 -0.00009 0.00158 -0.00076 0.00082 2.08295 A37 2.00831 0.00042 0.00230 0.00073 0.00301 2.01132 A38 2.06924 -0.00022 -0.00060 -0.00047 -0.00108 2.06816 A39 2.18467 -0.00017 -0.00109 -0.00025 -0.00135 2.18331 A40 2.16482 -0.00049 -0.00484 0.00050 -0.00435 2.16047 A41 2.06467 -0.00033 -0.00192 0.00118 -0.00075 2.06392 A42 2.13231 0.00016 -0.00086 -0.00070 -0.00158 2.13074 A43 2.07622 0.00017 0.00327 -0.00053 0.00273 2.07895 A44 2.18295 0.00021 0.00032 0.00037 0.00069 2.18364 A45 2.03177 -0.00003 -0.00059 0.00104 0.00045 2.03222 A46 2.13126 0.00019 -0.00101 0.00007 -0.00094 2.13032 A47 1.93773 -0.00003 -0.00149 0.00022 -0.00127 1.93647 A48 1.94849 -0.00014 0.00122 -0.00105 0.00016 1.94865 A49 1.99284 -0.00010 0.00042 -0.00016 0.00026 1.99310 A50 2.19263 0.00020 -0.00011 0.00054 0.00042 2.19306 A51 2.09766 -0.00011 -0.00033 -0.00036 -0.00069 2.09697 A52 1.93191 -0.00007 0.00018 0.00007 0.00025 1.93216 A53 2.09968 0.00015 -0.00116 0.00086 -0.00031 2.09937 A54 2.25159 -0.00008 0.00099 -0.00093 0.00006 2.25165 A55 1.99719 -0.00007 0.00012 -0.00039 -0.00027 1.99692 A56 2.07897 -0.00004 0.00014 -0.00026 -0.00012 2.07885 A57 2.20700 0.00010 -0.00027 0.00066 0.00039 2.20738 A58 2.11564 0.00011 -0.00029 0.00065 0.00037 2.11601 A59 2.08793 -0.00007 0.00016 -0.00033 -0.00017 2.08776 A60 2.07962 -0.00004 0.00013 -0.00033 -0.00020 2.07942 A61 2.10630 0.00006 -0.00010 0.00026 0.00016 2.10646 A62 2.10146 -0.00010 0.00047 -0.00071 -0.00024 2.10123 A63 2.07539 0.00004 -0.00036 0.00044 0.00008 2.07547 A64 2.08644 0.00011 -0.00043 0.00064 0.00021 2.08665 A65 2.10167 0.00006 -0.00039 0.00059 0.00020 2.10187 A66 2.09507 -0.00017 0.00082 -0.00123 -0.00041 2.09466 A67 2.10137 -0.00025 0.00084 -0.00136 -0.00051 2.10086 A68 2.09063 -0.00005 -0.00028 0.00032 0.00004 2.09066 A69 2.09119 0.00030 -0.00056 0.00104 0.00047 2.09166 A70 2.08622 0.00020 -0.00072 0.00109 0.00037 2.08659 A71 2.09469 -0.00019 0.00094 -0.00132 -0.00038 2.09431 A72 2.10227 -0.00001 -0.00023 0.00023 0.00001 2.10228 A73 2.10640 -0.00008 0.00027 -0.00031 -0.00003 2.10637 A74 2.07929 -0.00009 0.00067 -0.00092 -0.00025 2.07904 A75 2.09749 0.00017 -0.00094 0.00123 0.00028 2.09778 A76 3.13482 0.00062 0.00365 0.01175 0.01540 3.15023 A77 3.14169 -0.00001 -0.00003 -0.00025 -0.00028 3.14141 D1 0.00727 0.00010 0.00262 -0.00178 0.00084 0.00810 D2 3.13721 0.00008 0.00065 0.00013 0.00078 3.13799 D3 -0.00868 -0.00010 -0.00238 0.00155 -0.00082 -0.00951 D4 3.12828 -0.00004 -0.00095 0.00049 -0.00047 3.12781 D5 -0.88689 0.00002 -0.00298 -0.00157 -0.00455 -0.89144 D6 1.66412 -0.00028 -0.00720 -0.00139 -0.00859 1.65553 D7 2.88285 -0.00002 -0.00664 -0.00096 -0.00760 2.87525 D8 -0.00761 0.00006 -0.00031 0.00127 0.00096 -0.00665 D9 3.13446 -0.00001 -0.00098 0.00086 -0.00012 3.13435 D10 0.00569 0.00000 0.00177 -0.00197 -0.00020 0.00549 D11 -3.13478 0.00007 -0.00229 0.00357 0.00127 -3.13351 D12 -0.00229 0.00008 0.00229 -0.00121 0.00108 -0.00122 D13 3.13157 0.00005 0.00047 -0.00045 0.00000 3.13157 D14 0.00625 -0.00009 -0.00122 -0.00006 -0.00128 0.00498 D15 -3.13581 -0.00003 -0.00057 0.00034 -0.00023 -3.13604 D16 -0.00231 -0.00005 -0.00267 0.00211 -0.00056 -0.00287 D17 3.13822 -0.00011 0.00119 -0.00315 -0.00196 3.13626 D18 -3.13516 -0.00001 -0.00062 0.00127 0.00064 -3.13452 D19 0.00537 -0.00007 0.00323 -0.00399 -0.00076 0.00461 D20 -0.83305 0.00001 0.00750 0.00014 0.00764 -0.82541 D21 -2.98641 0.00015 0.00907 -0.00035 0.00871 -2.97770 D22 1.22276 -0.00006 0.00963 -0.00169 0.00794 1.23070 D23 2.29901 -0.00003 0.00526 0.00106 0.00632 2.30533 D24 0.14565 0.00010 0.00683 0.00057 0.00740 0.15305 D25 -1.92837 -0.00011 0.00740 -0.00078 0.00662 -1.92175 D26 -0.00366 -0.00007 -0.00207 0.00147 -0.00060 -0.00426 D27 -3.13430 -0.00005 -0.00022 -0.00033 -0.00055 -3.13486 D28 -0.00333 -0.00001 0.00017 -0.00023 -0.00006 -0.00339 D29 -3.13801 0.00001 0.00130 -0.00091 0.00040 -3.13762 D30 1.19887 -0.00011 0.00372 -0.00278 0.00094 1.19981 D31 -1.31044 0.00011 0.00604 -0.00123 0.00480 -1.30564 D32 -2.61224 0.00007 0.00720 -0.00270 0.00451 -2.60772 D33 -2.97493 -0.00022 0.00185 -0.00202 -0.00018 -2.97511 D34 0.79894 -0.00000 0.00417 -0.00048 0.00368 0.80262 D35 -0.50285 -0.00005 0.00533 -0.00195 0.00340 -0.49946 D36 -0.87470 -0.00005 0.00109 -0.00029 0.00080 -0.87390 D37 2.89917 0.00017 0.00341 0.00126 0.00466 2.90384 D38 1.59738 0.00012 0.00458 -0.00021 0.00438 1.60175 D39 -0.04006 0.00026 -0.00015 0.00251 0.00236 -0.03770 D40 -2.56537 0.00024 0.00020 0.00148 0.00168 -2.56369 D41 2.46112 -0.00005 -0.00198 0.00045 -0.00153 2.45960 D42 -0.06419 -0.00007 -0.00164 -0.00058 -0.00220 -0.06639 D43 0.07395 -0.00002 -0.00216 0.00196 -0.00021 0.07375 D44 2.66424 0.00004 0.00018 0.00241 0.00259 2.66683 D45 -2.39234 -0.00005 -0.00669 0.00358 -0.00311 -2.39545 D46 0.19795 -0.00000 -0.00435 0.00403 -0.00031 0.19764 D47 -2.89560 0.00015 0.00279 0.00029 0.00309 -2.89251 D48 0.25939 0.00016 0.00213 0.00156 0.00369 0.26309 D49 -0.29996 0.00001 0.00147 0.00189 0.00337 -0.29659 D50 2.85503 0.00002 0.00082 0.00316 0.00397 2.85900 D51 2.26931 0.00004 0.00363 0.00087 0.00451 2.27382 D52 -0.85889 0.00005 0.00297 0.00215 0.00512 -0.85377 D53 0.10030 -0.00001 -0.00363 -0.00119 -0.00482 0.09548 D54 3.09389 -0.00000 -0.00039 -0.00162 -0.00201 3.09188 D55 -2.45399 0.00003 -0.00341 -0.00148 -0.00488 -2.45887 D56 0.53960 0.00004 -0.00017 -0.00191 -0.00207 0.53754 D57 1.27138 -0.00007 -0.00560 -0.00044 -0.00603 1.26535 D58 -2.01821 -0.00006 -0.00236 -0.00087 -0.00322 -2.02143 D59 -0.19485 -0.00007 -0.00035 -0.00225 -0.00260 -0.19745 D60 -2.55182 -0.00003 0.00072 -0.00087 -0.00015 -2.55197 D61 2.32001 0.00010 0.00219 -0.00311 -0.00092 2.31909 D62 -0.03695 0.00015 0.00326 -0.00174 0.00152 -0.03543 D63 3.13634 0.00002 0.00076 -0.00035 0.00039 3.13673 D64 -0.20393 0.00005 0.00095 -0.00131 -0.00037 -0.20430 D65 -0.01876 0.00000 0.00142 -0.00163 -0.00022 -0.01898 D66 2.92416 0.00004 0.00161 -0.00259 -0.00098 2.92318 D67 -2.82682 0.00009 -0.00335 0.00001 -0.00336 -2.83018 D68 0.52191 -0.00002 -0.00604 0.00001 -0.00604 0.51587 D69 0.50937 0.00004 -0.00341 0.00085 -0.00259 0.50678 D70 -2.42508 -0.00007 -0.00610 0.00085 -0.00527 -2.43035 D71 -0.27151 -0.00005 0.00455 -0.00086 0.00367 -0.26784 D72 2.64726 0.00006 0.00755 -0.00087 0.00665 2.65390 D73 2.72456 -0.00000 0.00079 0.00111 0.00190 2.72646 D74 -0.26303 0.00003 -0.00251 0.00139 -0.00111 -0.26415 D75 -0.13660 0.00010 0.00686 -0.00019 0.00668 -0.12992 D76 2.99271 0.00008 0.00478 0.00183 0.00662 2.99933 D77 1.18127 0.00003 0.00722 -0.00028 0.00694 1.18822 D78 -1.97261 0.00001 0.00515 0.00174 0.00689 -1.96572 D79 -2.74916 0.00002 0.00509 -0.00116 0.00392 -2.74524 D80 0.38014 0.00000 0.00301 0.00086 0.00387 0.38401 D81 0.00874 0.00008 0.00180 -0.00111 0.00069 0.00943 D82 -3.14035 0.00007 0.00057 -0.00038 0.00019 -3.14017 D83 -3.12770 0.00001 0.00023 0.00007 0.00029 -3.12741 D84 0.00639 -0.00001 -0.00100 0.00080 -0.00021 0.00618 D85 -3.01616 -0.00002 -0.00100 0.00016 -0.00084 -3.01700 D86 0.12599 -0.00001 -0.00102 0.00032 -0.00070 0.12529 D87 0.13325 0.00000 0.00029 -0.00060 -0.00031 0.13294 D88 -3.00779 0.00001 0.00026 -0.00044 -0.00017 -3.00796 D89 -3.13351 0.00000 0.00015 -0.00008 0.00006 -3.13344 D90 0.01690 0.00000 0.00001 0.00011 0.00012 0.01702 D91 0.00754 -0.00001 0.00017 -0.00025 -0.00008 0.00746 D92 -3.12524 -0.00001 0.00004 -0.00006 -0.00002 -3.12526 D93 3.13517 -0.00001 -0.00014 0.00003 -0.00012 3.13506 D94 -0.00495 -0.00001 0.00000 -0.00010 -0.00009 -0.00504 D95 -0.00588 0.00000 -0.00017 0.00019 0.00002 -0.00586 D96 3.13718 0.00000 -0.00002 0.00007 0.00005 3.13723 D97 -0.00397 0.00001 -0.00007 0.00013 0.00006 -0.00390 D98 -3.14113 0.00000 -0.00012 0.00019 0.00007 -3.14106 D99 3.12894 0.00000 0.00006 -0.00006 0.00001 3.12895 D100 -0.00822 0.00000 0.00002 -0.00001 0.00001 -0.00821 D101 -0.00133 -0.00000 -0.00003 0.00004 0.00001 -0.00132 D102 -3.14038 -0.00000 -0.00007 -0.00005 -0.00012 -3.14051 D103 3.13585 0.00000 0.00001 -0.00001 0.00001 3.13585 D104 -0.00320 -0.00000 -0.00003 -0.00010 -0.00013 -0.00333 D105 0.00296 -0.00000 0.00003 -0.00010 -0.00007 0.00290 D106 -3.13992 -0.00000 0.00011 -0.00013 -0.00003 -3.13994 D107 -3.14117 0.00000 0.00008 -0.00001 0.00007 -3.14111 D108 -0.00087 0.00000 0.00015 -0.00004 0.00011 -0.00076 D109 0.00069 0.00000 0.00007 -0.00002 0.00005 0.00074 D110 3.14080 0.00000 -0.00008 0.00010 0.00002 3.14082 D111 -3.13961 0.00000 -0.00001 0.00002 0.00001 -3.13960 D112 0.00050 0.00000 -0.00015 0.00014 -0.00002 0.00048 Item Value Threshold Converged? Maximum Force 0.000821 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.053635 0.000006 NO RMS Displacement 0.009954 0.000004 NO Predicted change in Energy=-2.169057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606370 5.317555 7.277427 2 9 0 -1.125668 7.947389 3.851522 3 9 0 3.873792 9.616598 3.843160 4 8 0 3.105481 5.626994 4.900011 5 1 0 3.259855 5.383208 3.966450 6 7 0 5.292414 7.431498 0.957435 7 7 0 4.372376 6.035485 2.466258 8 7 0 4.963664 7.076927 3.088793 9 7 0 2.046540 7.546035 8.474081 10 7 0 -0.361821 9.404874 15.456329 11 6 0 4.592640 6.294060 1.189789 12 6 0 5.503613 7.898008 2.177301 13 6 0 4.934033 7.176491 4.540530 14 6 0 3.530610 6.929628 5.057529 15 6 0 2.414401 8.008184 4.914822 16 6 0 1.054330 7.519282 4.581475 17 6 0 0.107536 8.378837 4.161550 18 6 0 0.340902 9.809716 4.279512 19 6 0 1.630065 10.187574 4.217070 20 6 0 2.655505 9.348356 4.354448 21 6 0 3.061149 7.583141 6.288648 22 6 0 2.277105 6.925099 7.354368 23 6 0 0.976793 5.536637 8.856397 24 6 0 1.309862 6.771291 9.342971 25 6 0 0.949774 7.319508 10.664373 26 6 0 0.332051 6.522849 11.637969 27 6 0 -0.010082 7.052175 12.872321 28 6 0 0.269485 8.395844 13.149049 29 6 0 0.891365 9.201198 12.188909 30 6 0 1.227424 8.660755 10.956326 31 6 0 -0.082168 8.949841 14.428704 32 1 0 4.235319 5.639857 0.407897 33 1 0 6.026897 8.804288 2.445451 34 1 0 0.825148 6.466564 4.691175 35 1 0 -0.482709 10.445571 4.598243 36 1 0 3.688117 8.375900 6.684205 37 1 0 0.401170 4.753123 9.326821 38 1 0 0.121501 5.477879 11.439009 39 1 0 -0.487269 6.432010 13.622393 40 1 0 1.106390 10.240421 12.410198 41 1 0 1.708673 9.275217 10.204890 42 1 0 5.312201 8.156666 4.820168 43 1 0 5.580166 6.403467 4.965023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110468 0.000000 3 F 5.951232 5.270762 0.000000 4 O 2.827577 4.938237 4.198116 0.000000 5 H 3.701472 5.081441 4.279452 0.977138 0.000000 6 N 7.615640 7.059295 3.887744 4.856214 4.169047 7 N 5.595851 5.983545 3.868955 2.773993 1.978318 8 N 5.649023 6.198340 2.864754 2.972484 2.557719 9 N 2.567460 5.620680 5.391800 4.192618 5.144773 10 N 9.352774 11.720891 12.363290 11.735860 12.700695 11 C 6.850599 6.520535 4.312352 4.052453 3.211824 12 C 6.917985 6.837603 2.895679 4.280384 3.815720 13 C 4.692503 6.147275 2.750374 2.423586 2.519584 14 C 3.351034 4.916423 2.968547 1.379277 1.911852 15 C 3.670735 3.696808 2.421834 2.479491 2.916281 16 C 3.524275 2.338482 3.590711 2.808815 3.131359 17 C 4.618078 1.342779 3.977199 4.135896 4.353042 18 C 5.546929 2.408789 3.564970 5.052038 5.311522 19 C 5.751820 3.570171 2.345236 4.841709 5.079464 20 C 5.088403 4.063608 1.348182 3.787961 4.029662 21 C 2.868265 4.858158 3.282643 2.399331 3.204963 22 C 1.743561 4.989376 4.703419 2.897439 3.849833 23 C 1.713917 5.939768 7.083166 4.493603 5.398842 24 C 2.543175 6.121358 6.702046 4.926820 5.885255 25 C 3.988776 7.149590 7.768876 6.382753 7.344923 26 C 4.700102 8.048790 9.103531 7.341291 8.289936 27 C 6.076567 9.133496 10.158075 8.677304 9.632885 28 C 6.763066 9.412309 10.053896 9.151832 10.116245 29 C 6.302108 8.669053 8.872370 8.414587 9.369931 30 C 4.985468 7.518257 7.649446 7.029207 7.983198 31 C 8.196671 10.675700 11.320244 10.582929 11.547672 32 H 7.362451 6.776683 5.267466 4.632039 3.698742 33 H 7.419323 7.339652 2.692452 4.965353 4.655506 34 H 2.935853 2.589120 4.464983 2.438936 2.761645 35 H 6.151327 2.685499 4.498494 6.015385 6.327200 36 H 3.746873 5.601807 3.105695 3.328558 4.065194 37 H 2.443584 6.520235 8.110673 5.260569 6.107590 38 H 4.421460 8.076130 9.428977 7.189219 8.105392 39 H 6.773768 9.908272 11.171117 9.467621 10.410483 40 H 7.129511 9.137342 9.024511 9.037863 9.976312 41 H 4.923779 7.082507 6.728736 6.588046 7.514788 42 H 5.275591 6.513696 2.270455 3.357861 3.554297 43 H 4.724137 6.970781 3.807165 2.594457 2.724320 6 7 8 9 10 6 N 0.000000 7 N 2.252081 0.000000 8 N 2.185517 1.349731 0.000000 9 N 8.188331 6.617039 6.142556 0.000000 10 N 15.687017 14.230507 13.665140 7.616251 0.000000 11 C 1.355521 1.320891 2.087285 7.817351 15.419404 12 C 1.322992 2.198223 1.340349 7.191986 14.594744 13 C 3.609991 2.433096 1.455449 4.893567 12.335575 14 C 4.490723 2.867533 2.439520 3.775612 11.375979 15 C 4.927112 3.704142 3.271141 3.607939 10.990064 16 C 5.576981 4.205380 4.207929 4.017160 11.127596 17 C 6.168206 5.153074 5.140793 4.801169 11.350995 18 C 6.419469 5.812529 5.500534 5.062397 11.206202 19 C 5.624409 5.274984 4.697022 5.027258 11.441205 20 C 4.708220 4.181868 3.476905 4.537683 11.504747 21 C 5.781294 4.327264 3.756978 2.409756 9.953985 22 C 7.090082 5.392141 5.043389 1.300953 8.874401 23 C 9.198298 7.253462 7.178641 2.308290 7.766225 24 C 9.306653 7.563701 7.249718 1.377640 6.863194 25 C 10.634646 8.976190 8.576687 2.459998 5.388124 26 C 11.811209 10.034044 9.738956 3.741200 4.833983 27 C 13.047024 11.336919 10.975253 4.880380 3.512265 28 C 13.221014 11.684478 11.179606 5.073010 2.596195 29 C 12.192090 10.801347 10.193539 4.227759 3.505424 30 C 10.863380 9.426771 8.852461 2.841671 4.830056 31 C 14.583092 13.093377 12.552362 6.477623 1.158134 32 H 2.151608 2.100513 3.127756 8.572490 16.179133 33 H 2.153650 3.225545 2.127940 7.332858 14.507217 34 H 5.901557 4.209383 4.479675 4.119154 11.221903 35 H 7.462718 6.896816 6.579451 5.461367 10.908514 36 H 6.021756 4.872046 4.030054 2.566536 9.716530 37 H 10.057065 8.030083 8.070278 3.351830 7.732517 38 H 11.849825 9.944402 9.784151 4.095589 5.638594 39 H 13.957251 12.175086 11.877934 5.845200 3.495279 40 H 12.513138 11.279631 10.572362 4.861751 3.483202 41 H 10.087513 8.802136 8.128117 2.469803 5.646359 42 H 3.930263 3.305083 2.070018 4.938470 12.119425 43 H 4.147337 2.799641 2.086591 5.109351 12.425102 11 12 13 14 15 11 C 0.000000 12 C 2.092296 0.000000 13 C 3.481767 2.535716 0.000000 14 C 4.060945 3.623011 1.515857 0.000000 15 C 4.643148 4.129091 2.679618 1.558708 0.000000 16 C 5.052163 5.071450 3.895032 2.589649 1.483219 17 C 5.770080 5.769410 4.988420 3.823666 2.454879 18 C 6.323252 5.893005 5.300835 4.367432 2.819315 19 C 5.753324 4.940359 4.481902 3.864279 2.419046 20 C 4.805860 3.867196 3.153302 2.666529 1.472485 21 C 5.477733 4.792488 2.594026 1.470757 1.576813 22 C 6.615282 6.177291 3.878162 2.616632 2.672696 23 C 8.510284 8.407050 6.080755 4.784747 4.869422 24 C 8.802202 8.378774 6.030111 4.829265 4.728468 25 C 10.202439 9.648963 7.307271 6.184611 5.973000 26 C 11.285808 10.869239 8.484052 7.327923 7.193268 27 C 12.579402 12.062326 9.689090 8.580355 8.373401 28 C 12.889184 12.166477 9.866682 8.846322 8.517830 29 C 11.963759 11.099703 8.884835 7.936134 7.526968 30 C 10.597697 9.794838 7.556747 6.564851 6.191489 31 C 14.289013 13.505709 11.228669 10.244625 9.880967 32 H 1.080284 3.136655 4.464090 4.876392 5.407133 33 H 3.151987 1.080312 2.869395 4.070472 4.447662 34 H 5.146209 5.500603 4.172484 2.769147 2.225384 35 H 7.389979 6.941692 6.327030 5.355327 3.799253 36 H 5.944816 4.882273 2.754311 2.182335 2.210946 37 H 9.281928 9.329568 7.023399 5.723410 5.840740 38 H 11.211769 10.981958 8.581070 7.379221 7.363752 39 H 13.431090 13.001152 10.603066 9.473535 9.312669 40 H 12.394567 11.381329 9.272011 8.420209 7.929340 41 H 9.923539 8.985570 6.847815 5.942774 5.485275 42 H 4.143275 2.662384 1.087176 2.176241 2.903145 43 H 3.903789 3.164001 1.093275 2.118037 3.549607 16 17 18 19 20 16 C 0.000000 17 C 1.345953 0.000000 18 C 2.417902 1.454576 0.000000 19 C 2.753914 2.364891 1.344849 0.000000 20 C 2.441477 2.733006 2.361325 1.332173 0.000000 21 C 2.635496 3.725790 4.048952 3.622500 2.649841 22 C 3.088231 4.124860 4.639465 4.572203 3.874903 23 C 4.712946 5.556555 6.293763 6.601616 6.133092 24 C 4.826658 5.556700 5.984106 6.168336 5.773852 25 C 6.087075 6.642157 6.880284 7.089168 6.844040 26 C 7.163008 7.706617 8.059186 8.377637 8.150559 27 C 8.371935 8.812003 9.031256 9.350624 9.215853 28 C 8.647986 8.988974 8.981805 9.210956 9.162170 29 C 7.792846 8.107352 7.951847 8.066525 8.031974 30 C 6.478553 6.892214 6.832707 6.921767 6.789477 31 C 10.015290 10.284770 10.194335 10.427904 10.447214 32 H 5.574018 6.215345 6.895187 6.479111 5.641280 33 H 5.562396 6.177770 6.058482 4.938040 3.912361 34 H 1.082947 2.110037 3.403032 3.836481 3.430498 35 H 3.305440 2.193281 1.088226 2.162330 3.333422 36 H 3.477370 4.379996 4.363740 3.688427 2.727586 37 H 5.531416 6.317598 7.144795 7.559960 7.136012 38 H 7.215489 7.834359 8.370864 8.752908 8.461251 39 H 9.235632 9.677370 9.969163 10.346374 10.211606 40 H 8.288318 8.514893 8.177991 8.210016 8.251705 41 H 5.927417 6.315782 6.104638 6.057439 5.927015 42 H 4.311925 5.250874 5.266755 4.248110 2.948738 43 H 4.677109 5.873444 6.286681 5.521069 4.195095 21 22 23 24 25 21 C 0.000000 22 C 1.477668 0.000000 23 C 3.889223 2.423785 0.000000 24 C 3.613170 2.216700 1.368233 0.000000 25 C 4.865632 3.587966 2.539318 1.475231 0.000000 26 C 6.098151 4.721683 3.020836 2.506962 1.401478 27 C 7.284171 5.974544 4.404364 3.778553 2.422360 28 C 7.451106 6.306501 5.205978 4.267058 2.791936 29 C 6.491468 5.520298 4.953982 3.765494 2.422474 30 C 5.129427 4.133816 3.772617 2.485918 1.400454 31 C 8.832260 7.727352 6.619816 5.705130 4.230021 32 H 6.303828 7.330750 9.055705 9.469635 10.900060 33 H 5.005698 6.456760 8.790979 8.599957 9.774068 34 H 2.966204 3.067741 4.270461 4.686898 6.035076 35 H 4.859002 5.254190 6.660305 6.263073 6.972962 36 H 1.085367 2.131876 4.486771 3.911509 4.945323 37 H 4.931023 3.482411 1.080062 2.213365 2.945564 38 H 6.292844 4.839977 2.721188 2.734684 2.162799 39 H 8.228013 6.868264 5.065559 4.653842 3.406264 40 H 6.953819 6.158193 5.896768 4.635099 3.406488 41 H 4.475407 3.737867 4.041171 2.677984 2.147521 42 H 2.748199 4.141344 6.476995 6.196267 7.340731 43 H 3.080432 4.109901 6.089765 6.126763 7.400152 26 27 28 29 30 26 C 0.000000 27 C 1.385952 0.000000 28 C 2.407361 1.400065 0.000000 29 C 2.791043 2.428571 1.398999 0.000000 30 C 2.415983 2.791055 2.407459 1.387182 0.000000 31 C 3.721567 2.455332 1.438085 2.455123 3.722366 32 H 11.921816 13.243109 13.625720 12.753721 11.377285 33 H 11.051634 12.175164 12.160658 11.021170 9.771925 34 H 6.964501 8.244495 8.692900 7.981142 6.650445 35 H 8.099958 8.955382 8.825160 7.813753 6.821681 36 H 6.263926 7.329509 7.313115 6.229342 4.938337 37 H 2.911721 4.245626 5.281684 5.311988 4.313650 38 H 1.084380 2.133098 3.385359 3.875326 3.403932 39 H 2.148831 1.083938 2.157169 3.409386 3.874970 40 H 3.875084 3.409542 2.156101 1.084061 2.150287 41 H 3.394751 3.874431 3.393026 2.147044 1.083429 42 H 8.599632 9.715131 9.739427 8.656395 7.388636 43 H 8.490300 9.705517 9.957469 9.055202 7.741927 31 32 33 34 35 31 C 0.000000 32 H 15.039272 0.000000 33 H 13.451401 4.168332 0.000000 34 H 10.090062 5.537073 6.129145 0.000000 35 H 9.951663 7.931814 7.050056 4.189466 0.000000 36 H 8.632596 6.868580 4.860086 3.976723 5.102016 37 H 6.623841 9.748548 9.768008 4.960328 7.452829 38 H 4.586314 11.774344 11.261562 6.856084 8.475796 39 H 2.674643 14.055364 13.152417 9.027198 9.876435 40 H 2.674441 13.229157 11.205804 8.596767 7.974582 41 H 4.599302 10.750854 8.892566 6.250617 6.132404 42 H 11.047728 5.192508 2.563100 4.796533 6.234527 43 H 11.318450 4.812391 3.508810 4.763316 7.295998 36 37 38 39 40 36 H 0.000000 37 H 5.559852 0.000000 38 H 6.612673 2.250517 0.000000 39 H 8.327726 4.696800 2.459295 0.000000 40 H 6.552003 6.333639 4.959337 4.302692 0.000000 41 H 4.137898 4.788518 4.296737 4.958358 2.481480 42 H 2.482004 7.484133 8.827703 10.681173 8.924093 43 H 3.228921 6.969284 8.518582 10.571880 9.495658 41 42 43 41 H 0.000000 42 H 6.575090 0.000000 43 H 7.119805 1.779465 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267512 0.0637587 0.0618437 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.6526450324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-53857.chk" B after Tr= 0.011446 -0.006866 0.005576 Rot= 1.000000 0.000157 0.000047 -0.000309 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2398 2004. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2864 556. Error on total polarization charges = 0.01021 SCF Done: E(RM062X) = -1754.22406031 A.U. after 11 cycles NFock= 11 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 0.000156370 0.000102240 0.000029107 2 9 0.000548088 0.000274295 0.000070948 3 9 0.000593958 0.000041386 -0.000112161 4 8 0.000016573 0.000037345 0.000479128 5 1 0.000008074 -0.000085688 -0.000621778 6 7 -0.000165778 -0.000262994 0.001077263 7 7 -0.000085237 -0.000108474 -0.000331694 8 7 -0.000020232 0.000435616 0.000824249 9 7 0.000074761 -0.000210493 -0.000360856 10 7 -0.000065098 -0.000391795 -0.000097987 11 6 -0.000109894 -0.000167744 -0.000525197 12 6 0.000303507 0.000247741 -0.000739367 13 6 0.000318511 -0.000175906 -0.000252528 14 6 -0.000335414 0.000256118 0.000184139 15 6 -0.000145447 -0.000005296 -0.000118247 16 6 0.000463556 -0.000122001 0.000090000 17 6 -0.000974383 -0.000079668 -0.000212881 18 6 0.000356668 -0.000366873 0.000143407 19 6 0.000093862 0.000120746 -0.000187970 20 6 -0.000693352 -0.000008540 0.000214724 21 6 0.000122443 -0.000079732 -0.000126395 22 6 -0.000020009 0.000323433 0.000149537 23 6 -0.000072547 -0.000055274 -0.000018994 24 6 -0.000119752 -0.000107040 0.000135695 25 6 -0.000038051 -0.000296906 -0.000005045 26 6 -0.000046824 0.000164271 0.000215029 27 6 0.000156958 -0.000156333 -0.000478900 28 6 -0.000196743 -0.000135090 0.000395896 29 6 0.000050522 -0.000312512 -0.000328735 30 6 0.000006572 0.000410293 0.000252299 31 6 0.000207906 0.000698024 -0.000041094 32 1 -0.000015125 -0.000052160 -0.000050842 33 1 -0.000047554 0.000097617 -0.000006551 34 1 -0.000063070 -0.000010909 0.000108243 35 1 -0.000119146 0.000031267 0.000002795 36 1 0.000016189 0.000007453 0.000064139 37 1 -0.000063035 0.000023644 0.000136039 38 1 -0.000006879 -0.000086742 -0.000069455 39 1 -0.000031119 -0.000001783 0.000080241 40 1 -0.000007681 0.000082909 0.000074076 41 1 0.000005436 -0.000052933 -0.000040640 42 1 -0.000016345 0.000046374 -0.000006801 43 1 -0.000041238 -0.000067884 0.000007164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077263 RMS 0.000272044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739650 RMS 0.000141942 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= -1.40D-05 DEPred=-2.17D-05 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 5.6743D-01 1.1752D-01 Trust test= 6.46D-01 RLast= 3.92D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.01031 0.01064 0.01103 0.01159 Eigenvalues --- 0.01435 0.01540 0.01574 0.01637 0.01662 Eigenvalues --- 0.01767 0.01787 0.01832 0.01924 0.02045 Eigenvalues --- 0.02091 0.02100 0.02105 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02274 0.02334 0.02381 0.02458 0.02498 Eigenvalues --- 0.02539 0.02569 0.02576 0.02684 0.02908 Eigenvalues --- 0.03153 0.04525 0.04970 0.05502 0.06027 Eigenvalues --- 0.07181 0.09190 0.09290 0.11299 0.12712 Eigenvalues --- 0.13085 0.15729 0.15907 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16056 Eigenvalues --- 0.16149 0.17829 0.18042 0.20423 0.20878 Eigenvalues --- 0.22010 0.22736 0.22928 0.23220 0.23421 Eigenvalues --- 0.23659 0.23926 0.24246 0.24495 0.24643 Eigenvalues --- 0.24882 0.24981 0.24995 0.25000 0.26014 Eigenvalues --- 0.29201 0.29732 0.30381 0.31201 0.31987 Eigenvalues --- 0.33047 0.33377 0.33833 0.34384 0.34901 Eigenvalues --- 0.35001 0.35076 0.35133 0.35225 0.35258 Eigenvalues --- 0.35359 0.35437 0.35465 0.35550 0.35630 Eigenvalues --- 0.35913 0.35936 0.36028 0.39725 0.40779 Eigenvalues --- 0.41844 0.42005 0.42501 0.45724 0.46117 Eigenvalues --- 0.46716 0.47742 0.47926 0.48629 0.49004 Eigenvalues --- 0.50015 0.51043 0.51430 0.52993 0.54449 Eigenvalues --- 0.54817 0.56662 0.57849 0.58541 0.61847 Eigenvalues --- 0.62868 0.65539 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.82503233D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78374 0.47472 0.22439 -0.29607 -0.23298 RFO-DIIS coefs: 0.04620 Iteration 1 RMS(Cart)= 0.00572770 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29485 -0.00000 -0.00027 0.00003 -0.00024 3.29461 R2 3.23883 0.00008 -0.00007 0.00027 0.00020 3.23903 R3 2.53748 -0.00061 0.00060 -0.00097 -0.00036 2.53712 R4 2.54769 0.00059 -0.00045 0.00092 0.00047 2.54817 R5 1.84652 0.00062 -0.00014 0.00107 0.00093 1.84746 R6 2.60646 0.00006 -0.00058 0.00028 -0.00031 2.60615 R7 2.56156 -0.00016 -0.00020 -0.00023 -0.00042 2.56114 R8 2.50009 -0.00040 -0.00000 -0.00044 -0.00045 2.49965 R9 2.55062 0.00058 -0.00105 0.00132 0.00028 2.55090 R10 2.49612 -0.00005 0.00026 -0.00015 0.00011 2.49623 R11 2.53289 0.00028 -0.00008 0.00034 0.00026 2.53316 R12 2.75040 -0.00027 0.00056 -0.00101 -0.00045 2.74995 R13 2.45844 -0.00031 0.00020 -0.00044 -0.00024 2.45821 R14 2.60336 0.00019 -0.00062 0.00037 -0.00025 2.60312 R15 2.18856 -0.00022 0.00001 -0.00017 -0.00016 2.18840 R16 2.04144 0.00007 -0.00015 0.00028 0.00013 2.04157 R17 2.04149 0.00006 -0.00005 0.00019 0.00014 2.04164 R18 2.86456 0.00011 -0.00026 0.00013 -0.00013 2.86442 R19 2.05446 0.00003 0.00013 -0.00007 0.00007 2.05453 R20 2.06599 0.00003 0.00018 0.00012 0.00030 2.06629 R21 2.94553 -0.00020 0.00135 -0.00087 0.00047 2.94601 R22 2.77933 -0.00001 -0.00036 0.00014 -0.00023 2.77910 R23 2.80288 -0.00015 -0.00052 0.00001 -0.00051 2.80237 R24 2.78259 -0.00005 -0.00133 0.00089 -0.00043 2.78216 R25 2.97975 -0.00001 0.00095 0.00009 0.00105 2.98079 R26 2.54348 0.00023 -0.00008 0.00025 0.00017 2.54365 R27 2.04647 0.00004 -0.00011 0.00017 0.00006 2.04653 R28 2.74875 -0.00011 -0.00062 -0.00013 -0.00076 2.74799 R29 2.54140 0.00002 0.00087 -0.00045 0.00042 2.54182 R30 2.05645 0.00011 -0.00004 0.00024 0.00020 2.05664 R31 2.51744 -0.00014 0.00099 -0.00059 0.00041 2.51785 R32 2.79239 0.00001 -0.00017 0.00012 -0.00005 2.79234 R33 2.05105 0.00004 0.00002 0.00014 0.00016 2.05120 R34 2.58558 -0.00010 0.00015 -0.00020 -0.00005 2.58554 R35 2.04102 0.00008 -0.00011 0.00021 0.00011 2.04113 R36 2.78778 -0.00007 0.00010 -0.00020 -0.00010 2.78768 R37 2.64841 -0.00008 -0.00008 -0.00017 -0.00025 2.64816 R38 2.64647 0.00020 -0.00051 0.00032 -0.00019 2.64628 R39 2.61907 -0.00021 0.00035 -0.00040 -0.00004 2.61903 R40 2.04918 0.00010 -0.00005 0.00026 0.00021 2.04939 R41 2.64574 0.00015 -0.00031 0.00020 -0.00011 2.64563 R42 2.04835 0.00007 -0.00007 0.00019 0.00012 2.04846 R43 2.64372 0.00001 -0.00017 0.00006 -0.00011 2.64361 R44 2.71759 -0.00004 0.00029 -0.00004 0.00026 2.71784 R45 2.62139 -0.00024 0.00044 -0.00041 0.00003 2.62143 R46 2.04858 0.00010 -0.00011 0.00024 0.00012 2.04870 R47 2.04738 0.00000 0.00009 0.00003 0.00012 2.04750 A1 1.55360 0.00013 -0.00075 0.00060 -0.00015 1.55345 A2 1.87134 -0.00006 -0.00093 0.00063 -0.00030 1.87104 A3 1.79286 0.00069 -0.00236 0.00308 0.00072 1.79358 A4 1.79427 0.00019 -0.00128 0.00153 0.00025 1.79452 A5 1.91292 -0.00019 0.00010 -0.00033 -0.00023 1.91270 A6 2.09892 -0.00010 0.00096 -0.00091 0.00005 2.09898 A7 2.27130 0.00030 -0.00107 0.00124 0.00017 2.27147 A8 1.94894 0.00014 -0.00039 0.00058 0.00019 1.94913 A9 1.99983 -0.00042 0.00217 -0.00266 -0.00049 1.99935 A10 2.15897 0.00021 -0.00124 0.00134 0.00011 2.15908 A11 2.12438 0.00020 -0.00093 0.00131 0.00038 2.12476 A12 1.92486 -0.00027 0.00136 -0.00162 -0.00026 1.92461 A13 2.21681 0.00012 -0.00098 0.00079 -0.00019 2.21662 A14 2.14151 0.00015 -0.00039 0.00082 0.00044 2.14195 A15 1.92613 -0.00027 0.00144 -0.00231 -0.00088 1.92525 A16 1.88720 0.00008 -0.00133 0.00114 -0.00018 1.88702 A17 1.90380 0.00010 0.00066 -0.00031 0.00035 1.90415 A18 1.96183 0.00007 -0.00111 0.00091 -0.00020 1.96163 A19 1.87507 0.00003 0.00052 -0.00009 0.00043 1.87550 A20 1.90925 -0.00000 -0.00012 0.00063 0.00051 1.90976 A21 1.98255 -0.00007 0.00091 -0.00142 -0.00052 1.98203 A22 2.00680 -0.00001 0.00171 -0.00183 -0.00013 2.00668 A23 2.00078 0.00005 -0.00107 0.00205 0.00098 2.00176 A24 2.11657 0.00001 -0.00260 0.00194 -0.00066 2.11592 A25 2.10441 0.00003 0.00045 0.00002 0.00047 2.10488 A26 2.03661 -0.00007 0.00043 -0.00108 -0.00065 2.03596 A27 2.15001 -0.00007 -0.00095 0.00057 -0.00038 2.14963 A28 1.94402 0.00013 0.00055 0.00025 0.00080 1.94482 A29 2.07495 -0.00006 0.00034 -0.00047 -0.00012 2.07483 A30 2.10569 -0.00004 -0.00039 0.00042 0.00003 2.10572 A31 2.09977 -0.00006 -0.00074 0.00025 -0.00051 2.09926 A32 2.08485 0.00005 0.00055 -0.00006 0.00049 2.08534 A33 2.09848 0.00001 0.00020 -0.00020 0.00001 2.09849 A34 2.10933 0.00020 -0.00090 0.00091 0.00003 2.10935 A35 2.07390 -0.00002 -0.00022 0.00002 -0.00019 2.07370 A36 2.08295 -0.00017 0.00098 -0.00085 0.00012 2.08307 A37 2.01132 0.00025 0.00146 0.00031 0.00177 2.01310 A38 2.06816 -0.00017 -0.00054 -0.00022 -0.00075 2.06742 A39 2.18331 -0.00007 -0.00098 0.00027 -0.00070 2.18261 A40 2.16047 -0.00019 -0.00256 0.00045 -0.00212 2.15835 A41 2.06392 -0.00017 -0.00107 0.00053 -0.00054 2.06337 A42 2.13074 0.00013 -0.00047 -0.00011 -0.00059 2.13015 A43 2.07895 0.00005 0.00181 -0.00052 0.00127 2.08022 A44 2.18364 0.00001 0.00012 0.00010 0.00022 2.18386 A45 2.03222 0.00004 0.00010 0.00042 0.00052 2.03274 A46 2.13032 0.00001 -0.00014 -0.00019 -0.00033 2.13000 A47 1.93647 0.00005 -0.00121 0.00065 -0.00056 1.93591 A48 1.94865 -0.00003 0.00037 -0.00044 -0.00007 1.94857 A49 1.99310 -0.00012 0.00077 -0.00070 0.00007 1.99317 A50 2.19306 -0.00003 -0.00018 0.00034 0.00016 2.19322 A51 2.09697 0.00015 -0.00060 0.00036 -0.00023 2.09674 A52 1.93216 -0.00015 0.00063 -0.00055 0.00008 1.93223 A53 2.09937 0.00021 -0.00086 0.00107 0.00020 2.09957 A54 2.25165 -0.00006 0.00023 -0.00051 -0.00028 2.25137 A55 1.99692 0.00001 -0.00026 0.00006 -0.00020 1.99672 A56 2.07885 -0.00000 -0.00012 -0.00001 -0.00013 2.07872 A57 2.20738 -0.00000 0.00038 -0.00005 0.00033 2.20771 A58 2.11601 0.00001 0.00028 0.00004 0.00033 2.11633 A59 2.08776 -0.00004 -0.00008 -0.00010 -0.00018 2.08758 A60 2.07942 0.00002 -0.00020 0.00005 -0.00015 2.07927 A61 2.10646 -0.00003 0.00011 -0.00002 0.00009 2.10655 A62 2.10123 -0.00004 -0.00002 -0.00028 -0.00030 2.10093 A63 2.07547 0.00007 -0.00009 0.00030 0.00021 2.07567 A64 2.08665 0.00008 0.00003 0.00027 0.00030 2.08695 A65 2.10187 0.00001 0.00002 0.00021 0.00023 2.10210 A66 2.09466 -0.00009 -0.00006 -0.00048 -0.00054 2.09412 A67 2.10086 -0.00011 -0.00012 -0.00048 -0.00060 2.10026 A68 2.09066 0.00019 0.00016 0.00018 0.00033 2.09100 A69 2.09166 -0.00008 -0.00004 0.00030 0.00026 2.09192 A70 2.08659 0.00008 0.00001 0.00044 0.00045 2.08704 A71 2.09431 -0.00010 0.00001 -0.00056 -0.00055 2.09376 A72 2.10228 0.00002 -0.00002 0.00012 0.00010 2.10238 A73 2.10637 -0.00005 0.00017 -0.00026 -0.00010 2.10627 A74 2.07904 -0.00004 -0.00006 -0.00031 -0.00037 2.07867 A75 2.09778 0.00009 -0.00011 0.00057 0.00047 2.09824 A76 3.15023 -0.00074 -0.00306 -0.00398 -0.00704 3.14318 A77 3.14141 0.00001 0.00009 -0.00001 0.00008 3.14148 D1 0.00810 0.00004 0.00046 0.00022 0.00068 0.00878 D2 3.13799 0.00002 -0.00024 0.00076 0.00053 3.13852 D3 -0.00951 -0.00004 -0.00032 -0.00034 -0.00066 -0.01017 D4 3.12781 -0.00001 -0.00041 0.00004 -0.00036 3.12745 D5 -0.89144 -0.00003 -0.00208 -0.00058 -0.00267 -0.89411 D6 1.65553 -0.00012 -0.00301 -0.00181 -0.00483 1.65070 D7 2.87525 -0.00005 -0.00265 -0.00148 -0.00413 2.87112 D8 -0.00665 -0.00001 -0.00064 0.00092 0.00028 -0.00637 D9 3.13435 0.00001 -0.00056 0.00062 0.00006 3.13441 D10 0.00549 0.00002 0.00114 -0.00109 0.00005 0.00553 D11 -3.13351 0.00005 -0.00009 0.00167 0.00157 -3.13194 D12 -0.00122 0.00001 0.00083 -0.00034 0.00048 -0.00073 D13 3.13157 0.00003 0.00001 0.00029 0.00030 3.13187 D14 0.00498 -0.00000 -0.00010 -0.00038 -0.00048 0.00449 D15 -3.13604 -0.00002 -0.00018 -0.00008 -0.00026 -3.13630 D16 -0.00287 -0.00002 -0.00130 0.00096 -0.00034 -0.00322 D17 3.13626 -0.00005 -0.00014 -0.00166 -0.00179 3.13447 D18 -3.13452 -0.00003 -0.00038 0.00025 -0.00013 -3.13465 D19 0.00461 -0.00006 0.00078 -0.00236 -0.00158 0.00303 D20 -0.82541 -0.00000 0.00348 -0.00086 0.00262 -0.82279 D21 -2.97770 0.00003 0.00482 -0.00127 0.00354 -2.97415 D22 1.23070 -0.00007 0.00535 -0.00251 0.00284 1.23354 D23 2.30533 0.00001 0.00247 -0.00008 0.00239 2.30772 D24 0.15305 0.00005 0.00381 -0.00050 0.00331 0.15636 D25 -1.92175 -0.00005 0.00435 -0.00174 0.00261 -1.91913 D26 -0.00426 -0.00003 -0.00047 -0.00003 -0.00050 -0.00476 D27 -3.13486 -0.00001 0.00019 -0.00054 -0.00036 -3.13521 D28 -0.00339 -0.00000 0.00021 -0.00024 -0.00003 -0.00342 D29 -3.13762 -0.00000 0.00070 -0.00056 0.00014 -3.13748 D30 1.19981 -0.00003 0.00429 -0.00221 0.00208 1.20189 D31 -1.30564 0.00008 0.00357 0.00063 0.00419 -1.30145 D32 -2.60772 0.00000 0.00430 -0.00050 0.00381 -2.60392 D33 -2.97511 -0.00007 0.00285 -0.00175 0.00110 -2.97401 D34 0.80262 0.00004 0.00213 0.00109 0.00321 0.80584 D35 -0.49946 -0.00004 0.00287 -0.00005 0.00283 -0.49663 D36 -0.87390 -0.00001 0.00237 -0.00048 0.00189 -0.87200 D37 2.90384 0.00010 0.00165 0.00236 0.00400 2.90784 D38 1.60175 0.00002 0.00239 0.00122 0.00362 1.60537 D39 -0.03770 0.00010 -0.00192 0.00316 0.00123 -0.03647 D40 -2.56369 0.00007 -0.00220 0.00357 0.00138 -2.56231 D41 2.45960 -0.00002 -0.00148 0.00045 -0.00104 2.45856 D42 -0.06639 -0.00006 -0.00175 0.00086 -0.00089 -0.06728 D43 0.07375 -0.00002 -0.00248 0.00242 -0.00006 0.07369 D44 2.66683 0.00001 -0.00114 0.00247 0.00134 2.66817 D45 -2.39545 -0.00001 -0.00321 0.00194 -0.00127 -2.39672 D46 0.19764 0.00002 -0.00186 0.00199 0.00013 0.19776 D47 -2.89251 0.00006 0.00163 0.00092 0.00256 -2.88995 D48 0.26309 0.00007 0.00148 0.00175 0.00323 0.26631 D49 -0.29659 0.00003 0.00136 0.00073 0.00209 -0.29450 D50 2.85900 0.00004 0.00120 0.00156 0.00276 2.86177 D51 2.27382 0.00006 0.00202 0.00123 0.00326 2.27708 D52 -0.85377 0.00008 0.00187 0.00206 0.00393 -0.84984 D53 0.09548 -0.00005 -0.00205 -0.00128 -0.00333 0.09215 D54 3.09188 -0.00003 -0.00027 -0.00206 -0.00233 3.08956 D55 -2.45887 -0.00003 -0.00231 -0.00046 -0.00277 -2.46164 D56 0.53754 -0.00001 -0.00053 -0.00125 -0.00176 0.53577 D57 1.26535 -0.00006 -0.00327 -0.00064 -0.00391 1.26144 D58 -2.02143 -0.00004 -0.00149 -0.00142 -0.00290 -2.02433 D59 -0.19745 -0.00002 -0.00022 -0.00104 -0.00126 -0.19871 D60 -2.55197 -0.00004 0.00088 -0.00093 -0.00005 -2.55202 D61 2.31909 0.00007 0.00085 -0.00059 0.00026 2.31935 D62 -0.03543 0.00006 0.00195 -0.00047 0.00147 -0.03396 D63 3.13673 -0.00001 0.00136 -0.00137 -0.00003 3.13670 D64 -0.20430 0.00002 0.00052 -0.00086 -0.00035 -0.20465 D65 -0.01898 -0.00003 0.00152 -0.00221 -0.00070 -0.01967 D66 2.92318 0.00001 0.00068 -0.00169 -0.00102 2.92217 D67 -2.83018 0.00009 -0.00339 0.00210 -0.00131 -2.83149 D68 0.51587 -0.00000 -0.00305 0.00022 -0.00283 0.51304 D69 0.50678 0.00003 -0.00249 0.00149 -0.00102 0.50576 D70 -2.43035 -0.00006 -0.00214 -0.00039 -0.00254 -2.43290 D71 -0.26784 -0.00008 0.00327 -0.00209 0.00117 -0.26667 D72 2.65390 0.00001 0.00299 -0.00014 0.00283 2.65674 D73 2.72646 0.00004 0.00020 0.00119 0.00140 2.72786 D74 -0.26415 0.00005 -0.00161 0.00195 0.00034 -0.26380 D75 -0.12992 0.00008 0.00377 0.00015 0.00392 -0.12600 D76 2.99933 0.00006 0.00304 0.00072 0.00376 3.00309 D77 1.18822 -0.00001 0.00427 -0.00043 0.00383 1.19205 D78 -1.96572 -0.00003 0.00354 0.00013 0.00367 -1.96205 D79 -2.74524 0.00004 0.00255 -0.00012 0.00243 -2.74281 D80 0.38401 0.00002 0.00182 0.00045 0.00227 0.38628 D81 0.00943 0.00003 0.00014 0.00040 0.00054 0.00998 D82 -3.14017 0.00003 -0.00039 0.00075 0.00036 -3.13981 D83 -3.12741 0.00000 0.00024 -0.00003 0.00021 -3.12720 D84 0.00618 0.00000 -0.00029 0.00032 0.00003 0.00620 D85 -3.01700 -0.00001 -0.00038 -0.00016 -0.00054 -3.01754 D86 0.12529 -0.00000 -0.00048 0.00009 -0.00039 0.12490 D87 0.13294 -0.00001 0.00018 -0.00053 -0.00035 0.13259 D88 -3.00796 -0.00000 0.00007 -0.00027 -0.00020 -3.00816 D89 -3.13344 0.00000 -0.00003 0.00005 0.00002 -3.13342 D90 0.01702 -0.00000 0.00008 -0.00001 0.00007 0.01709 D91 0.00746 -0.00000 0.00007 -0.00020 -0.00013 0.00733 D92 -3.12526 -0.00001 0.00018 -0.00026 -0.00008 -3.12534 D93 3.13506 -0.00000 0.00001 -0.00008 -0.00007 3.13499 D94 -0.00504 -0.00000 0.00007 -0.00017 -0.00010 -0.00514 D95 -0.00586 0.00000 -0.00010 0.00017 0.00008 -0.00578 D96 3.13723 0.00000 -0.00003 0.00008 0.00005 3.13728 D97 -0.00390 0.00000 -0.00004 0.00013 0.00009 -0.00381 D98 -3.14106 0.00000 0.00005 0.00003 0.00008 -3.14099 D99 3.12895 0.00001 -0.00015 0.00019 0.00004 3.12898 D100 -0.00821 0.00000 -0.00006 0.00008 0.00003 -0.00819 D101 -0.00132 -0.00000 0.00004 -0.00004 -0.00000 -0.00132 D102 -3.14051 -0.00000 -0.00002 -0.00007 -0.00009 -3.14059 D103 3.13585 0.00000 -0.00006 0.00007 0.00001 3.13587 D104 -0.00333 0.00000 -0.00011 0.00004 -0.00007 -0.00340 D105 0.00290 0.00000 -0.00006 0.00001 -0.00005 0.00285 D106 -3.13994 -0.00000 0.00003 -0.00009 -0.00005 -3.14000 D107 -3.14111 0.00000 -0.00000 0.00004 0.00004 -3.14107 D108 -0.00076 -0.00000 0.00009 -0.00006 0.00003 -0.00073 D109 0.00074 -0.00000 0.00009 -0.00008 0.00001 0.00075 D110 3.14082 0.00000 0.00003 0.00001 0.00004 3.14086 D111 -3.13960 0.00000 -0.00000 0.00002 0.00002 -3.13958 D112 0.00048 0.00000 -0.00007 0.00011 0.00004 0.00052 Item Value Threshold Converged? Maximum Force 0.000740 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.030687 0.000006 NO RMS Displacement 0.005727 0.000004 NO Predicted change in Energy=-1.108437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613250 5.312467 7.281359 2 9 0 -1.121915 7.946033 3.852955 3 9 0 3.879092 9.613658 3.849261 4 8 0 3.107329 5.624287 4.899282 5 1 0 3.257887 5.383429 3.963823 6 7 0 5.284485 7.439671 0.956970 7 7 0 4.363195 6.042166 2.462909 8 7 0 4.960668 7.078871 3.087757 9 7 0 2.048742 7.543265 8.475071 10 7 0 -0.371475 9.405410 15.453728 11 6 0 4.581042 6.304226 1.186678 12 6 0 5.501172 7.901198 2.177513 13 6 0 4.935665 7.173069 4.539699 14 6 0 3.533092 6.926293 5.058836 15 6 0 2.417212 8.005715 4.917370 16 6 0 1.057255 7.516938 4.584564 17 6 0 0.111407 8.376733 4.162720 18 6 0 0.345722 9.807223 4.278571 19 6 0 1.634862 10.186228 4.217837 20 6 0 2.659187 9.345681 4.357481 21 6 0 3.065155 7.579079 6.290775 22 6 0 2.281184 6.921121 7.356564 23 6 0 0.981102 5.533403 8.859158 24 6 0 1.312192 6.769095 9.344375 25 6 0 0.950175 7.319152 10.664424 26 6 0 0.331904 6.524051 11.638758 27 6 0 -0.011950 7.055394 12.871738 28 6 0 0.266184 8.399668 13.146674 29 6 0 0.888533 9.203341 12.185518 30 6 0 1.226465 8.661036 10.954248 31 6 0 -0.087378 8.955887 14.424991 32 1 0 4.219080 5.654366 0.403206 33 1 0 6.027715 8.805327 2.446846 34 1 0 0.826832 6.464707 4.696618 35 1 0 -0.478828 10.443904 4.593557 36 1 0 3.692188 8.371890 6.686354 37 1 0 0.405729 4.750039 9.330267 38 1 0 0.122343 5.478490 11.441251 39 1 0 -0.489567 6.436436 13.622624 40 1 0 1.102439 10.243166 12.405377 41 1 0 1.708173 9.274216 10.201970 42 1 0 5.315372 8.152042 4.821587 43 1 0 5.582084 6.397628 4.959734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115736 0.000000 3 F 5.950931 5.271722 0.000000 4 O 2.829097 4.936782 4.196814 0.000000 5 H 3.703500 5.075618 4.277132 0.977632 0.000000 6 N 7.615829 7.048765 3.881584 4.855662 4.168501 7 N 5.595723 5.970207 3.861591 2.772677 1.976963 8 N 5.649043 6.191552 2.859168 2.971920 2.557632 9 N 2.567306 5.619541 5.388397 4.193965 5.145705 10 N 9.353017 11.716265 12.360192 11.738623 12.703012 11 C 6.851023 6.506019 4.305162 4.051862 3.211097 12 C 6.918577 6.831866 2.891091 4.280518 3.816070 13 C 4.692226 6.145191 2.747641 2.422982 2.519799 14 C 3.351095 4.915599 2.967274 1.379113 1.911864 15 C 3.672654 3.696209 2.421452 2.479474 2.914167 16 C 3.527255 2.338410 3.591610 2.807842 3.127293 17 C 4.622896 1.342587 3.977900 4.134492 4.347386 18 C 5.552134 2.408140 3.564614 5.050614 5.305631 19 C 5.756664 3.570915 2.345261 4.841883 5.075984 20 C 5.090173 4.063286 1.348431 3.787236 4.026519 21 C 2.868243 4.858928 3.280700 2.399842 3.205110 22 C 1.743433 4.990672 4.701515 2.898711 3.850862 23 C 1.714023 5.941846 7.081376 4.495522 5.400976 24 C 2.543312 6.120928 6.699014 4.928686 5.886946 25 C 3.988932 7.147213 7.764648 6.384570 7.346469 26 C 4.700714 8.047009 9.099696 7.343915 8.292588 27 C 6.077122 9.130373 10.153326 8.679748 9.635261 28 C 6.763676 9.407753 10.048322 9.153923 10.117941 29 C 6.301975 8.663391 8.865945 8.415575 9.370263 30 C 4.985241 7.513619 7.643609 7.030085 7.983446 31 C 8.197446 10.670427 11.314222 10.585123 11.549428 32 H 7.363168 6.758605 5.259932 4.631588 3.698013 33 H 7.420248 7.337080 2.690120 4.966096 4.656453 34 H 2.937175 2.589153 4.466564 2.438861 2.759742 35 H 6.158954 2.683544 4.498305 6.015205 6.322026 36 H 3.746476 5.602240 3.102582 3.329416 4.065918 37 H 2.443861 6.522961 8.109282 5.262753 6.110213 38 H 4.422111 8.075840 9.426086 7.192270 8.108798 39 H 6.774717 9.905816 11.166851 9.470688 10.413677 40 H 7.129396 9.130635 9.017384 9.038533 9.976113 41 H 4.922848 7.076967 6.721980 6.587724 7.513608 42 H 5.274408 6.513014 2.268180 3.357237 3.554465 43 H 4.724315 6.968940 3.804758 2.593477 2.724395 6 7 8 9 10 6 N 0.000000 7 N 2.251589 0.000000 8 N 2.185243 1.349877 0.000000 9 N 8.185512 6.614837 6.141508 0.000000 10 N 15.684706 14.229894 13.666080 7.617525 0.000000 11 C 1.355298 1.320947 2.087653 7.814629 15.417311 12 C 1.322756 2.198282 1.340489 7.190732 14.594811 13 C 3.609529 2.433048 1.455209 4.894744 12.339575 14 C 4.489570 2.865238 2.438525 3.775528 11.377409 15 C 4.922034 3.696857 3.267367 3.606503 10.988665 16 C 5.570895 4.195904 4.203447 4.014944 11.124132 17 C 6.157568 5.139772 5.133743 4.800448 11.348049 18 C 6.405443 5.797617 5.491782 5.063239 11.205354 19 C 5.612180 5.262777 4.689747 5.027981 11.440293 20 C 4.699844 4.172081 3.470943 4.536066 11.502833 21 C 5.778783 4.324300 3.755330 2.409466 9.955180 22 C 7.088266 5.390286 5.042542 1.300826 8.875379 23 C 9.197692 7.253233 7.178752 2.308012 7.765967 24 C 9.304694 7.562513 7.249317 1.377510 6.863606 25 C 10.631812 8.974644 8.575994 2.459745 5.388568 26 C 11.809615 10.033928 9.739245 3.741022 4.832283 27 C 13.044600 11.336324 10.975143 4.880077 3.509772 28 C 13.217179 11.682728 11.178752 5.072950 2.596271 29 C 12.186682 10.797936 10.191413 4.227216 3.508511 30 C 10.858398 9.423395 8.850378 2.841104 4.832476 31 C 14.578868 13.091553 12.551447 6.477658 1.158051 32 H 2.151524 2.100842 3.128256 8.569324 16.175962 33 H 2.153401 3.225825 2.128380 7.332429 14.508228 34 H 5.899677 4.204028 4.478195 4.114980 11.216019 35 H 7.447546 6.881870 6.571072 5.465205 10.910239 36 H 6.019159 4.869841 4.028751 2.566524 9.718455 37 H 10.057260 8.030674 8.070926 3.351561 7.731319 38 H 11.849645 9.945510 9.785268 4.095428 5.636002 39 H 13.955821 12.175549 11.878603 5.845117 3.490227 40 H 12.506603 11.275353 10.569614 4.861303 3.488080 41 H 10.080951 8.797065 8.124671 2.468676 5.650054 42 H 3.929846 3.304781 2.069704 4.938566 12.122441 43 H 4.146871 2.801103 2.086755 5.114155 12.434449 11 12 13 14 15 11 C 0.000000 12 C 2.092537 0.000000 13 C 3.481867 2.535724 0.000000 14 C 4.059406 3.622955 1.515788 0.000000 15 C 4.636301 4.126566 2.679280 1.558959 0.000000 16 C 5.043151 5.068525 3.893883 2.589124 1.482951 17 C 5.755844 5.763397 4.986420 3.822921 2.454361 18 C 6.306245 5.884389 5.298541 4.366680 2.818610 19 C 5.739150 4.932812 4.480851 3.864936 2.419929 20 C 4.795620 3.862082 3.152111 2.666280 1.472256 21 C 5.474941 4.791332 2.594209 1.470635 1.577368 22 C 6.613426 6.176685 3.878721 2.616649 2.672923 23 C 8.510035 8.407251 6.081513 4.784897 4.869541 24 C 8.800540 8.378133 6.031390 4.829384 4.727438 25 C 10.200046 9.647695 7.308743 6.184530 5.970946 26 C 11.284923 10.868902 8.486016 7.328354 7.191724 27 C 12.577777 12.061358 9.691007 8.580526 8.371136 28 C 12.886054 12.164542 9.868567 8.846279 8.514903 29 C 11.958845 11.096494 8.885934 7.935252 7.523107 30 C 10.593071 9.791912 7.557688 6.563973 6.187990 31 C 14.285601 13.503517 11.230690 10.244604 9.877786 32 H 1.080353 3.136906 4.464363 4.874759 5.399375 33 H 3.152204 1.080388 2.869995 4.071412 4.447313 34 H 5.141937 5.500804 4.172399 2.769135 2.225477 35 H 7.371976 6.932750 6.325978 5.355891 3.799561 36 H 5.942368 4.880945 2.755274 2.182630 2.211097 37 H 9.282606 9.330339 7.024310 5.723775 5.841160 38 H 11.212409 10.982630 8.583186 7.380011 7.363037 39 H 13.430612 13.000964 10.605437 9.474187 9.310932 40 H 12.388509 11.377297 9.272972 8.419108 7.924965 41 H 9.917142 8.981310 6.847834 5.940951 5.480769 42 H 4.143215 2.662437 1.087211 2.176067 2.903432 43 H 3.904711 3.163546 1.093432 2.118413 3.550232 16 17 18 19 20 16 C 0.000000 17 C 1.346042 0.000000 18 C 2.417709 1.454176 0.000000 19 C 2.755581 2.366057 1.345071 0.000000 20 C 2.441731 2.732759 2.360374 1.332389 0.000000 21 C 2.635655 3.726861 4.050790 3.624918 2.650154 22 C 3.088200 4.126424 4.642159 4.574961 3.875032 23 C 4.712999 5.558545 6.296905 6.604396 6.133068 24 C 4.824941 5.556611 5.985537 6.169466 5.772547 25 C 6.084019 6.640344 6.880042 7.088541 6.841423 26 C 7.160559 7.705336 8.059266 8.377309 8.148303 27 C 8.368601 8.809549 9.030117 9.349017 9.212652 28 C 8.643768 8.985317 8.979465 9.208106 9.158128 29 C 7.787613 8.102623 7.948530 8.062693 8.027057 30 C 6.473829 6.888326 6.830381 6.918976 6.785187 31 C 10.010732 10.280523 10.191280 10.424291 10.442716 32 H 5.563279 6.198242 6.875142 6.462768 5.629865 33 H 5.561946 6.174999 6.053433 4.933604 3.910178 34 H 1.082978 2.110147 3.402741 3.838211 3.431115 35 H 3.305565 2.192531 1.088330 2.162232 3.333011 36 H 3.477259 4.380724 4.365367 3.690256 2.727455 37 H 5.531899 6.320053 7.148310 7.563059 7.136287 38 H 7.214117 7.834344 8.372086 8.753755 8.459937 39 H 9.232913 9.675521 9.968513 10.345249 10.208880 40 H 8.282480 8.509237 8.173594 8.205031 8.246064 41 H 5.921737 6.310918 6.101395 6.053676 5.921789 42 H 4.311739 5.250318 5.266109 4.248362 2.948811 43 H 4.676289 5.872000 6.285602 5.521273 4.194884 21 22 23 24 25 21 C 0.000000 22 C 1.477642 0.000000 23 C 3.889043 2.423585 0.000000 24 C 3.612952 2.216630 1.368207 0.000000 25 C 4.865132 3.587750 2.539457 1.475178 0.000000 26 C 6.097923 4.721710 3.021426 2.507031 1.401346 27 C 7.283673 5.974415 4.404930 3.778573 2.422290 28 C 7.450568 6.306481 5.206667 4.267362 2.792297 29 C 6.490293 5.519674 4.953956 3.765254 2.422333 30 C 5.128293 4.133166 3.772491 2.485655 1.400353 31 C 8.831734 7.727420 6.620690 5.705569 4.230518 32 H 6.300757 7.328663 9.055510 9.467689 10.897241 33 H 5.005620 6.456938 8.791560 8.599901 9.773367 34 H 2.965341 3.065741 4.268239 4.682934 6.029926 35 H 4.862878 5.259455 6.666315 6.267555 6.975784 36 H 1.085450 2.131864 4.486432 3.911318 4.944890 37 H 4.930976 3.482302 1.080119 2.213246 2.945630 38 H 6.292855 4.840087 2.721707 2.734646 2.162591 39 H 8.227861 6.868442 5.066453 4.654075 3.406317 40 H 6.952551 6.157592 5.896801 4.634965 3.406459 41 H 4.473515 3.736540 4.040477 2.677294 2.147254 42 H 2.747777 4.140963 6.476508 6.196258 7.340804 43 H 3.082601 4.112758 6.092735 6.131479 7.405894 26 27 28 29 30 26 C 0.000000 27 C 1.385930 0.000000 28 C 2.407503 1.400008 0.000000 29 C 2.790587 2.428054 1.398939 0.000000 30 C 2.415678 2.790794 2.407735 1.387198 0.000000 31 C 3.721924 2.455638 1.438221 2.455377 3.722792 32 H 11.920744 13.241178 13.621970 12.747967 11.371908 33 H 11.051593 12.174489 12.159199 11.018681 9.769785 34 H 6.960014 8.239239 8.686878 7.974180 6.643907 35 H 8.102925 8.957023 8.825517 7.813229 6.822392 36 H 6.263571 7.328901 7.312593 6.228370 4.937440 37 H 2.912336 4.246308 5.282445 5.312010 4.313562 38 H 1.084492 2.133296 3.385622 3.874983 3.403654 39 H 2.149004 1.084000 2.156842 3.408841 3.874771 40 H 3.874693 3.408995 2.155766 1.084126 2.150417 41 H 3.394390 3.874230 3.393442 2.147393 1.083491 42 H 8.599950 9.715346 9.739749 8.656190 7.388353 43 H 8.496454 9.712141 9.964584 9.061644 7.747814 31 32 33 34 35 31 C 0.000000 32 H 15.035162 0.000000 33 H 13.449646 4.168475 0.000000 34 H 10.083799 5.531491 6.130999 0.000000 35 H 9.951107 7.910061 7.044742 4.189197 0.000000 36 H 8.632072 6.865894 4.859627 3.975759 5.105919 37 H 6.624841 9.749455 9.769010 4.958640 7.459152 38 H 4.586826 11.775085 11.262352 6.852664 8.479838 39 H 2.674543 14.054751 13.152362 9.022600 9.878460 40 H 2.674246 13.222052 11.202592 8.589394 7.972781 41 H 4.599918 10.743545 8.889333 6.243317 6.132328 42 H 11.048133 5.192527 2.563904 4.796843 6.235173 43 H 11.326013 4.813748 3.508590 4.762998 7.296648 36 37 38 39 40 36 H 0.000000 37 H 5.559576 0.000000 38 H 6.612458 2.251045 0.000000 39 H 8.327359 4.697853 2.459773 0.000000 40 H 6.551008 6.333731 4.959059 4.302019 0.000000 41 H 4.136431 4.787943 4.296302 4.958219 2.482092 42 H 2.482019 7.483743 8.828102 10.681708 8.923872 43 H 3.232744 6.972141 8.524297 10.578852 9.502262 41 42 43 41 H 0.000000 42 H 6.574168 0.000000 43 H 7.124814 1.779941 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3271795 0.0637785 0.0618657 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.0966023185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.007526 -0.003522 0.002115 Rot= 1.000000 0.000056 0.000043 -0.000197 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 3.44D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2780 1330. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2853 2701. Error on total polarization charges = 0.01021 SCF Done: E(RM062X) = -1754.22406988 A.U. after 10 cycles NFock= 10 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 0.000052457 0.000102686 0.000020163 2 9 0.000410419 0.000214217 0.000035259 3 9 0.000409053 0.000108946 -0.000009894 4 8 -0.000033889 -0.000159600 0.000265306 5 1 -0.000025806 0.000036785 -0.000232694 6 7 -0.000043015 -0.000112103 0.000668824 7 7 0.000013301 -0.000154729 -0.000284009 8 7 0.000008380 0.000358221 0.000458511 9 7 0.000096835 -0.000058679 -0.000306578 10 7 -0.000010168 -0.000066439 -0.000010969 11 6 -0.000167787 -0.000182978 -0.000316346 12 6 0.000225602 0.000203906 -0.000534388 13 6 0.000357054 -0.000101151 -0.000162248 14 6 -0.000247145 0.000300360 0.000177219 15 6 -0.000104443 -0.000091608 -0.000003253 16 6 0.000423142 -0.000010841 0.000094741 17 6 -0.000808064 -0.000123075 -0.000200542 18 6 0.000174351 -0.000142921 0.000171494 19 6 0.000145203 -0.000021510 -0.000227718 20 6 -0.000562649 0.000029343 0.000170130 21 6 0.000086106 -0.000090592 -0.000220567 22 6 0.000029543 0.000328898 0.000059641 23 6 -0.000064066 -0.000169036 0.000037324 24 6 -0.000147599 -0.000152351 0.000100294 25 6 -0.000045133 -0.000255658 -0.000026707 26 6 -0.000083324 0.000001364 0.000217328 27 6 0.000044175 -0.000248563 -0.000261167 28 6 -0.000059185 0.000150330 0.000236691 29 6 0.000101242 -0.000136447 -0.000318404 30 6 0.000036336 0.000483316 0.000242643 31 6 0.000069204 0.000039975 -0.000146982 32 1 -0.000011827 -0.000029740 0.000007434 33 1 -0.000026714 0.000005220 0.000017158 34 1 -0.000027193 0.000010135 0.000102334 35 1 -0.000090150 -0.000000949 0.000013267 36 1 0.000032653 -0.000061757 0.000010923 37 1 -0.000029396 0.000030850 0.000103982 38 1 -0.000010317 -0.000019522 -0.000018903 39 1 -0.000016289 -0.000022391 0.000022625 40 1 0.000006353 0.000053748 0.000020664 41 1 -0.000017975 -0.000035326 0.000026645 42 1 0.000032557 -0.000024541 0.000010196 43 1 -0.000121830 0.000014205 -0.000009426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808064 RMS 0.000196856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453302 RMS 0.000103342 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.58D-06 DEPred=-1.11D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.6743D-01 6.6581D-02 Trust test= 8.64D-01 RLast= 2.22D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.01018 0.01056 0.01103 0.01143 Eigenvalues --- 0.01438 0.01574 0.01575 0.01649 0.01666 Eigenvalues --- 0.01768 0.01787 0.01850 0.01915 0.02048 Eigenvalues --- 0.02091 0.02100 0.02121 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02309 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02540 0.02562 0.02581 0.02785 0.02901 Eigenvalues --- 0.03409 0.04633 0.05341 0.05767 0.06704 Eigenvalues --- 0.07909 0.09176 0.09249 0.11224 0.12731 Eigenvalues --- 0.13600 0.15560 0.15756 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16062 Eigenvalues --- 0.16273 0.17878 0.18034 0.20434 0.20963 Eigenvalues --- 0.21932 0.22326 0.22921 0.23232 0.23245 Eigenvalues --- 0.23769 0.24078 0.24253 0.24495 0.24704 Eigenvalues --- 0.24876 0.24961 0.25000 0.25912 0.26469 Eigenvalues --- 0.29291 0.29842 0.30390 0.31157 0.32227 Eigenvalues --- 0.33169 0.33402 0.33737 0.34567 0.34897 Eigenvalues --- 0.35016 0.35084 0.35126 0.35211 0.35305 Eigenvalues --- 0.35362 0.35418 0.35441 0.35610 0.35627 Eigenvalues --- 0.35919 0.35946 0.36036 0.40044 0.41212 Eigenvalues --- 0.41883 0.42480 0.43961 0.45654 0.46268 Eigenvalues --- 0.46766 0.46938 0.47921 0.48681 0.49116 Eigenvalues --- 0.49700 0.50939 0.51919 0.52733 0.54275 Eigenvalues --- 0.54765 0.56792 0.57276 0.58543 0.61602 Eigenvalues --- 0.62843 0.64577 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.51339563D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66498 -0.32585 -0.15488 -0.17849 -0.04982 RFO-DIIS coefs: -0.04554 0.08959 Iteration 1 RMS(Cart)= 0.00601788 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29461 0.00005 -0.00043 0.00022 -0.00021 3.29440 R2 3.23903 0.00003 0.00037 -0.00015 0.00022 3.23925 R3 2.53712 -0.00045 -0.00055 -0.00012 -0.00067 2.53646 R4 2.54817 0.00040 0.00063 0.00015 0.00078 2.54894 R5 1.84746 0.00021 0.00171 -0.00068 0.00103 1.84848 R6 2.60615 0.00013 -0.00066 0.00041 -0.00025 2.60590 R7 2.56114 -0.00001 -0.00092 0.00047 -0.00045 2.56069 R8 2.49965 -0.00024 -0.00104 0.00042 -0.00062 2.49903 R9 2.55090 0.00043 -0.00010 0.00066 0.00056 2.55146 R10 2.49623 -0.00009 0.00034 -0.00029 0.00005 2.49628 R11 2.53316 0.00021 0.00061 -0.00015 0.00046 2.53361 R12 2.74995 -0.00003 -0.00063 0.00042 -0.00021 2.74973 R13 2.45821 -0.00019 -0.00038 0.00004 -0.00034 2.45786 R14 2.60312 0.00030 -0.00090 0.00098 0.00008 2.60319 R15 2.18840 -0.00003 -0.00030 0.00016 -0.00014 2.18826 R16 2.04157 0.00002 0.00015 -0.00005 0.00010 2.04168 R17 2.04164 -0.00001 0.00023 -0.00013 0.00009 2.04173 R18 2.86442 0.00029 -0.00035 0.00091 0.00056 2.86498 R19 2.05453 -0.00001 0.00020 -0.00017 0.00003 2.05456 R20 2.06629 -0.00008 0.00071 -0.00059 0.00011 2.06640 R21 2.94601 -0.00000 0.00113 -0.00025 0.00087 2.94688 R22 2.77910 -0.00012 -0.00015 -0.00059 -0.00075 2.77835 R23 2.80237 -0.00014 -0.00058 -0.00031 -0.00089 2.80148 R24 2.78216 0.00001 -0.00057 -0.00012 -0.00069 2.78147 R25 2.98079 -0.00013 0.00158 -0.00043 0.00116 2.98195 R26 2.54365 0.00023 0.00012 0.00030 0.00042 2.54407 R27 2.04653 0.00001 0.00007 -0.00003 0.00003 2.04657 R28 2.74799 -0.00005 -0.00111 0.00006 -0.00105 2.74694 R29 2.54182 0.00007 0.00051 0.00023 0.00074 2.54256 R30 2.05664 0.00007 0.00026 0.00004 0.00030 2.05695 R31 2.51785 -0.00012 0.00058 -0.00002 0.00056 2.51841 R32 2.79234 -0.00000 -0.00017 0.00008 -0.00010 2.79224 R33 2.05120 -0.00002 0.00034 -0.00025 0.00009 2.05129 R34 2.58554 -0.00005 -0.00002 -0.00002 -0.00004 2.58550 R35 2.04113 0.00004 0.00012 0.00001 0.00014 2.04126 R36 2.78768 -0.00003 -0.00015 0.00004 -0.00011 2.78757 R37 2.64816 0.00005 -0.00055 0.00042 -0.00014 2.64802 R38 2.64628 0.00032 -0.00074 0.00095 0.00020 2.64649 R39 2.61903 -0.00023 0.00019 -0.00049 -0.00030 2.61873 R40 2.04939 0.00002 0.00038 -0.00018 0.00020 2.04959 R41 2.64563 0.00021 -0.00048 0.00062 0.00014 2.64577 R42 2.04846 0.00003 0.00019 -0.00004 0.00015 2.04861 R43 2.64361 0.00009 -0.00031 0.00033 0.00002 2.64363 R44 2.71784 -0.00016 0.00070 -0.00071 -0.00001 2.71783 R45 2.62143 -0.00029 0.00038 -0.00067 -0.00029 2.62114 R46 2.04870 0.00006 0.00016 0.00002 0.00019 2.04889 R47 2.04750 -0.00005 0.00030 -0.00028 0.00003 2.04753 A1 1.55345 0.00017 -0.00093 0.00109 0.00016 1.55361 A2 1.87104 -0.00012 -0.00086 -0.00012 -0.00098 1.87006 A3 1.79358 0.00044 -0.00035 0.00145 0.00110 1.79469 A4 1.79452 0.00015 -0.00049 0.00101 0.00052 1.79505 A5 1.91270 -0.00014 -0.00044 -0.00001 -0.00045 1.91225 A6 2.09898 -0.00013 0.00022 -0.00019 0.00003 2.09900 A7 2.27147 0.00027 0.00022 0.00022 0.00043 2.27190 A8 1.94913 0.00005 0.00012 0.00007 0.00019 1.94932 A9 1.99935 -0.00027 0.00072 -0.00155 -0.00083 1.99852 A10 2.15908 0.00017 -0.00076 0.00116 0.00040 2.15948 A11 2.12476 0.00011 0.00004 0.00038 0.00042 2.12518 A12 1.92461 -0.00017 0.00056 -0.00092 -0.00036 1.92425 A13 2.21662 0.00011 -0.00106 0.00100 -0.00006 2.21656 A14 2.14195 0.00006 0.00049 -0.00008 0.00041 2.14236 A15 1.92525 -0.00003 -0.00051 0.00020 -0.00031 1.92494 A16 1.88702 0.00003 -0.00051 0.00044 -0.00008 1.88694 A17 1.90415 0.00001 0.00016 0.00011 0.00027 1.90442 A18 1.96163 0.00005 -0.00072 0.00074 0.00002 1.96165 A19 1.87550 -0.00008 0.00079 -0.00107 -0.00028 1.87521 A20 1.90976 0.00001 0.00084 -0.00044 0.00040 1.91016 A21 1.98203 -0.00008 -0.00108 0.00050 -0.00058 1.98146 A22 2.00668 -0.00009 0.00108 -0.00109 -0.00001 2.00666 A23 2.00176 -0.00006 0.00083 -0.00081 0.00002 2.00178 A24 2.11592 0.00016 -0.00129 0.00086 -0.00043 2.11548 A25 2.10488 0.00013 0.00091 0.00018 0.00110 2.10598 A26 2.03596 -0.00010 -0.00092 -0.00032 -0.00123 2.03473 A27 2.14963 0.00008 -0.00026 0.00029 0.00002 2.14965 A28 1.94482 0.00004 0.00122 -0.00003 0.00118 1.94600 A29 2.07483 -0.00008 0.00011 -0.00023 -0.00011 2.07472 A30 2.10572 0.00004 -0.00062 0.00036 -0.00026 2.10546 A31 2.09926 0.00006 -0.00092 0.00064 -0.00029 2.09897 A32 2.08534 -0.00004 0.00094 -0.00058 0.00036 2.08571 A33 2.09849 -0.00002 -0.00003 -0.00006 -0.00009 2.09840 A34 2.10935 0.00019 -0.00035 0.00067 0.00033 2.10968 A35 2.07370 -0.00000 -0.00039 0.00014 -0.00024 2.07346 A36 2.08307 -0.00018 0.00048 -0.00059 -0.00011 2.08296 A37 2.01310 0.00012 0.00279 -0.00035 0.00244 2.01554 A38 2.06742 -0.00011 -0.00124 0.00002 -0.00121 2.06621 A39 2.18261 0.00000 -0.00148 0.00070 -0.00077 2.18185 A40 2.15835 -0.00004 -0.00322 0.00045 -0.00278 2.15558 A41 2.06337 -0.00004 -0.00079 -0.00005 -0.00083 2.06254 A42 2.13015 0.00003 -0.00097 0.00022 -0.00075 2.12940 A43 2.08022 0.00001 0.00201 -0.00002 0.00199 2.08221 A44 2.18386 -0.00012 0.00046 -0.00072 -0.00027 2.18359 A45 2.03274 0.00007 0.00106 -0.00065 0.00042 2.03315 A46 2.13000 -0.00014 -0.00010 -0.00072 -0.00082 2.12918 A47 1.93591 0.00010 -0.00136 0.00108 -0.00028 1.93562 A48 1.94857 0.00005 -0.00040 0.00078 0.00038 1.94895 A49 1.99317 -0.00011 0.00071 -0.00081 -0.00011 1.99307 A50 2.19322 -0.00014 0.00023 -0.00054 -0.00030 2.19291 A51 2.09674 0.00025 -0.00094 0.00134 0.00040 2.09714 A52 1.93223 -0.00017 0.00072 -0.00096 -0.00025 1.93199 A53 2.09957 0.00019 -0.00016 0.00081 0.00065 2.10022 A54 2.25137 -0.00003 -0.00056 0.00016 -0.00040 2.25097 A55 1.99672 0.00006 -0.00062 0.00062 0.00000 1.99672 A56 2.07872 0.00003 -0.00037 0.00029 -0.00008 2.07864 A57 2.20771 -0.00008 0.00100 -0.00091 0.00008 2.20780 A58 2.11633 -0.00007 0.00090 -0.00079 0.00011 2.11645 A59 2.08758 0.00001 -0.00040 0.00026 -0.00014 2.08744 A60 2.07927 0.00006 -0.00050 0.00053 0.00003 2.07930 A61 2.10655 -0.00004 0.00033 -0.00034 -0.00000 2.10655 A62 2.10093 0.00001 -0.00066 0.00043 -0.00023 2.10070 A63 2.07567 0.00003 0.00032 -0.00009 0.00023 2.07591 A64 2.08695 -0.00000 0.00063 -0.00040 0.00022 2.08718 A65 2.10210 -0.00000 0.00054 -0.00034 0.00021 2.10231 A66 2.09412 0.00000 -0.00117 0.00074 -0.00043 2.09369 A67 2.10026 0.00003 -0.00134 0.00093 -0.00041 2.09985 A68 2.09100 -0.00001 0.00058 -0.00045 0.00013 2.09113 A69 2.09192 -0.00002 0.00077 -0.00049 0.00028 2.09221 A70 2.08704 0.00000 0.00098 -0.00059 0.00038 2.08743 A71 2.09376 -0.00001 -0.00118 0.00070 -0.00048 2.09329 A72 2.10238 0.00001 0.00020 -0.00011 0.00009 2.10247 A73 2.10627 -0.00005 -0.00009 -0.00013 -0.00022 2.10605 A74 2.07867 0.00002 -0.00088 0.00062 -0.00026 2.07841 A75 2.09824 0.00004 0.00097 -0.00049 0.00048 2.09872 A76 3.14318 -0.00012 -0.00126 -0.00002 -0.00127 3.14191 A77 3.14148 0.00000 -0.00000 0.00010 0.00010 3.14158 D1 0.00878 -0.00001 0.00027 -0.00021 0.00006 0.00884 D2 3.13852 -0.00001 0.00043 -0.00110 -0.00067 3.13785 D3 -0.01017 0.00001 -0.00025 0.00034 0.00009 -0.01007 D4 3.12745 0.00001 -0.00053 0.00052 -0.00001 3.12744 D5 -0.89411 -0.00006 -0.00416 -0.00096 -0.00512 -0.89923 D6 1.65070 -0.00001 -0.00652 -0.00025 -0.00678 1.64392 D7 2.87112 -0.00009 -0.00543 -0.00087 -0.00630 2.86483 D8 -0.00637 -0.00003 0.00029 -0.00095 -0.00067 -0.00704 D9 3.13441 0.00001 -0.00008 0.00037 0.00030 3.13470 D10 0.00553 0.00001 0.00016 0.00018 0.00034 0.00587 D11 -3.13194 0.00001 0.00310 -0.00169 0.00141 -3.13053 D12 -0.00073 -0.00002 0.00066 -0.00111 -0.00045 -0.00118 D13 3.13187 0.00002 0.00010 0.00091 0.00101 3.13288 D14 0.00449 0.00003 -0.00059 0.00129 0.00070 0.00519 D15 -3.13630 -0.00001 -0.00023 -0.00001 -0.00024 -3.13654 D16 -0.00322 0.00001 -0.00053 0.00060 0.00007 -0.00315 D17 3.13447 0.00001 -0.00333 0.00238 -0.00095 3.13352 D18 -3.13465 -0.00004 0.00010 -0.00168 -0.00158 -3.13623 D19 0.00303 -0.00004 -0.00270 0.00010 -0.00260 0.00043 D20 -0.82279 0.00003 0.00455 -0.00185 0.00270 -0.82009 D21 -2.97415 -0.00004 0.00611 -0.00319 0.00292 -2.97123 D22 1.23354 -0.00007 0.00530 -0.00297 0.00233 1.23587 D23 2.30772 0.00008 0.00386 0.00064 0.00450 2.31222 D24 0.15636 0.00001 0.00542 -0.00069 0.00473 0.16109 D25 -1.91913 -0.00003 0.00461 -0.00048 0.00414 -1.91500 D26 -0.00476 0.00000 -0.00022 0.00003 -0.00019 -0.00496 D27 -3.13521 0.00001 -0.00038 0.00087 0.00050 -3.13472 D28 -0.00342 0.00000 0.00003 0.00025 0.00027 -0.00315 D29 -3.13748 -0.00001 0.00033 -0.00035 -0.00002 -3.13749 D30 1.20189 -0.00005 0.00247 -0.00037 0.00210 1.20399 D31 -1.30145 -0.00001 0.00411 -0.00039 0.00372 -1.29774 D32 -2.60392 -0.00010 0.00373 -0.00086 0.00287 -2.60105 D33 -2.97401 0.00001 0.00097 0.00083 0.00180 -2.97221 D34 0.80584 0.00005 0.00261 0.00081 0.00341 0.80925 D35 -0.49663 -0.00004 0.00222 0.00034 0.00257 -0.49406 D36 -0.87200 -0.00000 0.00210 0.00001 0.00212 -0.86989 D37 2.90784 0.00004 0.00374 -0.00000 0.00373 2.91157 D38 1.60537 -0.00005 0.00336 -0.00047 0.00289 1.60826 D39 -0.03647 0.00000 0.00020 -0.00037 -0.00017 -0.03664 D40 -2.56231 -0.00004 -0.00026 -0.00024 -0.00049 -2.56281 D41 2.45856 -0.00004 -0.00219 0.00019 -0.00200 2.45656 D42 -0.06728 -0.00008 -0.00265 0.00033 -0.00233 -0.06961 D43 0.07369 -0.00002 -0.00127 0.00033 -0.00094 0.07275 D44 2.66817 -0.00001 0.00102 -0.00069 0.00033 2.66850 D45 -2.39672 0.00004 -0.00187 0.00035 -0.00152 -2.39824 D46 0.19776 0.00004 0.00042 -0.00067 -0.00025 0.19751 D47 -2.88995 -0.00002 0.00348 0.00076 0.00424 -2.88571 D48 0.26631 -0.00001 0.00446 0.00065 0.00510 0.27142 D49 -0.29450 0.00004 0.00348 0.00076 0.00424 -0.29026 D50 2.86177 0.00006 0.00446 0.00065 0.00511 2.86688 D51 2.27708 0.00006 0.00442 0.00107 0.00549 2.28256 D52 -0.84984 0.00008 0.00540 0.00095 0.00636 -0.84349 D53 0.09215 -0.00009 -0.00467 -0.00289 -0.00756 0.08458 D54 3.08956 -0.00004 -0.00281 -0.00170 -0.00450 3.08505 D55 -2.46164 -0.00009 -0.00448 -0.00266 -0.00714 -2.46878 D56 0.53577 -0.00004 -0.00262 -0.00147 -0.00409 0.53169 D57 1.26144 -0.00006 -0.00574 -0.00275 -0.00848 1.25296 D58 -2.02433 -0.00002 -0.00387 -0.00155 -0.00543 -2.02976 D59 -0.19871 -0.00001 -0.00208 0.00030 -0.00179 -0.20050 D60 -2.55202 -0.00005 0.00042 -0.00153 -0.00111 -2.55313 D61 2.31935 0.00001 -0.00041 0.00047 0.00006 2.31941 D62 -0.03396 -0.00003 0.00209 -0.00135 0.00074 -0.03323 D63 3.13670 -0.00003 0.00111 -0.00204 -0.00093 3.13577 D64 -0.20465 -0.00001 -0.00042 -0.00070 -0.00112 -0.20576 D65 -0.01967 -0.00004 0.00013 -0.00193 -0.00180 -0.02147 D66 2.92217 -0.00002 -0.00140 -0.00059 -0.00199 2.92017 D67 -2.83149 0.00006 -0.00389 0.00239 -0.00150 -2.83299 D68 0.51304 -0.00000 -0.00420 0.00042 -0.00378 0.50926 D69 0.50576 0.00002 -0.00239 0.00101 -0.00139 0.50438 D70 -2.43290 -0.00004 -0.00270 -0.00096 -0.00366 -2.43655 D71 -0.26667 -0.00007 0.00307 -0.00188 0.00119 -0.26547 D72 2.65674 -0.00002 0.00349 0.00013 0.00362 2.66035 D73 2.72786 0.00009 0.00160 0.00326 0.00486 2.73272 D74 -0.26380 0.00005 -0.00036 0.00204 0.00168 -0.26213 D75 -0.12600 0.00005 0.00581 -0.00010 0.00571 -0.12029 D76 3.00309 0.00003 0.00598 -0.00104 0.00494 3.00802 D77 1.19205 -0.00002 0.00612 -0.00070 0.00542 1.19747 D78 -1.96205 -0.00003 0.00630 -0.00165 0.00465 -1.95740 D79 -2.74281 0.00004 0.00323 0.00124 0.00447 -2.73834 D80 0.38628 0.00002 0.00340 0.00030 0.00370 0.38998 D81 0.00998 -0.00001 0.00018 -0.00041 -0.00023 0.00975 D82 -3.13981 0.00000 -0.00015 0.00024 0.00009 -3.13972 D83 -3.12720 -0.00001 0.00050 -0.00061 -0.00011 -3.12731 D84 0.00620 0.00000 0.00016 0.00004 0.00020 0.00640 D85 -3.01754 -0.00000 -0.00065 -0.00012 -0.00077 -3.01831 D86 0.12490 0.00000 -0.00055 -0.00003 -0.00058 0.12431 D87 0.13259 -0.00001 -0.00030 -0.00080 -0.00110 0.13149 D88 -3.00816 -0.00001 -0.00020 -0.00071 -0.00091 -3.00907 D89 -3.13342 0.00000 -0.00007 0.00011 0.00004 -3.13338 D90 0.01709 -0.00000 0.00019 -0.00025 -0.00006 0.01703 D91 0.00733 -0.00000 -0.00017 0.00003 -0.00014 0.00719 D92 -3.12534 -0.00001 0.00009 -0.00034 -0.00024 -3.12558 D93 3.13499 -0.00000 -0.00003 -0.00004 -0.00007 3.13491 D94 -0.00514 -0.00000 -0.00006 -0.00007 -0.00013 -0.00527 D95 -0.00578 0.00000 0.00007 0.00004 0.00011 -0.00567 D96 3.13728 0.00000 0.00004 0.00001 0.00005 3.13733 D97 -0.00381 0.00000 0.00010 0.00001 0.00011 -0.00370 D98 -3.14099 -0.00000 0.00022 -0.00021 0.00001 -3.14098 D99 3.12898 0.00001 -0.00016 0.00037 0.00021 3.12920 D100 -0.00819 0.00000 -0.00004 0.00015 0.00011 -0.00808 D101 -0.00132 -0.00000 0.00006 -0.00011 -0.00005 -0.00137 D102 -3.14059 -0.00000 -0.00010 -0.00002 -0.00012 -3.14071 D103 3.13587 0.00000 -0.00005 0.00010 0.00006 3.13592 D104 -0.00340 0.00000 -0.00021 0.00020 -0.00001 -0.00342 D105 0.00285 0.00000 -0.00016 0.00018 0.00002 0.00287 D106 -3.14000 -0.00000 -0.00009 0.00003 -0.00006 -3.14005 D107 -3.14107 0.00000 0.00000 0.00008 0.00009 -3.14098 D108 -0.00073 -0.00000 0.00008 -0.00006 0.00001 -0.00071 D109 0.00075 -0.00000 0.00009 -0.00014 -0.00005 0.00070 D110 3.14086 -0.00000 0.00012 -0.00011 0.00001 3.14087 D111 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13956 D112 0.00052 0.00000 0.00005 0.00004 0.00009 0.00061 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.033727 0.000006 NO RMS Displacement 0.006019 0.000004 NO Predicted change in Energy=-6.746125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.622738 5.308810 7.285463 2 9 0 -1.117650 7.945665 3.853348 3 9 0 3.885752 9.614824 3.861030 4 8 0 3.108302 5.623442 4.900863 5 1 0 3.252291 5.385670 3.963015 6 7 0 5.277631 7.442372 0.954805 7 7 0 4.352540 6.047425 2.459624 8 7 0 4.956971 7.079890 3.085438 9 7 0 2.050877 7.542180 8.476322 10 7 0 -0.381639 9.407790 15.449875 11 6 0 4.568295 6.310629 1.183244 12 6 0 5.499863 7.900945 2.175111 13 6 0 4.937080 7.170351 4.537584 14 6 0 3.535365 6.924872 5.060502 15 6 0 2.419965 8.005664 4.920622 16 6 0 1.060328 7.516694 4.588906 17 6 0 0.115352 8.375986 4.163390 18 6 0 0.350347 9.806084 4.275671 19 6 0 1.639400 10.187192 4.217637 20 6 0 2.662581 9.345534 4.361741 21 6 0 3.069978 7.577195 6.293180 22 6 0 2.286132 6.919297 7.359026 23 6 0 0.988244 5.530029 8.862406 24 6 0 1.315400 6.767369 9.346028 25 6 0 0.950733 7.318482 10.664840 26 6 0 0.332707 6.523707 11.639489 27 6 0 -0.013618 7.056143 12.871130 28 6 0 0.261508 8.401385 13.144724 29 6 0 0.883558 9.204614 12.182988 30 6 0 1.224113 8.661433 10.952998 31 6 0 -0.094848 8.958722 14.421771 32 1 0 4.201233 5.664158 0.399266 33 1 0 6.031225 8.802373 2.444235 34 1 0 0.828577 6.465202 4.705261 35 1 0 -0.476048 10.443595 4.584638 36 1 0 3.697865 8.369556 6.688433 37 1 0 0.414445 4.746015 9.334516 38 1 0 0.125278 5.477430 11.442945 39 1 0 -0.491094 6.437535 13.622507 40 1 0 1.095060 10.245242 12.401857 41 1 0 1.705629 9.274173 10.200219 42 1 0 5.319471 8.147962 4.820636 43 1 0 5.583066 6.392365 4.953713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122709 0.000000 3 F 5.948927 5.274484 0.000000 4 O 2.827050 4.934438 4.197239 0.000000 5 H 3.701353 5.065766 4.277548 0.978176 0.000000 6 N 7.614956 7.039494 3.886260 4.856529 4.169094 7 N 5.593397 5.955565 3.861110 2.772641 1.977030 8 N 5.647482 6.183872 2.859186 2.972304 2.558604 9 N 2.566980 5.619097 5.381779 4.193281 5.144305 10 N 9.352902 11.711488 12.351308 11.738084 12.701608 11 C 6.849600 6.490976 4.307448 4.052715 3.211625 12 C 6.918596 6.827149 2.895697 4.282092 3.817694 13 C 4.690526 6.142397 2.745627 2.422670 2.520660 14 C 3.349664 4.914244 2.966033 1.378981 1.911479 15 C 3.674380 3.695591 2.420881 2.479754 2.911038 16 C 3.530223 2.338515 3.593741 2.806406 3.120529 17 C 4.628944 1.342235 3.980208 4.132568 4.338494 18 C 5.559074 2.407183 3.564771 5.048928 5.297083 19 C 5.762850 3.571901 2.345393 4.842756 5.071573 20 C 5.091617 4.063033 1.348843 3.787253 4.023339 21 C 2.867874 4.860532 3.276092 2.399410 3.204012 22 C 1.743322 4.992888 4.696874 2.897890 3.849463 23 C 1.714138 5.946490 7.077773 4.494129 5.399147 24 C 2.543183 6.121899 6.693275 4.927734 5.885361 25 C 3.988804 7.146187 7.757536 6.383705 7.344889 26 C 4.700819 8.046707 9.093051 7.343262 8.291403 27 C 6.077048 9.128556 10.145632 8.678950 9.633855 28 C 6.763720 9.404223 10.039649 9.153275 10.116477 29 C 6.301542 8.658677 8.856435 8.414489 9.368202 30 C 4.984957 7.510074 7.634743 7.029075 7.981479 31 C 8.197490 10.666019 11.305083 10.584514 11.547970 32 H 7.361700 6.739917 5.262234 4.632552 3.698426 33 H 7.421404 7.336618 2.696376 4.968310 4.658650 34 H 2.936899 2.589465 4.469805 2.438025 2.755124 35 H 6.169715 2.680689 4.498418 6.015101 6.314233 36 H 3.745766 5.604157 3.095191 3.329284 4.065712 37 H 2.444448 6.529033 8.106437 5.261561 6.108646 38 H 4.422157 8.077068 9.420437 7.191563 8.107773 39 H 6.774986 9.904721 11.159677 9.470241 10.412740 40 H 7.129116 9.124755 9.007282 9.037649 9.974124 41 H 4.922070 7.072383 6.712250 6.586236 7.511014 42 H 5.272759 6.512534 2.264527 3.356919 3.555137 43 H 4.721795 6.965856 3.802510 2.592006 2.725331 6 7 8 9 10 6 N 0.000000 7 N 2.250811 0.000000 8 N 2.184906 1.350172 0.000000 9 N 8.185054 6.613062 6.141720 0.000000 10 N 15.684299 14.228532 13.667449 7.617616 0.000000 11 C 1.355059 1.320974 2.088342 7.813008 15.415285 12 C 1.322431 2.198372 1.340731 7.192321 14.597329 13 C 3.609193 2.433221 1.455097 4.897150 12.343946 14 C 4.489994 2.863958 2.438416 3.775261 11.377472 15 C 4.920493 3.691348 3.265173 3.604726 10.985450 16 C 5.567572 4.187034 4.199410 4.011713 11.118280 17 C 6.149453 5.126283 5.126707 4.800299 11.344441 18 C 6.394795 5.783000 5.483591 5.065820 11.205234 19 C 5.605071 5.252561 4.684386 5.030090 11.439197 20 C 4.697629 4.165517 3.467898 4.533877 11.498603 21 C 5.778422 4.322189 3.754686 2.409543 9.955390 22 C 7.087786 5.388352 5.042095 1.300645 8.875327 23 C 9.197067 7.251331 7.178177 2.308029 7.765845 24 C 9.304167 7.560761 7.249393 1.377551 6.863578 25 C 10.631189 8.972928 8.576375 2.459668 5.388597 26 C 11.809263 10.032738 9.739864 3.740993 4.831900 27 C 13.043975 11.334915 10.975750 4.879827 3.509360 28 C 13.216479 11.681140 11.179578 5.072874 2.596191 29 C 12.185461 10.795624 10.191789 4.226784 3.509209 30 C 10.857301 9.421120 8.850650 2.840808 4.832948 31 C 14.578135 13.089991 12.552423 6.477584 1.157976 32 H 2.151581 2.101158 3.129051 8.566787 16.172147 33 H 2.153116 3.226137 2.128876 7.336030 14.513374 34 H 5.900412 4.199492 4.477198 4.107894 11.205809 35 H 7.435579 6.867114 6.563521 5.472547 10.914906 36 H 6.019121 4.868646 4.028668 2.567813 9.720244 37 H 10.056862 8.029097 8.070470 3.351558 7.730686 38 H 11.849422 9.944581 9.785758 4.095360 5.635617 39 H 13.955592 12.174684 11.879556 5.845090 3.489078 40 H 12.505398 11.273014 10.570217 4.861066 3.488893 41 H 10.079304 8.794023 8.124421 2.467958 5.650967 42 H 3.929918 3.304783 2.069564 4.941125 12.127264 43 H 4.145730 2.802438 2.086897 5.119297 12.443468 11 12 13 14 15 11 C 0.000000 12 C 2.093018 0.000000 13 C 3.482344 2.536094 0.000000 14 C 4.059232 3.624563 1.516083 0.000000 15 C 4.632111 4.127295 2.679614 1.559422 0.000000 16 C 5.035768 5.067892 3.892530 2.588139 1.482478 17 C 5.742445 5.759503 4.984239 3.821915 2.453932 18 C 6.290660 5.878726 5.296584 4.365969 2.817942 19 C 5.728325 4.929706 4.480891 3.866243 2.421267 20 C 4.790119 3.862429 3.152092 2.666388 1.471890 21 C 5.473627 4.792458 2.594939 1.470240 1.577979 22 C 6.612036 6.177756 3.879573 2.616070 2.672811 23 C 8.508562 8.408083 6.081779 4.784128 4.869934 24 C 8.798919 8.379546 6.033249 4.828953 4.726274 25 C 10.198195 9.649319 7.311372 6.184161 5.968828 26 C 11.283558 10.870637 8.488549 7.328098 7.189995 27 C 12.576025 12.063043 9.693835 8.580118 8.368662 28 C 12.883970 12.166479 9.872146 8.846065 8.511838 29 C 11.956037 11.098083 8.889402 7.934678 7.519308 30 C 10.590464 9.793451 7.560885 6.563463 6.184631 31 C 14.283413 13.505568 11.234577 10.244430 9.874434 32 H 1.080408 3.137401 4.464949 4.874413 5.394277 33 H 3.152626 1.080437 2.871021 4.074210 4.450667 34 H 5.139454 5.503084 4.171947 2.768428 2.225290 35 H 7.355018 6.926933 6.326001 5.357173 3.800432 36 H 5.941711 4.882302 2.756791 2.182585 2.211471 37 H 9.281472 9.331246 7.024399 5.723177 5.842079 38 H 11.211426 10.984186 8.585070 7.379658 7.361946 39 H 13.429400 13.002923 10.608389 9.474059 9.308926 40 H 12.385549 11.379120 9.277007 8.418756 7.920857 41 H 9.913792 8.982445 6.850823 5.940020 5.476636 42 H 4.143751 2.663149 1.087228 2.176355 2.904717 43 H 3.905493 3.162811 1.093492 2.118501 3.550921 16 17 18 19 20 16 C 0.000000 17 C 1.346264 0.000000 18 C 2.417333 1.453619 0.000000 19 C 2.757667 2.367727 1.345463 0.000000 20 C 2.442022 2.732717 2.359224 1.332686 0.000000 21 C 2.635698 3.728792 4.053971 3.628569 2.650180 22 C 3.087562 4.128718 4.646276 4.578834 3.874539 23 C 4.713261 5.562568 6.303150 6.609618 6.133308 24 C 4.822526 5.557653 5.989461 6.172565 5.771044 25 C 6.080154 6.639656 6.882595 7.090147 6.838744 26 C 7.157247 7.705209 8.062266 8.379288 8.145959 27 C 8.364251 8.808141 9.031975 9.349807 9.209401 28 C 8.638449 8.982559 8.980043 9.207637 9.154090 29 C 7.781414 8.098810 7.948066 8.061239 8.022262 30 C 6.468301 6.885464 6.830842 6.918490 6.780992 31 C 10.004954 10.277068 10.191151 10.423104 10.438258 32 H 5.554301 6.181996 6.856485 6.449866 5.623272 33 H 5.564387 6.175343 6.052600 4.934653 3.914028 34 H 1.082996 2.110310 3.402167 3.840366 3.431892 35 H 3.305635 2.191395 1.088489 2.162303 3.332628 36 H 3.477353 4.382953 4.369315 3.694037 2.727241 37 H 5.533049 6.325084 7.155440 7.568974 7.137098 38 H 7.211849 7.835410 8.376020 8.756683 8.458344 39 H 9.229162 9.674723 9.970882 10.346522 10.206072 40 H 8.275771 8.504486 8.172048 8.202508 8.240757 41 H 5.915402 6.307061 6.100819 6.052213 5.916813 42 H 4.311902 5.250412 5.266740 4.250292 2.950225 43 H 4.674651 5.869861 6.284471 5.522230 4.195340 21 22 23 24 25 21 C 0.000000 22 C 1.477589 0.000000 23 C 3.889142 2.423784 0.000000 24 C 3.613066 2.216660 1.368185 0.000000 25 C 4.865135 3.587624 2.539437 1.475118 0.000000 26 C 6.097992 4.721730 3.021476 2.506994 1.401273 27 C 7.283508 5.974184 4.404841 3.778362 2.422088 28 C 7.450533 6.306345 5.206830 4.267410 2.792407 29 C 6.489897 5.519104 4.953767 3.764970 2.422144 30 C 5.128030 4.132743 3.772519 2.485591 1.400460 31 C 8.831688 7.727269 6.620843 5.705610 4.230621 32 H 6.299022 7.326749 9.053509 9.465182 10.894244 33 H 5.008436 6.459634 8.793908 8.603197 9.777100 34 H 2.963425 3.061557 4.264023 4.676004 6.021593 35 H 4.869257 5.267593 6.677319 6.276525 6.983616 36 H 1.085497 2.132120 4.486771 3.912283 4.946039 37 H 4.931243 3.482661 1.080190 2.213080 2.945327 38 H 6.292880 4.840110 2.721518 2.734482 2.162474 39 H 8.227945 6.868499 5.066614 4.654082 3.406277 40 H 6.952317 6.157168 5.896810 4.634894 3.406462 41 H 4.472821 3.735613 4.040173 2.676936 2.147200 42 H 2.748524 4.141761 6.476805 6.198209 7.343611 43 H 3.084414 4.114968 6.093758 6.135637 7.411692 26 27 28 29 30 26 C 0.000000 27 C 1.385774 0.000000 28 C 2.407587 1.400080 0.000000 29 C 2.790358 2.427837 1.398949 0.000000 30 C 2.415730 2.790728 2.407882 1.387047 0.000000 31 C 3.721988 2.455787 1.438215 2.455583 3.722959 32 H 11.918345 13.238202 13.618390 12.743544 11.367857 33 H 11.055232 12.178243 12.163507 11.022867 9.773804 34 H 6.952182 8.230426 8.677263 7.963906 6.634312 35 H 8.111137 8.964075 8.831177 7.817834 6.828080 36 H 6.264536 7.329795 7.313908 6.229589 4.938740 37 H 2.912004 4.245888 5.282310 5.311588 4.313414 38 H 1.084597 2.133387 3.385871 3.874862 3.403727 39 H 2.149054 1.084078 2.156708 3.408608 3.874781 40 H 3.874560 3.408774 2.155567 1.084225 2.150418 41 H 3.394331 3.874176 3.393723 2.147560 1.083506 42 H 8.602487 9.718249 9.743596 8.660143 7.391987 43 H 8.501949 9.718486 9.972352 9.069539 7.755035 31 32 33 34 35 31 C 0.000000 32 H 15.031338 0.000000 33 H 13.454166 4.168832 0.000000 34 H 10.073773 5.527936 6.135320 0.000000 35 H 9.955870 7.889063 7.044113 4.188580 0.000000 36 H 8.633440 6.864852 4.862625 3.973958 5.113623 37 H 6.624684 9.747894 9.771297 4.955513 7.471060 38 H 4.587074 11.773323 11.265533 6.845926 8.488861 39 H 2.674363 14.052408 13.156249 9.014409 9.885941 40 H 2.674148 13.217294 11.207223 8.578887 7.976005 41 H 4.600296 10.738665 8.893181 6.233305 6.136938 42 H 11.052329 5.193097 2.565566 4.797199 6.238082 43 H 11.334417 4.814846 3.508058 4.761533 7.298051 36 37 38 39 40 36 H 0.000000 37 H 5.559914 0.000000 38 H 6.613104 2.250346 0.000000 39 H 8.328353 4.697671 2.460124 0.000000 40 H 6.552557 6.333508 4.959034 4.301686 0.000000 41 H 4.137629 4.787568 4.296176 4.958242 2.482535 42 H 2.483421 7.483825 8.829856 10.684623 8.928558 43 H 3.236128 6.972557 8.528463 10.585152 9.511136 41 42 43 41 H 0.000000 42 H 6.577851 0.000000 43 H 7.131981 1.780257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275192 0.0637980 0.0618768 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3410456356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.007744 -0.002306 0.001630 Rot= 1.000000 0.000035 0.000065 -0.000175 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2824 1363. Error on total polarization charges = 0.01021 SCF Done: E(RM062X) = -1754.22407672 A.U. after 10 cycles NFock= 10 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 -0.000068428 -0.000047828 0.000062838 2 9 0.000189681 0.000080924 0.000014790 3 9 0.000148954 0.000051765 0.000041203 4 8 -0.000017542 -0.000238094 -0.000298015 5 1 -0.000041410 0.000054447 0.000213476 6 7 0.000029093 0.000155920 0.000071088 7 7 -0.000066904 -0.000126754 -0.000063017 8 7 -0.000034379 0.000175177 0.000051014 9 7 0.000068738 0.000081121 -0.000141231 10 7 -0.000041811 0.000050397 0.000138164 11 6 -0.000022267 -0.000184794 0.000061793 12 6 0.000079442 0.000104904 -0.000206014 13 6 0.000270932 -0.000064041 -0.000032254 14 6 0.000025121 0.000324075 0.000104169 15 6 -0.000149851 -0.000171101 0.000151704 16 6 0.000263451 0.000112123 0.000072095 17 6 -0.000438026 -0.000117489 -0.000192362 18 6 -0.000031155 0.000042150 0.000160861 19 6 0.000174970 -0.000080655 -0.000259151 20 6 -0.000247350 0.000056005 0.000106434 21 6 0.000060057 0.000010275 -0.000226639 22 6 0.000039281 0.000204367 0.000020771 23 6 -0.000035440 -0.000145843 -0.000000628 24 6 -0.000088517 -0.000127907 0.000069958 25 6 -0.000025785 -0.000115816 -0.000043737 26 6 -0.000069688 -0.000137595 0.000097485 27 6 -0.000050128 -0.000185425 0.000005032 28 6 -0.000022401 0.000086167 0.000095152 29 6 0.000092281 0.000090974 -0.000147692 30 6 0.000037700 0.000307109 0.000140777 31 6 0.000094812 -0.000130467 -0.000302985 32 1 -0.000011848 0.000004697 0.000052298 33 1 -0.000003314 -0.000057614 0.000036529 34 1 0.000000537 0.000019098 0.000063161 35 1 -0.000023416 -0.000030420 0.000043699 36 1 0.000018431 -0.000066276 -0.000027878 37 1 0.000007113 0.000039390 0.000034101 38 1 -0.000006062 0.000047917 0.000024364 39 1 0.000005420 -0.000023252 -0.000032776 40 1 0.000010323 0.000000965 -0.000020235 41 1 -0.000027137 -0.000011947 0.000062236 42 1 0.000048558 -0.000086210 0.000022090 43 1 -0.000142033 0.000049561 -0.000022664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438026 RMS 0.000121966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261253 RMS 0.000068197 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= -6.84D-06 DEPred=-6.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.6743D-01 9.3890D-02 Trust test= 1.01D+00 RLast= 3.13D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00979 0.01061 0.01102 0.01136 Eigenvalues --- 0.01440 0.01574 0.01580 0.01635 0.01721 Eigenvalues --- 0.01769 0.01788 0.01852 0.01924 0.02058 Eigenvalues --- 0.02091 0.02100 0.02112 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02309 0.02330 0.02381 0.02485 0.02505 Eigenvalues --- 0.02525 0.02571 0.02644 0.02766 0.02924 Eigenvalues --- 0.03408 0.04664 0.05554 0.05764 0.06696 Eigenvalues --- 0.07870 0.09143 0.09235 0.11175 0.12753 Eigenvalues --- 0.13523 0.15638 0.15809 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16246 Eigenvalues --- 0.16301 0.17833 0.18043 0.20597 0.21100 Eigenvalues --- 0.21959 0.22384 0.22954 0.23183 0.23290 Eigenvalues --- 0.23776 0.24253 0.24435 0.24503 0.24710 Eigenvalues --- 0.24949 0.24997 0.25156 0.25927 0.26346 Eigenvalues --- 0.29195 0.30139 0.30567 0.31352 0.31969 Eigenvalues --- 0.33144 0.33443 0.33913 0.34517 0.34960 Eigenvalues --- 0.35059 0.35113 0.35131 0.35233 0.35293 Eigenvalues --- 0.35401 0.35437 0.35512 0.35605 0.35678 Eigenvalues --- 0.35918 0.35942 0.36400 0.39735 0.41239 Eigenvalues --- 0.41979 0.42488 0.43226 0.45728 0.46431 Eigenvalues --- 0.46709 0.47394 0.47903 0.48687 0.48944 Eigenvalues --- 0.49732 0.51279 0.52208 0.53087 0.54247 Eigenvalues --- 0.54846 0.56824 0.58309 0.59035 0.60564 Eigenvalues --- 0.62099 0.64738 1.30308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.52118331D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66566 -0.28671 -0.27900 -0.17975 -0.05591 RFO-DIIS coefs: 0.03718 0.08799 0.01054 Iteration 1 RMS(Cart)= 0.00434792 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29440 0.00015 -0.00016 0.00041 0.00025 3.29466 R2 3.23925 -0.00003 0.00032 -0.00028 0.00004 3.23929 R3 2.53646 -0.00020 -0.00099 0.00038 -0.00061 2.53585 R4 2.54894 0.00013 0.00101 -0.00042 0.00059 2.54953 R5 1.84848 -0.00022 0.00144 -0.00118 0.00026 1.84875 R6 2.60590 0.00020 -0.00011 0.00026 0.00014 2.60604 R7 2.56069 0.00018 -0.00059 0.00056 -0.00003 2.56066 R8 2.49903 -0.00006 -0.00085 0.00039 -0.00046 2.49858 R9 2.55146 0.00010 0.00084 -0.00051 0.00033 2.55178 R10 2.49628 -0.00010 0.00005 -0.00012 -0.00007 2.49621 R11 2.53361 0.00009 0.00062 -0.00022 0.00040 2.53402 R12 2.74973 -0.00001 -0.00058 0.00037 -0.00020 2.74953 R13 2.45786 -0.00002 -0.00048 0.00029 -0.00019 2.45767 R14 2.60319 0.00023 0.00001 0.00027 0.00028 2.60348 R15 2.18826 0.00015 -0.00021 0.00022 0.00001 2.18827 R16 2.04168 -0.00004 0.00019 -0.00022 -0.00003 2.04165 R17 2.04173 -0.00004 0.00017 -0.00020 -0.00003 2.04170 R18 2.86498 0.00014 0.00043 0.00007 0.00050 2.86548 R19 2.05456 -0.00006 0.00005 -0.00015 -0.00010 2.05446 R20 2.06640 -0.00013 0.00026 -0.00042 -0.00016 2.06624 R21 2.94688 0.00005 0.00018 0.00048 0.00065 2.94753 R22 2.77835 -0.00006 -0.00036 -0.00014 -0.00050 2.77785 R23 2.80148 -0.00012 -0.00052 -0.00024 -0.00076 2.80072 R24 2.78147 0.00001 -0.00004 -0.00033 -0.00037 2.78110 R25 2.98195 -0.00014 0.00083 -0.00041 0.00042 2.98237 R26 2.54407 0.00013 0.00037 0.00000 0.00037 2.54444 R27 2.04657 -0.00001 0.00009 -0.00010 -0.00000 2.04656 R28 2.74694 0.00003 -0.00074 0.00012 -0.00061 2.74633 R29 2.54256 0.00013 0.00021 0.00039 0.00060 2.54316 R30 2.05695 0.00001 0.00032 -0.00014 0.00018 2.05713 R31 2.51841 -0.00007 0.00004 0.00023 0.00027 2.51869 R32 2.79224 0.00008 -0.00006 0.00022 0.00016 2.79240 R33 2.05129 -0.00005 0.00018 -0.00021 -0.00003 2.05126 R34 2.58550 0.00000 -0.00011 0.00011 -0.00000 2.58550 R35 2.04126 -0.00002 0.00019 -0.00017 0.00002 2.04128 R36 2.78757 0.00002 -0.00018 0.00016 -0.00002 2.78755 R37 2.64802 0.00011 -0.00027 0.00034 0.00008 2.64810 R38 2.64649 0.00026 0.00011 0.00033 0.00044 2.64693 R39 2.61873 -0.00011 -0.00030 0.00004 -0.00026 2.61847 R40 2.04959 -0.00005 0.00030 -0.00030 -0.00000 2.04959 R41 2.64577 0.00015 0.00007 0.00019 0.00025 2.64602 R42 2.04861 -0.00001 0.00020 -0.00016 0.00005 2.04866 R43 2.64363 0.00010 -0.00002 0.00016 0.00014 2.64377 R44 2.71783 -0.00019 0.00011 -0.00041 -0.00030 2.71753 R45 2.62114 -0.00018 -0.00027 -0.00009 -0.00036 2.62078 R46 2.04889 0.00000 0.00025 -0.00016 0.00009 2.04898 R47 2.04753 -0.00006 0.00009 -0.00018 -0.00009 2.04744 A1 1.55361 0.00010 0.00010 0.00011 0.00020 1.55381 A2 1.87006 0.00001 -0.00058 0.00020 -0.00038 1.86967 A3 1.79469 0.00003 0.00164 -0.00124 0.00041 1.79509 A4 1.79505 -0.00003 0.00077 -0.00077 0.00000 1.79505 A5 1.91225 0.00004 -0.00060 0.00053 -0.00008 1.91217 A6 2.09900 -0.00020 -0.00021 -0.00034 -0.00055 2.09846 A7 2.27190 0.00016 0.00082 -0.00019 0.00063 2.27254 A8 1.94932 -0.00001 0.00035 -0.00025 0.00010 1.94943 A9 1.99852 0.00001 -0.00124 0.00110 -0.00013 1.99839 A10 2.15948 0.00004 0.00053 -0.00031 0.00022 2.15970 A11 2.12518 -0.00005 0.00071 -0.00079 -0.00009 2.12509 A12 1.92425 -0.00005 -0.00057 0.00038 -0.00019 1.92406 A13 2.21656 0.00007 -0.00002 0.00017 0.00015 2.21671 A14 2.14236 -0.00002 0.00058 -0.00054 0.00004 2.14240 A15 1.92494 -0.00013 -0.00079 0.00003 -0.00075 1.92419 A16 1.88694 0.00006 0.00002 0.00039 0.00040 1.88735 A17 1.90442 0.00005 0.00017 0.00008 0.00025 1.90467 A18 1.96165 0.00009 0.00002 0.00053 0.00055 1.96220 A19 1.87521 -0.00005 -0.00004 -0.00064 -0.00069 1.87452 A20 1.91016 -0.00002 0.00064 -0.00040 0.00024 1.91040 A21 1.98146 -0.00011 -0.00105 0.00019 -0.00085 1.98061 A22 2.00666 -0.00009 -0.00022 -0.00021 -0.00042 2.00624 A23 2.00178 0.00000 0.00066 -0.00018 0.00047 2.00225 A24 2.11548 0.00019 0.00029 0.00011 0.00040 2.11588 A25 2.10598 0.00010 0.00072 0.00012 0.00084 2.10682 A26 2.03473 0.00000 -0.00119 0.00022 -0.00098 2.03376 A27 2.14965 0.00001 0.00000 -0.00017 -0.00017 2.14949 A28 1.94600 -0.00001 0.00097 -0.00023 0.00074 1.94674 A29 2.07472 -0.00001 -0.00018 0.00021 0.00003 2.07474 A30 2.10546 0.00002 -0.00007 0.00017 0.00011 2.10556 A31 2.09897 0.00012 -0.00018 0.00043 0.00025 2.09922 A32 2.08571 -0.00008 0.00033 -0.00039 -0.00006 2.08565 A33 2.09840 -0.00004 -0.00016 -0.00004 -0.00020 2.09820 A34 2.10968 0.00009 0.00055 -0.00020 0.00035 2.11003 A35 2.07346 0.00005 -0.00018 0.00020 0.00003 2.07349 A36 2.08296 -0.00014 -0.00041 -0.00009 -0.00050 2.08246 A37 2.01554 0.00000 0.00186 -0.00044 0.00143 2.01696 A38 2.06621 -0.00003 -0.00098 0.00013 -0.00085 2.06536 A39 2.18185 0.00004 -0.00054 0.00021 -0.00034 2.18151 A40 2.15558 0.00002 -0.00167 0.00006 -0.00162 2.15396 A41 2.06254 -0.00002 -0.00047 -0.00023 -0.00069 2.06185 A42 2.12940 0.00001 -0.00046 -0.00003 -0.00048 2.12891 A43 2.08221 0.00001 0.00109 0.00031 0.00140 2.08361 A44 2.18359 -0.00002 -0.00014 0.00035 0.00021 2.18380 A45 2.03315 -0.00001 0.00064 -0.00078 -0.00014 2.03302 A46 2.12918 -0.00013 -0.00040 -0.00035 -0.00074 2.12843 A47 1.93562 0.00008 -0.00010 0.00014 0.00003 1.93566 A48 1.94895 0.00003 -0.00007 0.00027 0.00021 1.94916 A49 1.99307 -0.00008 -0.00015 -0.00005 -0.00020 1.99287 A50 2.19291 -0.00002 -0.00009 -0.00002 -0.00012 2.19280 A51 2.09714 0.00010 0.00024 0.00007 0.00031 2.09745 A52 1.93199 -0.00006 -0.00018 -0.00002 -0.00020 1.93179 A53 2.10022 0.00008 0.00081 -0.00022 0.00059 2.10081 A54 2.25097 -0.00002 -0.00063 0.00023 -0.00039 2.25058 A55 1.99672 0.00005 -0.00011 0.00021 0.00010 1.99682 A56 2.07864 0.00003 -0.00014 0.00016 0.00001 2.07865 A57 2.20780 -0.00008 0.00026 -0.00037 -0.00011 2.20769 A58 2.11645 -0.00009 0.00028 -0.00042 -0.00013 2.11631 A59 2.08744 0.00004 -0.00021 0.00021 0.00000 2.08744 A60 2.07930 0.00005 -0.00007 0.00021 0.00013 2.07943 A61 2.10655 -0.00004 0.00007 -0.00014 -0.00007 2.10647 A62 2.10070 0.00004 -0.00039 0.00039 -0.00000 2.10069 A63 2.07591 -0.00000 0.00033 -0.00025 0.00008 2.07598 A64 2.08718 -0.00005 0.00038 -0.00039 -0.00001 2.08717 A65 2.10231 -0.00001 0.00034 -0.00028 0.00006 2.10237 A66 2.09369 0.00006 -0.00072 0.00067 -0.00005 2.09364 A67 2.09985 0.00012 -0.00074 0.00079 0.00005 2.09990 A68 2.09113 -0.00006 0.00025 -0.00034 -0.00009 2.09104 A69 2.09221 -0.00005 0.00048 -0.00044 0.00004 2.09225 A70 2.08743 -0.00006 0.00063 -0.00058 0.00004 2.08747 A71 2.09329 0.00006 -0.00078 0.00068 -0.00010 2.09319 A72 2.10247 0.00001 0.00015 -0.00010 0.00005 2.10253 A73 2.10605 -0.00002 -0.00026 0.00012 -0.00014 2.10591 A74 2.07841 0.00004 -0.00049 0.00046 -0.00004 2.07837 A75 2.09872 -0.00002 0.00076 -0.00058 0.00018 2.09890 A76 3.14191 -0.00001 -0.00163 0.00078 -0.00086 3.14105 A77 3.14158 -0.00000 0.00006 -0.00033 -0.00026 3.14132 D1 0.00884 -0.00001 0.00003 -0.00048 -0.00045 0.00840 D2 3.13785 -0.00001 -0.00018 -0.00062 -0.00079 3.13705 D3 -0.01007 0.00001 0.00002 0.00044 0.00046 -0.00961 D4 3.12744 0.00001 -0.00006 0.00026 0.00020 3.12764 D5 -0.89923 -0.00002 -0.00364 0.00107 -0.00258 -0.90181 D6 1.64392 0.00005 -0.00495 0.00125 -0.00370 1.64022 D7 2.86483 -0.00005 -0.00438 0.00084 -0.00354 2.86129 D8 -0.00704 0.00003 -0.00018 0.00122 0.00105 -0.00599 D9 3.13470 -0.00000 0.00039 -0.00043 -0.00003 3.13467 D10 0.00587 -0.00003 -0.00008 -0.00079 -0.00087 0.00500 D11 -3.13053 -0.00003 0.00215 -0.00236 -0.00021 -3.13074 D12 -0.00118 0.00000 -0.00039 0.00057 0.00018 -0.00100 D13 3.13288 0.00003 0.00078 0.00083 0.00161 3.13449 D14 0.00519 -0.00002 0.00035 -0.00112 -0.00078 0.00442 D15 -3.13654 0.00001 -0.00021 0.00049 0.00028 -3.13626 D16 -0.00315 0.00001 0.00031 0.00015 0.00046 -0.00269 D17 3.13352 0.00002 -0.00181 0.00165 -0.00016 3.13335 D18 -3.13623 -0.00001 -0.00101 -0.00014 -0.00114 -3.13738 D19 0.00043 -0.00000 -0.00313 0.00136 -0.00177 -0.00134 D20 -0.82009 0.00004 0.00089 0.00020 0.00108 -0.81901 D21 -2.97123 -0.00003 0.00135 -0.00073 0.00061 -2.97062 D22 1.23587 -0.00007 0.00047 -0.00052 -0.00005 1.23582 D23 2.31222 0.00006 0.00232 0.00052 0.00284 2.31506 D24 0.16109 -0.00000 0.00278 -0.00041 0.00237 0.16345 D25 -1.91500 -0.00004 0.00190 -0.00020 0.00171 -1.91329 D26 -0.00496 0.00001 -0.00008 0.00038 0.00030 -0.00465 D27 -3.13472 0.00001 0.00012 0.00051 0.00063 -3.13409 D28 -0.00315 -0.00000 0.00010 -0.00003 0.00007 -0.00308 D29 -3.13749 -0.00001 -0.00020 0.00000 -0.00020 -3.13769 D30 1.20399 -0.00004 0.00242 -0.00030 0.00213 1.20612 D31 -1.29774 0.00000 0.00405 -0.00037 0.00368 -1.29405 D32 -2.60105 -0.00005 0.00313 -0.00017 0.00296 -2.59809 D33 -2.97221 0.00001 0.00191 0.00058 0.00249 -2.96972 D34 0.80925 0.00005 0.00354 0.00050 0.00404 0.81329 D35 -0.49406 -0.00001 0.00262 0.00071 0.00332 -0.49074 D36 -0.86989 0.00000 0.00269 -0.00002 0.00266 -0.86722 D37 2.91157 0.00005 0.00432 -0.00010 0.00422 2.91579 D38 1.60826 -0.00001 0.00340 0.00010 0.00350 1.61176 D39 -0.03664 0.00003 0.00065 -0.00033 0.00032 -0.03632 D40 -2.56281 0.00004 0.00074 0.00006 0.00081 -2.56200 D41 2.45656 -0.00002 -0.00128 -0.00012 -0.00140 2.45516 D42 -0.06961 -0.00001 -0.00118 0.00028 -0.00091 -0.07052 D43 0.07275 -0.00001 -0.00009 -0.00013 -0.00022 0.07253 D44 2.66850 -0.00001 0.00084 -0.00041 0.00044 2.66893 D45 -2.39824 0.00005 -0.00020 -0.00039 -0.00060 -2.39883 D46 0.19751 0.00004 0.00073 -0.00067 0.00006 0.19757 D47 -2.88571 0.00002 0.00349 0.00078 0.00427 -2.88145 D48 0.27142 0.00002 0.00453 0.00026 0.00478 0.27620 D49 -0.29026 0.00002 0.00318 0.00042 0.00360 -0.28666 D50 2.86688 0.00002 0.00421 -0.00010 0.00412 2.87099 D51 2.28256 0.00003 0.00436 0.00072 0.00507 2.28763 D52 -0.84349 0.00003 0.00539 0.00019 0.00559 -0.83790 D53 0.08458 -0.00005 -0.00544 -0.00130 -0.00674 0.07785 D54 3.08505 -0.00004 -0.00406 -0.00095 -0.00501 3.08004 D55 -2.46878 -0.00005 -0.00470 -0.00106 -0.00575 -2.47454 D56 0.53169 -0.00004 -0.00332 -0.00070 -0.00403 0.52766 D57 1.25296 -0.00004 -0.00587 -0.00136 -0.00723 1.24573 D58 -2.02976 -0.00003 -0.00449 -0.00101 -0.00551 -2.03527 D59 -0.20050 -0.00004 -0.00147 -0.00053 -0.00200 -0.20250 D60 -2.55313 -0.00003 -0.00077 -0.00076 -0.00152 -2.55466 D61 2.31941 -0.00004 0.00016 -0.00034 -0.00019 2.31922 D62 -0.03323 -0.00004 0.00086 -0.00057 0.00029 -0.03294 D63 3.13577 -0.00001 -0.00079 0.00008 -0.00070 3.13507 D64 -0.20576 -0.00002 -0.00101 -0.00043 -0.00144 -0.20720 D65 -0.02147 -0.00002 -0.00183 0.00060 -0.00122 -0.02270 D66 2.92017 -0.00002 -0.00204 0.00009 -0.00195 2.91822 D67 -2.83299 0.00003 -0.00061 -0.00002 -0.00063 -2.83362 D68 0.50926 0.00000 -0.00230 0.00049 -0.00181 0.50746 D69 0.50438 0.00003 -0.00049 0.00053 0.00005 0.50443 D70 -2.43655 0.00000 -0.00217 0.00103 -0.00113 -2.43768 D71 -0.26547 -0.00008 0.00007 -0.00092 -0.00084 -0.26632 D72 2.66035 -0.00007 0.00185 -0.00148 0.00038 2.66073 D73 2.73272 0.00007 0.00336 0.00132 0.00468 2.73740 D74 -0.26213 0.00006 0.00192 0.00097 0.00289 -0.25923 D75 -0.12029 0.00000 0.00401 -0.00052 0.00349 -0.11680 D76 3.00802 -0.00000 0.00379 -0.00066 0.00312 3.01114 D77 1.19747 -0.00000 0.00365 -0.00014 0.00351 1.20098 D78 -1.95740 -0.00000 0.00343 -0.00029 0.00314 -1.95426 D79 -2.73834 0.00001 0.00293 0.00003 0.00296 -2.73538 D80 0.38998 0.00001 0.00270 -0.00011 0.00259 0.39257 D81 0.00975 -0.00001 -0.00007 -0.00033 -0.00040 0.00935 D82 -3.13972 -0.00000 0.00025 -0.00036 -0.00011 -3.13983 D83 -3.12731 -0.00000 0.00001 -0.00013 -0.00012 -3.12743 D84 0.00640 0.00000 0.00033 -0.00016 0.00017 0.00657 D85 -3.01831 -0.00000 -0.00057 -0.00034 -0.00090 -3.01922 D86 0.12431 -0.00001 -0.00036 -0.00055 -0.00091 0.12340 D87 0.13149 -0.00001 -0.00091 -0.00030 -0.00121 0.13028 D88 -3.00907 -0.00001 -0.00070 -0.00052 -0.00122 -3.01028 D89 -3.13338 -0.00000 0.00001 -0.00007 -0.00006 -3.13343 D90 0.01703 -0.00001 -0.00001 -0.00021 -0.00022 0.01682 D91 0.00719 0.00000 -0.00020 0.00015 -0.00005 0.00714 D92 -3.12558 -0.00000 -0.00021 0.00000 -0.00021 -3.12579 D93 3.13491 0.00000 -0.00006 0.00012 0.00006 3.13497 D94 -0.00527 0.00000 -0.00014 0.00014 -0.00000 -0.00527 D95 -0.00567 0.00000 0.00015 -0.00009 0.00005 -0.00562 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00001 3.13732 D97 -0.00370 -0.00000 0.00014 -0.00010 0.00003 -0.00367 D98 -3.14098 -0.00000 0.00007 -0.00010 -0.00004 -3.14101 D99 3.12920 0.00000 0.00015 0.00004 0.00019 3.12939 D100 -0.00808 0.00000 0.00008 0.00004 0.00012 -0.00796 D101 -0.00137 -0.00000 -0.00003 0.00001 -0.00002 -0.00140 D102 -3.14071 0.00000 -0.00011 0.00009 -0.00001 -3.14073 D103 3.13592 0.00000 0.00004 0.00000 0.00005 3.13597 D104 -0.00342 0.00000 -0.00003 0.00009 0.00006 -0.00336 D105 0.00287 0.00000 -0.00002 0.00005 0.00003 0.00289 D106 -3.14005 0.00000 -0.00009 0.00008 -0.00001 -3.14006 D107 -3.14098 -0.00000 0.00006 -0.00004 0.00002 -3.14096 D108 -0.00071 -0.00000 -0.00001 -0.00001 -0.00002 -0.00074 D109 0.00070 -0.00000 -0.00004 -0.00000 -0.00004 0.00066 D110 3.14087 -0.00000 0.00004 -0.00002 0.00002 3.14089 D111 -3.13956 -0.00000 0.00003 -0.00003 -0.00000 -3.13956 D112 0.00061 0.00000 0.00011 -0.00005 0.00006 0.00067 Item Value Threshold Converged? Maximum Force 0.000261 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.024529 0.000006 NO RMS Displacement 0.004348 0.000004 NO Predicted change in Energy=-3.162259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627675 5.306658 7.288425 2 9 0 -1.114326 7.943170 3.851505 3 9 0 3.890541 9.615537 3.869970 4 8 0 3.108868 5.622786 4.900774 5 1 0 3.249386 5.387245 3.961693 6 7 0 5.272167 7.446495 0.953815 7 7 0 4.344699 6.052324 2.457679 8 7 0 4.954388 7.081446 3.084271 9 7 0 2.051961 7.541784 8.477106 10 7 0 -0.387387 9.409048 15.447859 11 6 0 4.559445 6.316732 1.181415 12 6 0 5.498977 7.901980 2.174174 13 6 0 4.938508 7.167866 4.536606 14 6 0 3.537015 6.923802 5.061541 15 6 0 2.421725 8.005362 4.922869 16 6 0 1.062598 7.515916 4.591560 17 6 0 0.118036 8.373973 4.162026 18 6 0 0.352999 9.803973 4.271410 19 6 0 1.641989 10.186671 4.215050 20 6 0 2.664669 9.345059 4.364230 21 6 0 3.073087 7.575705 6.294673 22 6 0 2.288952 6.918221 7.360676 23 6 0 0.992255 5.528205 8.864971 24 6 0 1.317115 6.766653 9.347300 25 6 0 0.950965 7.318499 10.665381 26 6 0 0.332640 6.523862 11.640013 27 6 0 -0.015022 7.056838 12.870887 28 6 0 0.258984 8.402584 13.143810 29 6 0 0.881321 9.205671 12.182031 30 6 0 1.223245 8.662071 10.952822 31 6 0 -0.098816 8.960379 14.420075 32 1 0 4.188253 5.673119 0.397051 33 1 0 6.034261 8.800925 2.443773 34 1 0 0.830228 6.465000 4.711797 35 1 0 -0.474783 10.441770 4.576389 36 1 0 3.701863 8.367455 6.689696 37 1 0 0.419457 4.744034 9.338061 38 1 0 0.125964 5.477363 11.443864 39 1 0 -0.492755 6.438458 13.622324 40 1 0 1.091868 10.246624 12.400509 41 1 0 1.704970 9.274516 10.200004 42 1 0 5.324159 8.143506 4.821815 43 1 0 5.582857 6.386714 4.949103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.126615 0.000000 3 F 5.947507 5.276916 0.000000 4 O 2.827498 4.931583 4.197098 0.000000 5 H 3.701835 5.058347 4.277610 0.978314 0.000000 6 N 7.615018 7.030689 3.888135 4.856363 4.168871 7 N 5.592347 5.942979 3.859704 2.771371 1.975879 8 N 5.647282 6.177419 2.858445 2.972090 2.558753 9 N 2.566859 5.619846 5.376480 4.194014 5.144397 10 N 9.352349 11.711219 12.344668 11.738849 12.701694 11 C 6.849167 6.478144 4.307885 4.052082 3.210941 12 C 6.919410 6.822823 2.898115 4.282721 3.818348 13 C 4.690225 6.140623 2.744765 2.422287 2.520767 14 C 3.349588 4.913071 2.964838 1.379057 1.911388 15 C 3.675510 3.695314 2.420471 2.479783 2.909196 16 C 3.531744 2.338637 3.595325 2.804777 3.116089 17 C 4.632689 1.341913 3.982282 4.130358 4.331978 18 C 5.563544 2.406647 3.565230 5.047102 5.290791 19 C 5.767180 3.572497 2.345476 4.842623 5.067781 20 C 5.092637 4.063125 1.349153 3.786886 4.020973 21 C 2.867984 4.861946 3.272359 2.399610 3.203628 22 C 1.743457 4.994707 4.693147 2.898539 3.849598 23 C 1.714158 5.950174 7.075054 4.494869 5.399689 24 C 2.543029 6.123713 6.688782 4.928529 5.885677 25 C 3.988643 7.147346 7.752103 6.384566 7.345197 26 C 4.700534 8.047919 9.087942 7.344162 8.291918 27 C 6.076633 9.129256 10.139866 8.679741 9.634191 28 C 6.763402 9.404466 10.033124 9.154057 10.116622 29 C 6.301327 8.658763 8.849506 8.415208 9.368140 30 C 4.984994 7.510643 7.628261 7.029944 7.981579 31 C 8.197004 10.665863 11.298182 10.585171 11.547964 32 H 7.360835 6.723371 5.262363 4.631536 3.697279 33 H 7.422839 7.336194 2.700586 4.969441 4.659701 34 H 2.935420 2.589667 4.472144 2.436645 2.752551 35 H 6.176151 2.679080 4.498638 6.014182 6.308368 36 H 3.745558 5.606337 3.089363 3.329428 4.065511 37 H 2.444861 6.533701 8.104319 5.262570 6.109627 38 H 4.421759 8.078517 9.415965 7.192419 8.108438 39 H 6.774620 9.905524 11.154171 9.471137 10.413283 40 H 7.129078 9.124618 9.000052 9.038484 9.974070 41 H 4.922109 7.072789 6.705397 6.586949 7.510833 42 H 5.272178 6.514271 2.264541 3.356751 3.555484 43 H 4.720425 6.962725 3.801811 2.589700 2.723785 6 7 8 9 10 6 N 0.000000 7 N 2.250670 0.000000 8 N 2.184740 1.350345 0.000000 9 N 8.184052 6.611251 6.141552 0.000000 10 N 15.683095 14.226912 13.667867 7.617643 0.000000 11 C 1.355042 1.320938 2.088451 7.811231 15.413143 12 C 1.322189 2.198627 1.340944 7.192956 14.598330 13 C 3.609065 2.432896 1.454990 4.898929 12.346801 14 C 4.489696 2.862154 2.437908 3.775363 11.377740 15 C 4.918408 3.686374 3.263195 3.603364 10.983481 16 C 5.564034 4.179442 4.196035 4.009611 11.115109 17 C 6.141490 5.114639 5.120789 4.801305 11.344464 18 C 6.384540 5.770456 5.476699 5.068714 11.207906 19 C 5.596642 5.242692 4.679002 5.032756 11.441113 20 C 4.694094 4.159272 3.464830 4.532434 11.496346 21 C 5.777319 4.319747 3.753701 2.409743 9.955744 22 C 7.087066 5.386581 5.041709 1.300543 8.875221 23 C 9.196949 7.250308 7.178269 2.308228 7.765228 24 C 9.303505 7.559326 7.249440 1.377702 6.863264 25 C 10.630319 8.971455 8.576527 2.459796 5.388290 26 C 11.808684 10.031661 9.740235 3.741151 4.831400 27 C 13.043114 11.333628 10.976042 4.879847 3.508893 28 C 13.215222 11.679477 11.179738 5.072856 2.596037 29 C 12.183885 10.793591 10.191733 4.226746 3.509504 30 C 10.855944 9.419220 8.850644 2.840948 4.832956 31 C 14.576675 13.088183 12.552517 6.477432 1.157980 32 H 2.151679 2.101062 3.129138 8.564049 16.168502 33 H 2.152961 3.226394 2.129077 7.337932 14.515978 34 H 5.900558 4.195576 4.476331 4.102395 11.198796 35 H 7.424429 6.854457 6.556988 5.478134 10.920760 36 H 6.017836 4.866522 4.027620 2.568802 9.721744 37 H 10.057219 8.028624 8.070872 3.351673 7.729359 38 H 11.849135 9.943834 9.786192 4.095479 5.635038 39 H 13.954984 12.173716 11.880040 5.845184 3.488278 40 H 12.503696 11.270889 10.570227 4.861176 3.489422 41 H 10.077627 8.791717 8.124157 2.468023 5.651198 42 H 3.930642 3.304773 2.069725 4.942722 12.129970 43 H 4.145116 2.802150 2.086917 5.123302 12.449988 11 12 13 14 15 11 C 0.000000 12 C 2.093156 0.000000 13 C 3.482158 2.536560 0.000000 14 C 4.058235 3.625330 1.516347 0.000000 15 C 4.628152 4.127408 2.680447 1.559767 0.000000 16 C 5.029419 5.066977 3.891894 2.587319 1.482076 17 C 5.730828 5.755768 4.983167 3.821196 2.453924 18 C 6.277189 5.873421 5.295875 4.365507 2.817628 19 C 5.717596 4.925580 4.481475 3.867038 2.422210 20 C 4.784480 3.861622 3.152812 2.666405 1.471695 21 C 5.471716 4.792694 2.595560 1.469973 1.578203 22 C 6.610612 6.178337 3.880443 2.616049 2.672529 23 C 8.507858 8.409050 6.082445 4.784305 4.870304 24 C 8.797545 8.380374 6.034752 4.829117 4.725479 25 C 10.196581 9.650154 7.313349 6.184372 5.967526 26 C 11.282334 10.871631 8.490415 7.328319 7.188821 27 C 12.574469 12.063919 9.695877 8.580242 8.367104 28 C 12.881911 12.167212 9.874535 8.846205 8.509942 29 C 11.953581 11.098628 8.891902 7.934797 7.517248 30 C 10.588259 9.794095 7.563310 6.563711 6.182876 31 C 14.281119 13.506205 11.237023 10.244465 9.872289 32 H 1.080393 3.137513 4.464647 4.872965 5.389157 33 H 3.152751 1.080422 2.871847 4.075848 4.453004 34 H 5.137377 5.504695 4.171652 2.767583 2.224889 35 H 7.340656 6.921487 6.326432 5.357797 3.800775 36 H 5.939871 4.882236 2.757553 2.182245 2.211682 37 H 9.281365 9.332493 7.025009 5.723563 5.842881 38 H 11.210626 10.985226 8.586536 7.379803 7.361024 39 H 13.428170 13.003957 10.610416 9.474260 9.307519 40 H 12.382900 11.379714 9.279890 8.419046 7.918767 41 H 9.911178 8.982889 6.853307 5.940205 5.474727 42 H 4.144201 2.664376 1.087173 2.176932 2.907476 43 H 3.904835 3.162799 1.093407 2.118155 3.551545 16 17 18 19 20 16 C 0.000000 17 C 1.346462 0.000000 18 C 2.416865 1.453297 0.000000 19 C 2.758693 2.368780 1.345783 0.000000 20 C 2.442146 2.732990 2.358610 1.332831 0.000000 21 C 2.635571 3.730649 4.056803 3.631806 2.650288 22 C 3.086938 4.130794 4.649629 4.582171 3.874196 23 C 4.713596 5.565999 6.308062 6.614017 6.133678 24 C 4.821124 5.559527 5.993287 6.175925 5.770187 25 C 6.078054 6.640891 6.886074 7.093004 6.837268 26 C 7.155257 7.706443 8.065722 8.382163 8.144601 27 C 8.361775 8.808906 9.035110 9.352276 9.207601 28 C 8.635564 8.982936 8.982885 9.209692 9.151863 29 C 7.778392 8.099062 7.950787 8.063111 8.019836 30 C 6.465689 6.886175 6.833926 6.920789 6.778917 31 C 10.001753 10.277085 10.193684 10.424813 10.435748 32 H 5.546127 6.167359 6.839868 6.436826 5.616312 33 H 5.566117 6.175467 6.051702 4.934548 3.916425 34 H 1.082994 2.110366 3.401533 3.841425 3.432305 35 H 3.305207 2.190642 1.088586 2.162491 3.332258 36 H 3.477501 4.385541 4.373395 3.698175 2.727502 37 H 5.534097 6.329191 7.160890 7.573778 7.137885 38 H 7.210205 7.836810 8.379451 8.759661 8.457264 39 H 9.226849 9.675564 9.974046 10.349060 10.204409 40 H 8.272685 8.504574 8.174602 8.204144 8.238222 41 H 5.912695 6.307655 6.103800 6.054392 5.914580 42 H 4.313675 5.252824 5.269965 4.254534 2.953980 43 H 4.672866 5.867961 6.283976 5.523491 4.196392 21 22 23 24 25 21 C 0.000000 22 C 1.477672 0.000000 23 C 3.889543 2.424143 0.000000 24 C 3.613382 2.216780 1.368185 0.000000 25 C 4.865454 3.587689 2.539358 1.475106 0.000000 26 C 6.098285 4.721801 3.021140 2.506925 1.401314 27 C 7.283696 5.974106 4.404395 3.778156 2.421953 28 C 7.450743 6.306247 5.206554 4.267247 2.792255 29 C 6.490116 5.518996 4.953680 3.764893 2.422084 30 C 5.128397 4.132827 3.772744 2.485783 1.400693 31 C 8.831785 7.727028 6.620380 5.705290 4.230311 32 H 6.296458 7.324595 9.052131 9.462886 10.891553 33 H 5.009905 6.461257 8.795698 8.605138 9.779178 34 H 2.961347 3.057752 4.260597 4.670754 6.015663 35 H 4.873829 5.273128 6.684852 6.283229 6.990236 36 H 1.085481 2.132325 4.487219 3.913112 4.947102 37 H 4.931766 3.483124 1.080201 2.212886 2.944852 38 H 6.293071 4.840146 2.720981 2.734354 2.162509 39 H 8.228185 6.868501 5.066185 4.653942 3.406217 40 H 6.952717 6.157207 5.896900 4.634978 3.406528 41 H 4.473176 3.735632 4.040436 2.677108 2.147347 42 H 2.749370 4.142417 6.477060 6.199366 7.345252 43 H 3.085970 4.116794 6.094644 6.138815 7.416097 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407577 1.400214 0.000000 29 C 2.790507 2.428052 1.399025 0.000000 30 C 2.416060 2.790888 2.407813 1.386855 0.000000 31 C 3.721762 2.455702 1.438057 2.455540 3.722724 32 H 11.916112 13.235513 13.615029 12.739720 11.364392 33 H 11.057320 12.180327 12.165660 11.024984 9.775943 34 H 6.946311 8.224079 8.670605 7.957278 6.628120 35 H 8.117679 8.970387 8.837273 7.823857 6.834436 36 H 6.265472 7.330763 7.315069 6.230875 4.940100 37 H 2.911067 4.244844 5.281521 5.311091 4.313298 38 H 1.084597 2.133310 3.385916 3.875014 3.404043 39 H 2.148983 1.084103 2.156822 3.408812 3.874965 40 H 3.874757 3.408988 2.155615 1.084272 2.150318 41 H 3.394556 3.874285 3.393690 2.147456 1.083459 42 H 8.603856 9.719839 9.745703 8.662550 7.394299 43 H 8.505991 9.723168 9.978005 9.075583 7.760677 31 32 33 34 35 31 C 0.000000 32 H 15.027649 0.000000 33 H 13.456294 4.168931 0.000000 34 H 10.066811 5.524531 6.138602 0.000000 35 H 9.961627 7.870883 7.043300 4.187611 0.000000 36 H 8.634551 6.862463 4.863727 3.972116 5.119884 37 H 6.623672 9.747239 9.773207 4.953057 7.479129 38 H 4.586912 11.771686 11.267461 6.840478 8.495201 39 H 2.674263 14.050104 13.158389 9.008245 9.892207 40 H 2.674098 13.213159 11.209544 8.572364 7.981812 41 H 4.600144 10.734740 8.895289 6.227276 6.143195 42 H 11.054525 5.193422 2.567397 4.798427 6.242594 43 H 11.340391 4.814075 3.508398 4.759194 7.299137 36 37 38 39 40 36 H 0.000000 37 H 5.560324 0.000000 38 H 6.613758 2.249070 0.000000 39 H 8.329297 4.696607 2.460123 0.000000 40 H 6.554139 6.333184 4.959233 4.301859 0.000000 41 H 4.139155 4.787562 4.296372 4.958376 2.482562 42 H 2.484145 7.483915 8.830690 10.686096 8.931517 43 H 3.239003 6.972951 8.531502 10.589642 9.517949 41 42 43 41 H 0.000000 42 H 6.580473 0.000000 43 H 7.137883 1.780294 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277643 0.0638044 0.0618866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5083243174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.006181 -0.002130 0.001324 Rot= 1.000000 0.000035 0.000037 -0.000164 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2458 1738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2811 1252. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408041 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038804 -0.000104466 0.000028774 2 9 0.000004615 -0.000030199 -0.000007091 3 9 -0.000005197 -0.000014553 0.000096690 4 8 -0.000027506 -0.000189362 -0.000291339 5 1 -0.000029309 0.000064093 0.000311052 6 7 0.000143123 0.000081700 -0.000217955 7 7 0.000110257 -0.000035605 -0.000043107 8 7 0.000025832 0.000077189 -0.000117717 9 7 0.000040278 0.000087064 -0.000000194 10 7 -0.000021612 0.000078336 0.000134314 11 6 -0.000159817 -0.000092034 0.000115379 12 6 -0.000093910 0.000029740 0.000107441 13 6 0.000057219 0.000008224 0.000006356 14 6 0.000140916 0.000180453 0.000015619 15 6 -0.000130664 -0.000087179 0.000229479 16 6 0.000095854 0.000121462 0.000025489 17 6 -0.000074723 -0.000045225 -0.000099181 18 6 -0.000088617 0.000100668 0.000104749 19 6 0.000114671 -0.000092027 -0.000189720 20 6 -0.000024601 0.000083924 -0.000002226 21 6 -0.000051831 -0.000022986 -0.000172038 22 6 0.000011041 0.000079470 0.000012852 23 6 -0.000009682 -0.000040534 -0.000035691 24 6 -0.000023935 -0.000056481 0.000028879 25 6 0.000003290 0.000015167 -0.000026218 26 6 -0.000019471 -0.000121314 -0.000032853 27 6 -0.000066128 -0.000038193 0.000143407 28 6 0.000018286 0.000001305 -0.000028169 29 6 0.000034914 0.000146965 0.000020131 30 6 0.000016646 0.000030272 0.000008935 31 6 0.000029124 -0.000145423 -0.000203895 32 1 0.000001685 0.000008075 0.000030430 33 1 0.000005520 -0.000051484 0.000039933 34 1 0.000005083 0.000013803 0.000017685 35 1 0.000022627 -0.000023786 0.000040365 36 1 0.000013277 -0.000030753 -0.000040978 37 1 0.000017661 0.000021300 -0.000017212 38 1 -0.000003432 0.000051160 0.000030177 39 1 0.000013402 -0.000010219 -0.000041356 40 1 0.000005992 -0.000029273 -0.000026019 41 1 -0.000015118 0.000004482 0.000039675 42 1 0.000034381 -0.000052257 0.000017548 43 1 -0.000081337 0.000028501 -0.000012401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311052 RMS 0.000085470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319021 RMS 0.000044736 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= -3.69D-06 DEPred=-3.16D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.6743D-01 7.5405D-02 Trust test= 1.17D+00 RLast= 2.51D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00854 0.01047 0.01100 0.01127 Eigenvalues --- 0.01440 0.01558 0.01578 0.01619 0.01694 Eigenvalues --- 0.01783 0.01789 0.01846 0.01925 0.02050 Eigenvalues --- 0.02091 0.02100 0.02104 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02322 0.02357 0.02381 0.02472 0.02496 Eigenvalues --- 0.02522 0.02593 0.02632 0.02838 0.02918 Eigenvalues --- 0.03450 0.04703 0.05639 0.05780 0.06697 Eigenvalues --- 0.08040 0.09143 0.09333 0.11384 0.12724 Eigenvalues --- 0.13549 0.15715 0.15844 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16028 0.16169 Eigenvalues --- 0.16327 0.17891 0.18150 0.20568 0.20996 Eigenvalues --- 0.22023 0.22525 0.23005 0.23114 0.23298 Eigenvalues --- 0.23862 0.24240 0.24424 0.24577 0.24646 Eigenvalues --- 0.24986 0.25002 0.25176 0.25772 0.26140 Eigenvalues --- 0.29507 0.30164 0.30283 0.31221 0.32722 Eigenvalues --- 0.33175 0.33464 0.34209 0.34434 0.35011 Eigenvalues --- 0.35060 0.35105 0.35227 0.35271 0.35306 Eigenvalues --- 0.35395 0.35437 0.35544 0.35574 0.35662 Eigenvalues --- 0.35916 0.35951 0.36458 0.39858 0.41868 Eigenvalues --- 0.42492 0.43095 0.44844 0.45877 0.46357 Eigenvalues --- 0.46680 0.47841 0.48028 0.48578 0.49063 Eigenvalues --- 0.50067 0.51444 0.52001 0.53976 0.54600 Eigenvalues --- 0.55174 0.56861 0.58041 0.59740 0.61343 Eigenvalues --- 0.62608 0.65619 1.30361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.69136816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26503 0.27038 -0.52290 -0.07740 -0.07100 RFO-DIIS coefs: 0.04921 0.03358 0.05399 -0.00088 Iteration 1 RMS(Cart)= 0.00216608 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29466 0.00010 0.00012 0.00018 0.00029 3.29495 R2 3.23929 -0.00005 0.00015 -0.00019 -0.00004 3.23925 R3 2.53585 0.00001 -0.00082 0.00044 -0.00038 2.53547 R4 2.54953 -0.00004 0.00077 -0.00045 0.00032 2.54985 R5 1.84875 -0.00032 0.00068 -0.00076 -0.00009 1.84866 R6 2.60604 0.00013 0.00020 0.00005 0.00024 2.60628 R7 2.56066 0.00016 -0.00020 0.00032 0.00011 2.56077 R8 2.49858 0.00013 -0.00055 0.00040 -0.00014 2.49843 R9 2.55178 -0.00003 0.00073 -0.00051 0.00022 2.55201 R10 2.49621 -0.00007 -0.00008 -0.00003 -0.00010 2.49611 R11 2.53402 -0.00006 0.00047 -0.00031 0.00016 2.53418 R12 2.74953 0.00008 -0.00030 0.00022 -0.00008 2.74946 R13 2.45767 0.00005 -0.00032 0.00022 -0.00010 2.45757 R14 2.60348 0.00008 0.00035 -0.00013 0.00022 2.60370 R15 2.18827 0.00016 -0.00007 0.00012 0.00005 2.18831 R16 2.04165 -0.00003 0.00008 -0.00010 -0.00002 2.04163 R17 2.04170 -0.00003 0.00004 -0.00008 -0.00003 2.04167 R18 2.86548 0.00006 0.00059 -0.00026 0.00033 2.86581 R19 2.05446 -0.00003 -0.00002 -0.00007 -0.00009 2.05437 R20 2.06624 -0.00007 -0.00006 -0.00009 -0.00015 2.06609 R21 2.94753 0.00005 -0.00029 0.00061 0.00032 2.94785 R22 2.77785 -0.00004 -0.00028 0.00002 -0.00025 2.77759 R23 2.80072 -0.00008 -0.00032 -0.00012 -0.00044 2.80028 R24 2.78110 -0.00000 0.00011 -0.00015 -0.00004 2.78106 R25 2.98237 -0.00011 0.00011 -0.00023 -0.00012 2.98225 R26 2.54444 0.00003 0.00034 -0.00014 0.00020 2.54465 R27 2.04656 -0.00001 0.00004 -0.00004 -0.00000 2.04656 R28 2.74633 0.00006 -0.00024 0.00004 -0.00019 2.74614 R29 2.54316 0.00009 0.00004 0.00023 0.00027 2.54343 R30 2.05713 -0.00002 0.00020 -0.00013 0.00007 2.05720 R31 2.51869 -0.00005 -0.00021 0.00020 -0.00001 2.51868 R32 2.79240 0.00003 0.00005 0.00007 0.00012 2.79251 R33 2.05126 -0.00003 0.00003 -0.00006 -0.00003 2.05123 R34 2.58550 0.00002 -0.00007 0.00008 0.00000 2.58550 R35 2.04128 -0.00003 0.00011 -0.00013 -0.00002 2.04126 R36 2.78755 0.00002 -0.00010 0.00010 -0.00000 2.78754 R37 2.64810 0.00007 -0.00002 0.00010 0.00008 2.64818 R38 2.64693 0.00007 0.00043 -0.00016 0.00027 2.64720 R39 2.61847 0.00002 -0.00035 0.00025 -0.00010 2.61837 R40 2.04959 -0.00006 0.00012 -0.00017 -0.00005 2.04954 R41 2.64602 0.00003 0.00026 -0.00012 0.00014 2.64616 R42 2.04866 -0.00003 0.00012 -0.00012 -0.00001 2.04865 R43 2.64377 0.00005 0.00012 -0.00001 0.00011 2.64388 R44 2.71753 -0.00009 -0.00021 -0.00002 -0.00023 2.71730 R45 2.62078 -0.00002 -0.00042 0.00022 -0.00020 2.62058 R46 2.04898 -0.00003 0.00017 -0.00015 0.00002 2.04899 R47 2.04744 -0.00003 -0.00005 -0.00002 -0.00007 2.04737 A1 1.55381 0.00000 0.00036 -0.00029 0.00007 1.55388 A2 1.86967 0.00001 -0.00038 0.00031 -0.00007 1.86960 A3 1.79509 -0.00011 0.00130 -0.00105 0.00025 1.79534 A4 1.79505 0.00003 0.00061 -0.00046 0.00015 1.79520 A5 1.91217 0.00002 -0.00037 0.00026 -0.00011 1.91206 A6 2.09846 -0.00005 -0.00044 0.00006 -0.00039 2.09807 A7 2.27254 0.00003 0.00082 -0.00032 0.00050 2.27304 A8 1.94943 -0.00005 0.00025 -0.00024 0.00001 1.94943 A9 1.99839 0.00003 -0.00100 0.00079 -0.00021 1.99818 A10 2.15970 0.00001 0.00059 -0.00037 0.00022 2.15992 A11 2.12509 -0.00003 0.00041 -0.00042 -0.00001 2.12509 A12 1.92406 0.00004 -0.00054 0.00045 -0.00009 1.92397 A13 2.21671 0.00003 0.00027 -0.00005 0.00022 2.21694 A14 2.14240 -0.00007 0.00026 -0.00039 -0.00013 2.14227 A15 1.92419 0.00005 -0.00049 0.00016 -0.00033 1.92385 A16 1.88735 -0.00000 0.00023 0.00015 0.00038 1.88773 A17 1.90467 -0.00001 0.00011 -0.00009 0.00002 1.90469 A18 1.96220 0.00001 0.00032 0.00008 0.00039 1.96259 A19 1.87452 -0.00005 -0.00050 -0.00008 -0.00058 1.87395 A20 1.91040 0.00000 0.00033 -0.00023 0.00010 1.91050 A21 1.98061 -0.00003 -0.00070 0.00015 -0.00054 1.98007 A22 2.00624 -0.00002 -0.00037 0.00012 -0.00025 2.00599 A23 2.00225 -0.00003 0.00022 -0.00008 0.00014 2.00239 A24 2.11588 0.00006 0.00058 -0.00010 0.00048 2.11636 A25 2.10682 0.00006 0.00057 -0.00003 0.00054 2.10736 A26 2.03376 0.00004 -0.00075 0.00017 -0.00058 2.03318 A27 2.14949 -0.00003 -0.00020 -0.00019 -0.00039 2.14910 A28 1.94674 -0.00002 0.00053 -0.00018 0.00035 1.94709 A29 2.07474 0.00001 -0.00005 0.00032 0.00027 2.07502 A30 2.10556 0.00002 0.00015 0.00004 0.00019 2.10575 A31 2.09922 0.00008 0.00024 0.00010 0.00034 2.09956 A32 2.08565 -0.00005 -0.00007 -0.00008 -0.00015 2.08550 A33 2.09820 -0.00003 -0.00018 -0.00001 -0.00019 2.09801 A34 2.11003 -0.00001 0.00066 -0.00045 0.00020 2.11023 A35 2.07349 0.00007 0.00002 0.00016 0.00018 2.07367 A36 2.08246 -0.00006 -0.00066 0.00018 -0.00048 2.08198 A37 2.01696 -0.00004 0.00074 -0.00023 0.00052 2.01748 A38 2.06536 0.00002 -0.00055 0.00019 -0.00036 2.06500 A39 2.18151 0.00002 0.00001 -0.00010 -0.00009 2.18143 A40 2.15396 0.00002 -0.00038 -0.00016 -0.00054 2.15342 A41 2.06185 -0.00006 -0.00038 -0.00008 -0.00045 2.06140 A42 2.12891 0.00004 0.00008 -0.00015 -0.00007 2.12884 A43 2.08361 0.00001 0.00037 0.00027 0.00065 2.08426 A44 2.18380 -0.00000 -0.00024 0.00029 0.00005 2.18385 A45 2.03302 -0.00005 0.00015 -0.00033 -0.00019 2.03283 A46 2.12843 -0.00004 -0.00028 0.00005 -0.00023 2.12820 A47 1.93566 -0.00000 0.00037 -0.00033 0.00004 1.93570 A48 1.94916 0.00004 0.00006 0.00005 0.00011 1.94927 A49 1.99287 0.00001 -0.00035 0.00026 -0.00009 1.99278 A50 2.19280 -0.00006 -0.00021 0.00006 -0.00015 2.19264 A51 2.09745 0.00005 0.00055 -0.00032 0.00024 2.09769 A52 1.93179 0.00002 -0.00037 0.00032 -0.00005 1.93174 A53 2.10081 -0.00001 0.00083 -0.00052 0.00031 2.10112 A54 2.25058 -0.00001 -0.00046 0.00020 -0.00026 2.25031 A55 1.99682 0.00002 0.00011 -0.00005 0.00006 1.99688 A56 2.07865 0.00001 -0.00001 0.00002 0.00001 2.07867 A57 2.20769 -0.00003 -0.00010 0.00003 -0.00007 2.20762 A58 2.11631 -0.00004 -0.00007 -0.00003 -0.00010 2.11621 A59 2.08744 0.00002 -0.00005 0.00007 0.00002 2.08746 A60 2.07943 0.00002 0.00011 -0.00003 0.00008 2.07951 A61 2.10647 -0.00002 -0.00006 0.00001 -0.00005 2.10643 A62 2.10069 0.00003 -0.00012 0.00017 0.00005 2.10074 A63 2.07598 -0.00002 0.00018 -0.00018 -0.00000 2.07598 A64 2.08717 -0.00004 0.00011 -0.00017 -0.00006 2.08711 A65 2.10237 -0.00001 0.00013 -0.00012 0.00000 2.10237 A66 2.09364 0.00005 -0.00024 0.00029 0.00005 2.09370 A67 2.09990 0.00009 -0.00018 0.00030 0.00012 2.10002 A68 2.09104 -0.00006 0.00000 -0.00010 -0.00010 2.09094 A69 2.09225 -0.00003 0.00017 -0.00019 -0.00002 2.09223 A70 2.08747 -0.00006 0.00022 -0.00027 -0.00005 2.08742 A71 2.09319 0.00005 -0.00031 0.00032 0.00002 2.09321 A72 2.10253 0.00000 0.00008 -0.00005 0.00003 2.10256 A73 2.10591 0.00001 -0.00021 0.00017 -0.00005 2.10587 A74 2.07837 0.00002 -0.00016 0.00016 0.00000 2.07837 A75 2.09890 -0.00004 0.00037 -0.00032 0.00005 2.09895 A76 3.14105 0.00006 -0.00096 0.00067 -0.00029 3.14076 A77 3.14132 0.00001 -0.00002 0.00046 0.00044 3.14176 D1 0.00840 0.00001 0.00007 0.00020 0.00027 0.00867 D2 3.13705 0.00000 -0.00038 0.00034 -0.00004 3.13702 D3 -0.00961 -0.00001 -0.00002 -0.00022 -0.00024 -0.00986 D4 3.12764 -0.00000 0.00006 -0.00013 -0.00007 3.12757 D5 -0.90181 0.00001 -0.00173 0.00089 -0.00085 -0.90265 D6 1.64022 0.00005 -0.00222 0.00110 -0.00112 1.63910 D7 2.86129 -0.00002 -0.00208 0.00084 -0.00124 2.86005 D8 -0.00599 -0.00004 -0.00004 -0.00062 -0.00066 -0.00665 D9 3.13467 0.00000 0.00024 -0.00017 0.00008 3.13474 D10 0.00500 0.00003 -0.00016 0.00038 0.00023 0.00523 D11 -3.13074 -0.00001 0.00067 -0.00069 -0.00002 -3.13076 D12 -0.00100 -0.00002 -0.00030 -0.00032 -0.00062 -0.00162 D13 3.13449 -0.00001 0.00112 -0.00058 0.00054 3.13503 D14 0.00442 0.00004 0.00021 0.00059 0.00080 0.00522 D15 -3.13626 -0.00000 -0.00007 0.00015 0.00008 -3.13618 D16 -0.00269 -0.00000 0.00030 -0.00005 0.00025 -0.00243 D17 3.13335 0.00003 -0.00049 0.00097 0.00048 3.13384 D18 -3.13738 -0.00002 -0.00129 0.00024 -0.00105 -3.13843 D19 -0.00134 0.00002 -0.00208 0.00126 -0.00082 -0.00216 D20 -0.81901 -0.00000 -0.00113 0.00023 -0.00090 -0.81991 D21 -2.97062 -0.00004 -0.00137 -0.00006 -0.00143 -2.97205 D22 1.23582 -0.00004 -0.00196 0.00018 -0.00178 1.23404 D23 2.31506 0.00002 0.00061 -0.00009 0.00051 2.31557 D24 0.16345 -0.00002 0.00037 -0.00039 -0.00001 0.16344 D25 -1.91329 -0.00002 -0.00022 -0.00014 -0.00037 -1.91366 D26 -0.00465 -0.00001 -0.00010 -0.00012 -0.00022 -0.00487 D27 -3.13409 -0.00000 0.00033 -0.00025 0.00008 -3.13401 D28 -0.00308 0.00000 0.00008 -0.00006 0.00002 -0.00306 D29 -3.13769 0.00000 -0.00024 0.00024 0.00000 -3.13769 D30 1.20612 -0.00001 0.00108 0.00004 0.00111 1.20723 D31 -1.29405 -0.00002 0.00200 -0.00028 0.00172 -1.29233 D32 -2.59809 -0.00002 0.00127 0.00008 0.00134 -2.59674 D33 -2.96972 0.00003 0.00124 0.00039 0.00164 -2.96809 D34 0.81329 0.00002 0.00216 0.00007 0.00224 0.81553 D35 -0.49074 0.00002 0.00144 0.00043 0.00187 -0.48887 D36 -0.86722 0.00000 0.00151 0.00010 0.00161 -0.86561 D37 2.91579 -0.00001 0.00243 -0.00022 0.00222 2.91801 D38 1.61176 -0.00001 0.00171 0.00014 0.00184 1.61360 D39 -0.03632 -0.00004 0.00013 -0.00051 -0.00038 -0.03670 D40 -2.56200 -0.00001 0.00071 -0.00010 0.00061 -2.56139 D41 2.45516 -0.00002 -0.00091 -0.00018 -0.00109 2.45407 D42 -0.07052 0.00000 -0.00032 0.00023 -0.00009 -0.07061 D43 0.07253 0.00001 0.00014 0.00004 0.00017 0.07271 D44 2.66893 -0.00001 0.00012 0.00003 0.00015 2.66909 D45 -2.39883 0.00001 0.00026 -0.00009 0.00017 -2.39866 D46 0.19757 -0.00000 0.00024 -0.00009 0.00015 0.19772 D47 -2.88145 0.00003 0.00274 0.00047 0.00321 -2.87824 D48 0.27620 0.00002 0.00332 -0.00009 0.00323 0.27943 D49 -0.28666 0.00000 0.00203 0.00009 0.00212 -0.28454 D50 2.87099 -0.00001 0.00261 -0.00047 0.00214 2.87313 D51 2.28763 0.00002 0.00312 0.00039 0.00350 2.29113 D52 -0.83790 0.00001 0.00370 -0.00017 0.00352 -0.83438 D53 0.07785 -0.00004 -0.00427 -0.00064 -0.00491 0.07294 D54 3.08004 -0.00003 -0.00360 -0.00033 -0.00393 3.07611 D55 -2.47454 -0.00003 -0.00333 -0.00035 -0.00369 -2.47822 D56 0.52766 -0.00002 -0.00265 -0.00004 -0.00270 0.52495 D57 1.24573 -0.00005 -0.00437 -0.00076 -0.00513 1.24060 D58 -2.03527 -0.00004 -0.00369 -0.00045 -0.00415 -2.03941 D59 -0.20250 0.00000 -0.00071 -0.00045 -0.00116 -0.20366 D60 -2.55466 -0.00000 -0.00097 -0.00016 -0.00113 -2.55579 D61 2.31922 0.00001 0.00059 -0.00018 0.00041 2.31962 D62 -0.03294 0.00000 0.00033 0.00010 0.00044 -0.03250 D63 3.13507 -0.00000 -0.00105 0.00050 -0.00054 3.13453 D64 -0.20720 -0.00001 -0.00093 -0.00014 -0.00107 -0.20827 D65 -0.02270 0.00000 -0.00163 0.00106 -0.00056 -0.02326 D66 2.91822 -0.00000 -0.00151 0.00042 -0.00109 2.91713 D67 -2.83362 0.00001 0.00071 -0.00057 0.00015 -2.83347 D68 0.50746 0.00001 -0.00037 0.00015 -0.00021 0.50724 D69 0.50443 0.00002 0.00052 0.00013 0.00066 0.50509 D70 -2.43768 0.00002 -0.00056 0.00086 0.00030 -2.43738 D71 -0.26632 -0.00006 -0.00139 -0.00010 -0.00149 -0.26781 D72 2.66073 -0.00006 -0.00029 -0.00085 -0.00113 2.65961 D73 2.73740 0.00005 0.00313 0.00041 0.00353 2.74094 D74 -0.25923 0.00005 0.00247 0.00008 0.00254 -0.25669 D75 -0.11680 -0.00002 0.00188 -0.00027 0.00161 -0.11519 D76 3.01114 -0.00003 0.00140 -0.00012 0.00128 3.01242 D77 1.20098 0.00002 0.00149 0.00027 0.00177 1.20275 D78 -1.95426 0.00002 0.00101 0.00043 0.00144 -1.95282 D79 -2.73538 0.00001 0.00187 -0.00016 0.00171 -2.73367 D80 0.39257 0.00001 0.00139 -0.00001 0.00138 0.39394 D81 0.00935 0.00001 -0.00003 0.00021 0.00018 0.00953 D82 -3.13983 0.00000 0.00032 -0.00011 0.00020 -3.13963 D83 -3.12743 -0.00000 -0.00012 0.00011 -0.00001 -3.12744 D84 0.00657 -0.00000 0.00023 -0.00022 0.00001 0.00658 D85 -3.01922 -0.00001 -0.00047 -0.00042 -0.00089 -3.02011 D86 0.12340 -0.00001 -0.00035 -0.00058 -0.00093 0.12247 D87 0.13028 -0.00001 -0.00084 -0.00008 -0.00091 0.12937 D88 -3.01028 -0.00001 -0.00072 -0.00024 -0.00095 -3.01124 D89 -3.13343 -0.00000 0.00001 -0.00008 -0.00007 -3.13351 D90 0.01682 -0.00000 -0.00012 -0.00007 -0.00019 0.01663 D91 0.00714 0.00000 -0.00011 0.00008 -0.00004 0.00710 D92 -3.12579 -0.00000 -0.00024 0.00009 -0.00015 -3.12594 D93 3.13497 0.00000 -0.00001 0.00009 0.00007 3.13504 D94 -0.00527 0.00000 -0.00009 0.00013 0.00004 -0.00523 D95 -0.00562 -0.00000 0.00010 -0.00007 0.00004 -0.00558 D96 3.13732 0.00000 0.00003 -0.00003 0.00000 3.13733 D97 -0.00367 -0.00000 0.00008 -0.00006 0.00002 -0.00365 D98 -3.14101 -0.00000 -0.00001 -0.00001 -0.00003 -3.14104 D99 3.12939 0.00000 0.00020 -0.00007 0.00013 3.12952 D100 -0.00796 0.00000 0.00010 -0.00002 0.00008 -0.00788 D101 -0.00140 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14073 0.00000 -0.00005 0.00004 -0.00001 -3.14074 D103 3.13597 0.00000 0.00006 -0.00002 0.00004 3.13601 D104 -0.00336 0.00000 0.00005 -0.00001 0.00004 -0.00332 D105 0.00289 0.00000 0.00003 -0.00002 0.00001 0.00290 D106 -3.14006 0.00000 -0.00005 0.00005 -0.00000 -3.14007 D107 -3.14096 0.00000 0.00004 -0.00003 0.00001 -3.14095 D108 -0.00074 0.00000 -0.00004 0.00004 0.00000 -0.00073 D109 0.00066 -0.00000 -0.00006 0.00004 -0.00002 0.00064 D110 3.14089 -0.00000 0.00001 -0.00000 0.00001 3.14090 D111 -3.13956 -0.00000 0.00002 -0.00003 -0.00001 -3.13957 D112 0.00067 -0.00000 0.00009 -0.00007 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000319 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.011255 0.000006 NO RMS Displacement 0.002166 0.000004 NO Predicted change in Energy=-1.545623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630439 5.305880 7.290069 2 9 0 -1.112444 7.941453 3.848795 3 9 0 3.893312 9.616283 3.875449 4 8 0 3.108820 5.622960 4.900964 5 1 0 3.247974 5.388161 3.961542 6 7 0 5.269385 7.447876 0.953222 7 7 0 4.341954 6.053893 2.457067 8 7 0 4.952999 7.082320 3.083737 9 7 0 2.052608 7.541950 8.477785 10 7 0 -0.389466 9.408809 15.447655 11 6 0 4.555357 6.318850 1.180749 12 6 0 5.497738 7.902696 2.173459 13 6 0 4.939029 7.166942 4.536157 14 6 0 3.537559 6.923869 5.062118 15 6 0 2.422252 8.005749 4.924188 16 6 0 1.063557 7.515926 4.592711 17 6 0 0.119292 8.372902 4.160038 18 6 0 0.354100 9.802966 4.267534 19 6 0 1.643082 10.186312 4.211979 20 6 0 2.665571 9.345199 4.365181 21 6 0 3.074323 7.575617 6.295432 22 6 0 2.290329 6.918209 7.361672 23 6 0 0.994212 5.527631 8.866240 24 6 0 1.318057 6.766514 9.348141 25 6 0 0.951163 7.318529 10.665943 26 6 0 0.332209 6.523901 11.640245 27 6 0 -0.016085 7.056928 12.870857 28 6 0 0.257904 8.402749 13.143819 29 6 0 0.880855 9.205856 12.182371 30 6 0 1.223402 8.662242 10.953462 31 6 0 -0.100570 8.960516 14.419770 32 1 0 4.182796 5.675924 0.396485 33 1 0 6.034345 8.800811 2.443116 34 1 0 0.830931 6.465344 4.715338 35 1 0 -0.474354 10.440944 4.570433 36 1 0 3.703622 8.367038 6.690236 37 1 0 0.421851 4.743405 9.339740 38 1 0 0.125463 5.477465 11.443985 39 1 0 -0.494314 6.438626 13.622038 40 1 0 1.091327 10.246808 12.400971 41 1 0 1.705579 9.274574 10.200895 42 1 0 5.326679 8.141403 4.822512 43 1 0 5.582160 6.383972 4.946898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.129524 0.000000 3 F 5.946410 5.278575 0.000000 4 O 2.827361 4.929659 4.196873 0.000000 5 H 3.701660 5.054232 4.277954 0.978268 0.000000 6 N 7.614835 7.025361 3.890370 4.856236 4.168754 7 N 5.591936 5.937192 3.860532 2.771093 1.975711 8 N 5.646979 6.173575 2.858446 2.972044 2.558872 9 N 2.566886 5.621806 5.373318 4.194253 5.144333 10 N 9.352018 11.713641 12.341036 11.738967 12.701472 11 C 6.848726 6.471111 4.309615 4.051757 3.210645 12 C 6.919476 6.819293 2.899541 4.282921 3.818581 13 C 4.689814 6.139435 2.743963 2.422113 2.520697 14 C 3.349442 4.912246 2.963754 1.379186 1.911420 15 C 3.676092 3.695223 2.420266 2.479839 2.908655 16 C 3.532903 2.338688 3.596314 2.803826 3.114071 17 C 4.635438 1.341712 3.983744 4.128975 4.328595 18 C 5.566735 2.406517 3.565753 5.046005 5.287593 19 C 5.770045 3.572705 2.345574 4.842239 5.065634 20 C 5.093384 4.063318 1.349323 3.786634 4.019984 21 C 2.868068 4.863012 3.269767 2.399709 3.203461 22 C 1.743613 4.996618 4.690726 2.898738 3.849547 23 C 1.714138 5.953091 7.073178 4.494893 5.399533 24 C 2.542969 6.126224 6.686065 4.928684 5.885566 25 C 3.988570 7.149826 7.748981 6.384780 7.345111 26 C 4.700320 8.050042 9.084951 7.344329 8.291808 27 C 6.076381 9.131374 10.136619 8.679890 9.634042 28 C 6.763197 9.406812 10.029534 9.154213 10.116446 29 C 6.301294 8.661434 8.845807 8.415454 9.368035 30 C 4.985107 7.513455 7.624754 7.030275 7.981569 31 C 8.196670 10.668078 11.294416 10.585232 11.547685 32 H 7.360228 6.714956 5.264354 4.631043 3.696800 33 H 7.423064 7.334236 2.701962 4.969754 4.660006 34 H 2.934759 2.589691 4.473479 2.435743 2.751478 35 H 6.180247 2.678689 4.498841 6.013431 6.305322 36 H 3.745474 5.607976 3.085389 3.329452 4.065353 37 H 2.445039 6.536976 8.102744 5.262714 6.109640 38 H 4.421472 8.080258 9.413248 7.192546 8.108330 39 H 6.774328 9.907414 11.150998 9.471273 10.413135 40 H 7.129147 9.127485 8.996288 9.038825 9.974044 41 H 4.922305 7.075849 6.701806 6.587309 7.510840 42 H 5.271738 6.515398 2.264231 3.356726 3.555647 43 H 4.718987 6.960554 3.801059 2.588178 2.722314 6 7 8 9 10 6 N 0.000000 7 N 2.250526 0.000000 8 N 2.184680 1.350464 0.000000 9 N 8.183859 6.610935 6.141602 0.000000 10 N 15.682998 14.226636 13.668246 7.617610 0.000000 11 C 1.355103 1.320883 2.088629 7.810663 15.412454 12 C 1.322114 2.198713 1.341031 7.193301 14.599035 13 C 3.609084 2.432692 1.454950 4.899846 12.348264 14 C 4.489636 2.861852 2.437738 3.775432 11.377866 15 C 4.917922 3.685334 3.262616 3.602749 10.982609 16 C 5.562328 4.176889 4.194374 4.009078 11.114140 17 C 6.137003 5.109676 5.117495 4.803242 11.346464 18 C 6.378960 5.765095 5.472948 5.071818 11.211751 19 C 5.591833 5.238369 4.675815 5.035620 11.444483 20 C 4.692670 4.157386 3.463387 4.532211 11.496022 21 C 5.777008 4.319210 3.753365 2.409917 9.955984 22 C 7.086858 5.386219 5.041574 1.300490 8.875106 23 C 9.196754 7.249953 7.178188 2.308372 7.764866 24 C 9.303327 7.559013 7.249502 1.377819 6.863048 25 C 10.630179 8.971198 8.576732 2.459905 5.388073 26 C 11.808552 10.031437 9.740501 3.741304 4.831136 27 C 13.042970 11.333385 10.976345 4.879941 3.508653 28 C 13.215044 11.679181 11.180014 5.072851 2.595940 29 C 12.183739 10.793314 10.192002 4.226766 3.509556 30 C 10.855849 9.419001 8.850911 2.841059 4.832854 31 C 14.576434 13.087809 12.552762 6.477322 1.158004 32 H 2.151847 2.100998 3.129295 8.563128 16.167181 33 H 2.152994 3.226443 2.129064 7.338677 14.517336 34 H 5.900743 4.194802 4.475961 4.099705 11.195355 35 H 7.418437 6.849040 6.553379 5.482436 10.926411 36 H 6.017458 4.865987 4.027193 2.569425 9.722707 37 H 10.057159 8.028436 8.070899 3.351745 7.728574 38 H 11.848990 9.943629 9.786440 4.095648 5.634712 39 H 13.954845 12.173499 11.880377 5.845295 3.487959 40 H 12.503646 11.270685 10.570589 4.861246 3.489595 41 H 10.077549 8.791481 8.124386 2.468101 5.651170 42 H 3.931369 3.304952 2.069935 4.943673 12.131542 43 H 4.144776 2.801129 2.086840 5.125018 12.452946 11 12 13 14 15 11 C 0.000000 12 C 2.093352 0.000000 13 C 3.482130 2.536894 0.000000 14 C 4.057953 3.625569 1.516521 0.000000 15 C 4.626997 4.127438 2.681107 1.559936 0.000000 16 C 5.026643 5.065997 3.891565 2.586806 1.481842 17 C 5.724855 5.752849 4.982537 3.820733 2.454048 18 C 6.270395 5.869683 5.295503 4.365200 2.817522 19 C 5.712001 4.922280 4.481624 3.867210 2.422644 20 C 4.782331 3.860781 3.153197 2.666256 1.471672 21 C 5.471097 4.792763 2.595995 1.469839 1.578139 22 C 6.610097 6.178530 3.880852 2.616021 2.672354 23 C 8.507323 8.409280 6.082642 4.784291 4.870333 24 C 8.796977 8.380734 6.035475 4.829176 4.725072 25 C 10.196002 9.650641 7.314391 6.184501 5.966919 26 C 11.281759 10.872158 8.491429 7.328438 7.188156 27 C 12.573841 12.064489 9.697035 8.580356 8.366319 28 C 12.881219 12.167774 9.875829 8.846306 8.509075 29 C 11.952927 11.099196 8.893286 7.934958 7.516474 30 C 10.587697 9.794657 7.564629 6.563932 6.182262 31 C 14.280327 13.506746 11.238340 10.244490 9.871287 32 H 1.080382 3.137709 4.464517 4.872559 5.387736 33 H 3.152952 1.080404 2.872293 4.076275 4.453657 34 H 5.136743 5.505108 4.171429 2.767009 2.224583 35 H 7.333458 6.917663 6.326530 5.357893 3.800742 36 H 5.939274 4.882186 2.757992 2.181990 2.211643 37 H 9.281004 9.332810 7.025158 5.723646 5.843081 38 H 11.210081 10.985706 8.587365 7.379886 7.360382 39 H 13.427554 13.004543 10.611545 9.474371 9.306709 40 H 12.382316 11.380392 9.281470 8.419308 7.918080 41 H 9.910629 8.983443 6.854675 5.940454 5.474228 42 H 4.144764 2.665281 1.087127 2.177326 2.909371 43 H 3.904158 3.163165 1.093328 2.117819 3.551859 16 17 18 19 20 16 C 0.000000 17 C 1.346570 0.000000 18 C 2.416531 1.453194 0.000000 19 C 2.758944 2.369197 1.345925 0.000000 20 C 2.442224 2.733310 2.358385 1.332826 0.000000 21 C 2.635528 3.731995 4.058703 3.633863 2.650352 22 C 3.086970 4.132795 4.652364 4.584757 3.874280 23 C 4.713934 5.568608 6.311603 6.617136 6.134068 24 C 4.820841 5.561828 5.996818 6.179063 5.770207 25 C 6.077479 6.643080 6.889742 7.096237 6.837118 26 C 7.154490 7.708284 8.069053 8.385153 8.144376 27 C 8.360862 8.810703 9.038525 9.355323 9.207279 28 C 8.634639 8.984901 8.986563 9.212904 9.151479 29 C 7.777673 8.101335 7.954789 8.066563 8.019544 30 C 6.465195 6.888642 6.838024 6.924342 6.778770 31 C 10.000657 10.278898 10.197272 10.427939 10.435242 32 H 5.542885 6.160364 6.832013 6.430532 5.613920 33 H 5.566006 6.174041 6.049627 4.932715 3.916546 34 H 1.082994 2.110348 3.401120 3.841688 3.432504 35 H 3.304753 2.190351 1.088623 2.162605 3.331953 36 H 3.477636 4.387410 4.376148 3.700992 2.727679 37 H 5.534704 6.331991 7.164568 7.576978 7.138419 38 H 7.209390 7.838334 8.382344 8.762325 8.457008 39 H 9.225849 9.677158 9.977241 10.351948 10.204040 40 H 8.272087 8.507018 8.178833 8.207782 8.238026 41 H 5.912425 6.310410 6.108230 6.058242 5.914569 42 H 4.314886 5.254460 5.272128 4.257146 2.956311 43 H 4.671675 5.866679 6.283603 5.523969 4.196874 21 22 23 24 25 21 C 0.000000 22 C 1.477735 0.000000 23 C 3.889751 2.424324 0.000000 24 C 3.613606 2.216840 1.368187 0.000000 25 C 4.865723 3.587733 2.539311 1.475105 0.000000 26 C 6.098551 4.721854 3.020912 2.506891 1.401358 27 C 7.283946 5.974103 4.404136 3.778069 2.421911 28 C 7.450958 6.306175 5.206356 4.267126 2.792135 29 C 6.490380 5.518976 4.953677 3.764890 2.422086 30 C 5.128733 4.132910 3.772905 2.485921 1.400838 31 C 8.831918 7.726848 6.620042 5.705049 4.230070 32 H 6.295643 7.323833 9.051287 9.461937 10.890517 33 H 5.010306 6.461736 8.796201 8.605876 9.780121 34 H 2.960104 3.055816 4.258632 4.668067 6.012659 35 H 4.876354 5.276755 6.689640 6.288137 6.995485 36 H 1.085464 2.132447 4.487552 3.913700 4.947892 37 H 4.932023 3.483352 1.080191 2.212742 2.944529 38 H 6.293299 4.840214 2.720665 2.734318 2.162556 39 H 8.228431 6.868509 5.065890 4.653859 3.406191 40 H 6.953067 6.157249 5.896982 4.635044 3.406580 41 H 4.473539 3.735717 4.040660 2.677261 2.147446 42 H 2.750039 4.142820 6.477176 6.200055 7.346288 43 H 3.086715 4.117365 6.094573 6.140020 7.418019 26 27 28 29 30 26 C 0.000000 27 C 1.385580 0.000000 28 C 2.407556 1.400290 0.000000 29 C 2.790662 2.428251 1.399083 0.000000 30 C 2.416278 2.791015 2.407735 1.386749 0.000000 31 C 3.721579 2.455589 1.437936 2.455472 3.722521 32 H 11.915042 13.234339 13.613776 12.738538 11.363357 33 H 11.058294 12.181404 12.166790 11.026133 9.777032 34 H 6.943089 8.220699 8.667248 7.954212 6.625299 35 H 8.122562 8.975445 8.842703 7.829664 6.840264 36 H 6.266272 7.331622 7.315941 6.231788 4.941025 37 H 2.910417 4.244168 5.280975 5.310810 4.313220 38 H 1.084568 2.133237 3.385891 3.875142 3.404245 39 H 2.148933 1.084100 2.156920 3.409002 3.875089 40 H 3.874920 3.409177 2.155684 1.084281 2.150250 41 H 3.394713 3.874374 3.393619 2.147357 1.083421 42 H 8.604797 9.720961 9.747048 8.664061 7.395722 43 H 8.507789 9.725346 9.980616 9.078402 7.763253 31 32 33 34 35 31 C 0.000000 32 H 15.026254 0.000000 33 H 13.457449 4.169154 0.000000 34 H 10.063279 5.523647 6.139456 0.000000 35 H 9.966987 7.862334 7.041212 4.186904 0.000000 36 H 8.635380 6.861706 4.863996 3.971022 5.123488 37 H 6.622964 9.746595 9.773743 4.951516 7.484078 38 H 4.586723 11.770667 11.268325 6.837271 8.499507 39 H 2.674199 14.048926 13.159468 9.004793 9.896995 40 H 2.674082 13.212034 11.210853 8.569494 7.987889 41 H 4.599969 10.733748 8.896393 6.224799 6.149360 42 H 11.055920 5.193916 2.568489 4.799210 6.245272 43 H 11.343162 4.813088 3.509203 4.757565 7.299460 36 37 38 39 40 36 H 0.000000 37 H 5.560630 0.000000 38 H 6.614452 2.248230 0.000000 39 H 8.330145 4.695871 2.460054 0.000000 40 H 6.555160 6.332992 4.959370 4.302036 0.000000 41 H 4.140111 4.787592 4.296519 4.958462 2.482515 42 H 2.484677 7.483922 8.831371 10.687145 8.933308 43 H 3.240476 6.972612 8.532845 10.591722 9.521150 41 42 43 41 H 0.000000 42 H 6.582055 0.000000 43 H 7.140584 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278555 0.0638018 0.0618862 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5220644564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.003464 -0.001116 0.000630 Rot= 1.000000 0.000017 0.000019 -0.000092 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2637 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2595 587. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408206 A.U. after 9 cycles NFock= 9 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 -0.000048952 -0.000081981 -0.000008754 2 9 -0.000106932 -0.000088079 -0.000017915 3 9 -0.000086710 -0.000044945 0.000102408 4 8 -0.000021474 -0.000092168 -0.000199142 5 1 -0.000006953 0.000050973 0.000267149 6 7 0.000074685 0.000118807 -0.000347851 7 7 0.000038153 0.000046959 0.000028255 8 7 0.000067892 -0.000044413 -0.000223028 9 7 -0.000005452 0.000067921 0.000061001 10 7 -0.000020011 0.000072495 0.000079610 11 6 -0.000004957 -0.000049459 0.000185095 12 6 -0.000135465 -0.000056526 0.000221450 13 6 -0.000082492 0.000030517 0.000023152 14 6 0.000197939 0.000039403 -0.000044065 15 6 -0.000122492 0.000003374 0.000224783 16 6 -0.000003897 0.000086149 -0.000004239 17 6 0.000145978 0.000040866 -0.000024837 18 6 -0.000111982 0.000058978 0.000043207 19 6 0.000060610 -0.000035173 -0.000117205 20 6 0.000107462 0.000055001 -0.000043618 21 6 -0.000092924 -0.000049103 -0.000107159 22 6 0.000015870 -0.000016569 0.000011902 23 6 0.000036054 0.000015333 -0.000023064 24 6 0.000000531 -0.000001329 -0.000006605 25 6 0.000015352 0.000081755 -0.000007140 26 6 0.000013817 -0.000076773 -0.000090919 27 6 -0.000056067 0.000050618 0.000172115 28 6 0.000021570 -0.000042249 -0.000100177 29 6 -0.000006728 0.000135175 0.000106072 30 6 0.000003091 -0.000128916 -0.000062302 31 6 0.000017045 -0.000118622 -0.000067074 32 1 0.000004058 0.000018699 0.000014586 33 1 0.000010579 -0.000033692 0.000022252 34 1 0.000002729 0.000008656 -0.000005151 35 1 0.000042602 -0.000009327 0.000030251 36 1 0.000012956 -0.000002300 -0.000042398 37 1 0.000021401 0.000000247 -0.000037469 38 1 -0.000002420 0.000035177 0.000024655 39 1 0.000012657 -0.000003319 -0.000034868 40 1 0.000002479 -0.000036285 -0.000022527 41 1 -0.000004199 0.000013810 0.000017845 42 1 0.000021357 -0.000025314 0.000004917 43 1 -0.000026758 0.000005628 -0.000003200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347851 RMS 0.000082631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270568 RMS 0.000043602 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= -1.65D-06 DEPred=-1.55D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.6743D-01 4.8016D-02 Trust test= 1.06D+00 RLast= 1.60D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00670 0.01048 0.01100 0.01125 Eigenvalues --- 0.01442 0.01511 0.01592 0.01678 0.01700 Eigenvalues --- 0.01785 0.01790 0.01835 0.01925 0.02027 Eigenvalues --- 0.02091 0.02100 0.02115 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02329 0.02358 0.02383 0.02455 0.02504 Eigenvalues --- 0.02525 0.02570 0.02637 0.02913 0.03264 Eigenvalues --- 0.03457 0.04682 0.05635 0.05764 0.06732 Eigenvalues --- 0.08118 0.09158 0.09344 0.11315 0.12738 Eigenvalues --- 0.13908 0.15764 0.15894 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16032 0.16072 Eigenvalues --- 0.16335 0.17915 0.17967 0.20452 0.20957 Eigenvalues --- 0.22019 0.22631 0.22987 0.23104 0.23304 Eigenvalues --- 0.23865 0.24184 0.24323 0.24505 0.24664 Eigenvalues --- 0.24996 0.25006 0.25094 0.25820 0.26213 Eigenvalues --- 0.29723 0.30089 0.30380 0.31397 0.33170 Eigenvalues --- 0.33352 0.33658 0.34264 0.34439 0.35020 Eigenvalues --- 0.35067 0.35098 0.35232 0.35279 0.35375 Eigenvalues --- 0.35406 0.35438 0.35530 0.35602 0.35661 Eigenvalues --- 0.35917 0.35954 0.36508 0.39990 0.41880 Eigenvalues --- 0.42493 0.43176 0.44889 0.45827 0.46316 Eigenvalues --- 0.46740 0.47809 0.48061 0.48879 0.49325 Eigenvalues --- 0.50436 0.51509 0.51812 0.53840 0.54607 Eigenvalues --- 0.55039 0.56965 0.58213 0.59706 0.62380 Eigenvalues --- 0.63951 0.68572 1.29816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.38336484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31903 0.03327 -0.23181 -0.27550 0.05483 RFO-DIIS coefs: 0.00870 0.06964 0.00896 0.00541 0.00747 Iteration 1 RMS(Cart)= 0.00144504 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29495 0.00004 0.00032 -0.00004 0.00027 3.29523 R2 3.23925 -0.00004 0.00000 -0.00009 -0.00009 3.23917 R3 2.53547 0.00013 -0.00054 0.00040 -0.00014 2.53533 R4 2.54985 -0.00013 0.00043 -0.00034 0.00009 2.54994 R5 1.84866 -0.00027 0.00003 -0.00035 -0.00033 1.84833 R6 2.60628 0.00004 0.00035 -0.00010 0.00025 2.60653 R7 2.56077 0.00011 0.00008 0.00013 0.00021 2.56098 R8 2.49843 0.00016 -0.00028 0.00035 0.00007 2.49850 R9 2.55201 -0.00013 0.00037 -0.00030 0.00007 2.55207 R10 2.49611 -0.00003 -0.00012 0.00001 -0.00011 2.49600 R11 2.53418 -0.00010 0.00029 -0.00030 -0.00001 2.53417 R12 2.74946 0.00010 -0.00009 0.00013 0.00004 2.74949 R13 2.45757 0.00006 -0.00015 0.00013 -0.00002 2.45755 R14 2.60370 -0.00001 0.00036 -0.00020 0.00016 2.60386 R15 2.18831 0.00010 0.00003 0.00003 0.00007 2.18838 R16 2.04163 -0.00002 -0.00003 -0.00000 -0.00003 2.04160 R17 2.04167 -0.00002 -0.00004 0.00000 -0.00004 2.04163 R18 2.86581 -0.00000 0.00046 -0.00029 0.00017 2.86598 R19 2.05437 -0.00001 -0.00005 -0.00002 -0.00007 2.05430 R20 2.06609 -0.00002 -0.00020 0.00008 -0.00012 2.06597 R21 2.94785 0.00006 -0.00035 0.00053 0.00019 2.94804 R22 2.77759 -0.00002 -0.00012 0.00003 -0.00009 2.77750 R23 2.80028 -0.00005 -0.00017 -0.00006 -0.00023 2.80005 R24 2.78106 -0.00001 0.00018 -0.00004 0.00013 2.78119 R25 2.98225 -0.00007 -0.00038 -0.00012 -0.00050 2.98175 R26 2.54465 -0.00003 0.00022 -0.00015 0.00007 2.54472 R27 2.04656 -0.00001 0.00000 -0.00000 0.00000 2.04656 R28 2.74614 0.00003 0.00010 -0.00005 0.00005 2.74619 R29 2.54343 0.00006 -0.00003 0.00011 0.00007 2.54350 R30 2.05720 -0.00003 0.00008 -0.00009 -0.00001 2.05719 R31 2.51868 -0.00000 -0.00031 0.00016 -0.00015 2.51853 R32 2.79251 0.00000 0.00013 -0.00005 0.00008 2.79259 R33 2.05123 -0.00001 -0.00005 0.00002 -0.00003 2.05120 R34 2.58550 0.00002 -0.00002 0.00003 0.00000 2.58550 R35 2.04126 -0.00003 0.00001 -0.00005 -0.00004 2.04122 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78756 R37 2.64818 0.00003 0.00011 -0.00003 0.00008 2.64826 R38 2.64720 -0.00005 0.00043 -0.00031 0.00012 2.64732 R39 2.61837 0.00008 -0.00022 0.00024 0.00002 2.61839 R40 2.04954 -0.00004 -0.00003 -0.00005 -0.00008 2.04945 R41 2.64616 -0.00004 0.00024 -0.00020 0.00005 2.64621 R42 2.04865 -0.00003 0.00002 -0.00006 -0.00004 2.04861 R43 2.64388 0.00000 0.00015 -0.00008 0.00007 2.64395 R44 2.71730 -0.00000 -0.00031 0.00017 -0.00015 2.71716 R45 2.62058 0.00007 -0.00033 0.00027 -0.00006 2.62051 R46 2.04899 -0.00004 0.00006 -0.00010 -0.00004 2.04896 R47 2.04737 -0.00001 -0.00010 0.00005 -0.00005 2.04732 A1 1.55388 -0.00005 0.00025 -0.00026 -0.00002 1.55386 A2 1.86960 0.00001 -0.00014 0.00021 0.00008 1.86968 A3 1.79534 -0.00021 0.00045 -0.00049 -0.00004 1.79530 A4 1.79520 -0.00001 0.00017 -0.00008 0.00009 1.79529 A5 1.91206 0.00004 -0.00012 0.00009 -0.00004 1.91202 A6 2.09807 0.00002 -0.00054 0.00027 -0.00026 2.09781 A7 2.27304 -0.00006 0.00067 -0.00036 0.00030 2.27334 A8 1.94943 -0.00005 0.00008 -0.00013 -0.00005 1.94938 A9 1.99818 0.00010 -0.00029 0.00025 -0.00004 1.99814 A10 2.15992 -0.00005 0.00029 -0.00021 0.00009 2.16000 A11 2.12509 -0.00005 -0.00000 -0.00004 -0.00004 2.12504 A12 1.92397 0.00009 -0.00020 0.00023 0.00004 1.92401 A13 2.21694 -0.00002 0.00027 -0.00007 0.00020 2.21713 A14 2.14227 -0.00007 -0.00008 -0.00016 -0.00023 2.14203 A15 1.92385 0.00012 -0.00023 0.00026 0.00004 1.92389 A16 1.88773 -0.00004 0.00034 -0.00007 0.00027 1.88800 A17 1.90469 -0.00003 0.00002 -0.00012 -0.00011 1.90459 A18 1.96259 -0.00003 0.00040 -0.00015 0.00025 1.96284 A19 1.87395 -0.00003 -0.00065 0.00021 -0.00044 1.87351 A20 1.91050 0.00001 0.00011 -0.00013 -0.00002 1.91048 A21 1.98007 0.00001 -0.00048 0.00021 -0.00026 1.97980 A22 2.00599 0.00001 -0.00022 0.00015 -0.00007 2.00593 A23 2.00239 -0.00004 -0.00002 -0.00015 -0.00017 2.00222 A24 2.11636 -0.00000 0.00060 -0.00017 0.00043 2.11679 A25 2.10736 0.00004 0.00043 -0.00006 0.00036 2.10773 A26 2.03318 0.00005 -0.00034 0.00005 -0.00029 2.03289 A27 2.14910 -0.00005 -0.00041 -0.00016 -0.00057 2.14853 A28 1.94709 -0.00002 0.00018 -0.00008 0.00010 1.94719 A29 2.07502 0.00002 0.00018 0.00027 0.00046 2.07547 A30 2.10575 0.00001 0.00022 0.00001 0.00023 2.10598 A31 2.09956 0.00004 0.00045 -0.00009 0.00037 2.09993 A32 2.08550 -0.00002 -0.00027 0.00008 -0.00019 2.08531 A33 2.09801 -0.00002 -0.00019 0.00001 -0.00018 2.09783 A34 2.11023 -0.00007 0.00045 -0.00042 0.00003 2.11026 A35 2.07367 0.00006 0.00018 0.00010 0.00028 2.07395 A36 2.08198 0.00000 -0.00065 0.00027 -0.00038 2.08160 A37 2.01748 -0.00005 -0.00003 -0.00004 -0.00007 2.01741 A38 2.06500 0.00004 -0.00020 0.00019 -0.00001 2.06499 A39 2.18143 0.00000 0.00023 -0.00021 0.00002 2.18145 A40 2.15342 0.00000 0.00036 -0.00023 0.00013 2.15355 A41 2.06140 -0.00006 -0.00033 0.00001 -0.00031 2.06108 A42 2.12884 0.00005 0.00034 -0.00016 0.00019 2.12903 A43 2.08426 0.00002 -0.00001 0.00019 0.00018 2.08444 A44 2.18385 0.00002 -0.00009 0.00007 -0.00003 2.18382 A45 2.03283 -0.00007 -0.00018 -0.00009 -0.00027 2.03256 A46 2.12820 0.00001 -0.00007 0.00015 0.00008 2.12828 A47 1.93570 -0.00005 0.00040 -0.00039 0.00001 1.93571 A48 1.94927 0.00004 0.00004 0.00004 0.00008 1.94936 A49 1.99278 0.00004 -0.00024 0.00024 -0.00001 1.99277 A50 2.19264 -0.00004 -0.00019 0.00002 -0.00017 2.19247 A51 2.09769 0.00000 0.00043 -0.00026 0.00018 2.09786 A52 1.93174 0.00006 -0.00022 0.00027 0.00005 1.93179 A53 2.10112 -0.00006 0.00053 -0.00046 0.00007 2.10120 A54 2.25031 0.00000 -0.00031 0.00019 -0.00012 2.25019 A55 1.99688 -0.00000 0.00014 -0.00011 0.00003 1.99691 A56 2.07867 -0.00000 0.00004 -0.00002 0.00002 2.07868 A57 2.20762 0.00000 -0.00017 0.00013 -0.00005 2.20757 A58 2.11621 -0.00000 -0.00018 0.00010 -0.00007 2.11614 A59 2.08746 0.00001 0.00004 -0.00000 0.00004 2.08750 A60 2.07951 -0.00001 0.00014 -0.00010 0.00004 2.07955 A61 2.10643 0.00000 -0.00008 0.00005 -0.00003 2.10640 A62 2.10074 0.00002 0.00005 0.00004 0.00009 2.10084 A63 2.07598 -0.00002 0.00003 -0.00010 -0.00007 2.07592 A64 2.08711 -0.00003 -0.00006 -0.00003 -0.00009 2.08702 A65 2.10237 -0.00001 0.00000 -0.00005 -0.00005 2.10232 A66 2.09370 0.00004 0.00006 0.00008 0.00013 2.09383 A67 2.10002 0.00005 0.00014 0.00003 0.00017 2.10019 A68 2.09094 -0.00004 -0.00013 0.00002 -0.00010 2.09083 A69 2.09223 -0.00001 -0.00002 -0.00005 -0.00007 2.09216 A70 2.08742 -0.00004 -0.00004 -0.00008 -0.00012 2.08729 A71 2.09321 0.00004 0.00001 0.00011 0.00011 2.09332 A72 2.10256 0.00000 0.00004 -0.00003 0.00001 2.10257 A73 2.10587 0.00003 -0.00010 0.00013 0.00003 2.10590 A74 2.07837 0.00001 0.00002 0.00003 0.00004 2.07841 A75 2.09895 -0.00004 0.00008 -0.00016 -0.00007 2.09887 A76 3.14076 0.00008 -0.00018 0.00039 0.00021 3.14097 A77 3.14176 -0.00002 0.00006 -0.00050 -0.00044 3.14133 D1 0.00867 -0.00001 0.00014 -0.00013 0.00001 0.00868 D2 3.13702 -0.00000 -0.00027 0.00024 -0.00003 3.13699 D3 -0.00986 0.00001 -0.00012 0.00015 0.00003 -0.00983 D4 3.12757 0.00000 0.00002 0.00003 0.00005 3.12762 D5 -0.90265 0.00002 -0.00002 0.00044 0.00041 -0.90224 D6 1.63910 0.00005 0.00005 0.00066 0.00071 1.63981 D7 2.86005 -0.00000 -0.00009 0.00046 0.00037 2.86042 D8 -0.00665 0.00001 -0.00002 -0.00007 -0.00008 -0.00674 D9 3.13474 -0.00000 0.00003 -0.00006 -0.00003 3.13471 D10 0.00523 -0.00000 -0.00011 0.00012 0.00001 0.00524 D11 -3.13076 -0.00002 -0.00027 -0.00014 -0.00040 -3.13116 D12 -0.00162 0.00001 -0.00019 0.00009 -0.00010 -0.00172 D13 3.13503 0.00001 0.00098 -0.00056 0.00043 3.13545 D14 0.00522 -0.00001 0.00013 -0.00001 0.00011 0.00533 D15 -3.13618 0.00000 0.00008 -0.00002 0.00007 -3.13612 D16 -0.00243 -0.00000 0.00019 -0.00014 0.00005 -0.00238 D17 3.13384 0.00001 0.00035 0.00011 0.00045 3.13429 D18 -3.13843 -0.00000 -0.00113 0.00059 -0.00054 -3.13897 D19 -0.00216 0.00002 -0.00097 0.00084 -0.00014 -0.00230 D20 -0.81991 -0.00002 -0.00210 0.00007 -0.00203 -0.82194 D21 -2.97205 -0.00003 -0.00267 0.00014 -0.00254 -2.97458 D22 1.23404 -0.00000 -0.00301 0.00040 -0.00261 1.23143 D23 2.31557 -0.00002 -0.00066 -0.00073 -0.00138 2.31419 D24 0.16344 -0.00003 -0.00123 -0.00066 -0.00189 0.16155 D25 -1.91366 -0.00001 -0.00157 -0.00039 -0.00196 -1.91562 D26 -0.00487 0.00000 -0.00012 0.00008 -0.00004 -0.00491 D27 -3.13401 0.00000 0.00027 -0.00027 -0.00000 -3.13402 D28 -0.00306 0.00000 0.00002 0.00004 0.00006 -0.00300 D29 -3.13769 0.00000 -0.00013 0.00013 -0.00000 -3.13769 D30 1.20723 0.00002 0.00029 0.00020 0.00050 1.20773 D31 -1.29233 -0.00002 0.00056 -0.00017 0.00039 -1.29195 D32 -2.59674 0.00001 0.00016 0.00015 0.00031 -2.59643 D33 -2.96809 0.00003 0.00084 0.00020 0.00103 -2.96705 D34 0.81553 -0.00001 0.00110 -0.00018 0.00092 0.81646 D35 -0.48887 0.00003 0.00070 0.00015 0.00085 -0.48803 D36 -0.86561 0.00000 0.00078 0.00008 0.00086 -0.86474 D37 2.91801 -0.00003 0.00105 -0.00029 0.00076 2.91877 D38 1.61360 -0.00000 0.00065 0.00003 0.00068 1.61428 D39 -0.03670 -0.00006 -0.00039 -0.00059 -0.00098 -0.03768 D40 -2.56139 -0.00003 0.00059 -0.00023 0.00036 -2.56103 D41 2.45407 -0.00002 -0.00074 -0.00019 -0.00093 2.45314 D42 -0.07061 0.00001 0.00024 0.00016 0.00040 -0.07021 D43 0.07271 0.00001 0.00020 0.00012 0.00031 0.07302 D44 2.66909 -0.00001 -0.00029 0.00016 -0.00013 2.66895 D45 -2.39866 -0.00001 0.00049 0.00004 0.00053 -2.39813 D46 0.19772 -0.00002 0.00000 0.00008 0.00008 0.19781 D47 -2.87824 0.00003 0.00222 0.00032 0.00254 -2.87570 D48 0.27943 0.00002 0.00233 -0.00012 0.00220 0.28164 D49 -0.28454 -0.00001 0.00117 -0.00003 0.00114 -0.28340 D50 2.87313 -0.00002 0.00127 -0.00047 0.00080 2.87393 D51 2.29113 0.00001 0.00219 0.00030 0.00249 2.29363 D52 -0.83438 0.00001 0.00230 -0.00015 0.00215 -0.83223 D53 0.07294 -0.00002 -0.00319 -0.00046 -0.00365 0.06928 D54 3.07611 -0.00001 -0.00306 -0.00013 -0.00319 3.07292 D55 -2.47822 -0.00002 -0.00210 -0.00016 -0.00227 -2.48049 D56 0.52495 -0.00001 -0.00197 0.00017 -0.00180 0.52315 D57 1.24060 -0.00004 -0.00313 -0.00060 -0.00373 1.23687 D58 -2.03941 -0.00004 -0.00300 -0.00026 -0.00326 -2.04268 D59 -0.20366 0.00001 -0.00039 -0.00025 -0.00064 -0.20430 D60 -2.55579 0.00001 -0.00090 0.00001 -0.00089 -2.55667 D61 2.31962 0.00003 0.00071 0.00009 0.00080 2.32043 D62 -0.03250 0.00003 0.00020 0.00036 0.00056 -0.03195 D63 3.13453 0.00000 -0.00069 0.00030 -0.00039 3.13415 D64 -0.20827 0.00000 -0.00080 0.00005 -0.00074 -0.20901 D65 -0.02326 0.00001 -0.00080 0.00075 -0.00004 -0.02330 D66 2.91713 0.00001 -0.00090 0.00050 -0.00040 2.91673 D67 -2.83347 -0.00001 0.00098 -0.00048 0.00050 -2.83297 D68 0.50724 0.00001 0.00090 -0.00014 0.00076 0.50800 D69 0.50509 0.00001 0.00104 -0.00017 0.00088 0.50597 D70 -2.43738 0.00002 0.00097 0.00017 0.00114 -2.43624 D71 -0.26781 -0.00003 -0.00204 0.00035 -0.00169 -0.26950 D72 2.65961 -0.00004 -0.00202 0.00003 -0.00198 2.65763 D73 2.74094 0.00003 0.00255 0.00005 0.00261 2.74355 D74 -0.25669 0.00003 0.00248 -0.00031 0.00217 -0.25452 D75 -0.11519 -0.00004 0.00036 -0.00025 0.00011 -0.11508 D76 3.01242 -0.00004 -0.00008 0.00015 0.00007 3.01249 D77 1.20275 0.00003 0.00023 0.00018 0.00041 1.20316 D78 -1.95282 0.00003 -0.00020 0.00057 0.00037 -1.95245 D79 -2.73367 0.00000 0.00089 -0.00026 0.00063 -2.73304 D80 0.39394 0.00001 0.00045 0.00014 0.00059 0.39453 D81 0.00953 -0.00001 0.00008 -0.00014 -0.00006 0.00947 D82 -3.13963 -0.00001 0.00025 -0.00023 0.00002 -3.13962 D83 -3.12744 -0.00000 -0.00007 -0.00001 -0.00008 -3.12752 D84 0.00658 -0.00000 0.00009 -0.00010 -0.00001 0.00657 D85 -3.02011 -0.00001 -0.00051 -0.00032 -0.00082 -3.02093 D86 0.12247 -0.00001 -0.00051 -0.00037 -0.00088 0.12159 D87 0.12937 -0.00001 -0.00068 -0.00022 -0.00090 0.12847 D88 -3.01124 -0.00001 -0.00069 -0.00027 -0.00095 -3.01219 D89 -3.13351 -0.00000 -0.00004 -0.00003 -0.00007 -3.13358 D90 0.01663 -0.00000 -0.00017 0.00001 -0.00016 0.01647 D91 0.00710 0.00000 -0.00003 0.00002 -0.00002 0.00709 D92 -3.12594 -0.00000 -0.00016 0.00006 -0.00010 -3.12605 D93 3.13504 0.00000 0.00005 0.00002 0.00007 3.13512 D94 -0.00523 0.00000 0.00001 0.00007 0.00007 -0.00516 D95 -0.00558 -0.00000 0.00004 -0.00002 0.00002 -0.00556 D96 3.13733 0.00000 -0.00000 0.00002 0.00002 3.13734 D97 -0.00365 -0.00000 0.00002 -0.00003 -0.00001 -0.00365 D98 -3.14104 -0.00000 -0.00004 0.00001 -0.00003 -3.14107 D99 3.12952 -0.00000 0.00015 -0.00007 0.00008 3.12960 D100 -0.00788 0.00000 0.00008 -0.00002 0.00006 -0.00782 D101 -0.00140 0.00000 -0.00002 0.00005 0.00002 -0.00138 D102 -3.14074 0.00000 0.00001 0.00003 0.00004 -3.14069 D103 3.13601 0.00000 0.00004 0.00000 0.00004 3.13606 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 -3.14095 -0.00000 -0.00000 -0.00004 -0.00004 -3.14099 D108 -0.00073 -0.00000 -0.00004 0.00002 -0.00002 -0.00075 D109 0.00064 0.00000 -0.00004 0.00004 -0.00000 0.00064 D110 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D111 -3.13957 -0.00000 -0.00000 -0.00002 -0.00002 -3.13960 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000271 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.009263 0.000006 NO RMS Displacement 0.001445 0.000004 NO Predicted change in Energy=-1.057231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631011 5.306190 7.290605 2 9 0 -1.111520 7.940563 3.845281 3 9 0 3.894912 9.616785 3.878695 4 8 0 3.108223 5.623549 4.901486 5 1 0 3.247508 5.388435 3.962343 6 7 0 5.268017 7.447962 0.952901 7 7 0 4.342469 6.053256 2.457254 8 7 0 4.952367 7.082599 3.083612 9 7 0 2.052628 7.542511 8.478293 10 7 0 -0.389599 9.407937 15.448424 11 6 0 4.555251 6.318094 1.180869 12 6 0 5.496016 7.903351 2.173031 13 6 0 4.938802 7.166911 4.536072 14 6 0 3.537253 6.924530 5.062406 15 6 0 2.421899 8.006553 4.924861 16 6 0 1.063554 7.516562 4.592737 17 6 0 0.119663 8.372686 4.157448 18 6 0 0.354355 9.802893 4.263618 19 6 0 1.643424 10.186149 4.208528 20 6 0 2.665813 9.345664 4.365118 21 6 0 3.074154 7.576330 6.295687 22 6 0 2.290440 6.918866 7.362158 23 6 0 0.994885 5.527751 8.866793 24 6 0 1.318324 6.766743 9.348692 25 6 0 0.951323 7.318537 10.666564 26 6 0 0.331773 6.523786 11.640446 27 6 0 -0.016561 7.056534 12.871180 28 6 0 0.258033 8.402168 13.144582 29 6 0 0.881556 9.205457 12.183603 30 6 0 1.224103 8.662093 10.954619 31 6 0 -0.100419 8.959577 14.420610 32 1 0 4.183246 5.674495 0.396915 33 1 0 6.031886 8.801903 2.442614 34 1 0 0.830782 6.466169 4.716711 35 1 0 -0.474260 10.441118 4.565531 36 1 0 3.703793 8.367559 6.690287 37 1 0 0.422858 4.743394 9.340428 38 1 0 0.124507 5.477570 11.443809 39 1 0 -0.495250 6.438158 13.621975 40 1 0 1.092462 10.246219 12.402591 41 1 0 1.706699 9.274495 10.202416 42 1 0 5.327521 8.140784 4.822837 43 1 0 5.581101 6.383115 4.946368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.131437 0.000000 3 F 5.945385 5.279697 0.000000 4 O 2.826793 4.928524 4.196536 0.000000 5 H 3.700966 5.052542 4.278443 0.978094 0.000000 6 N 7.614558 7.021895 3.892233 4.856389 4.169035 7 N 5.592082 5.935869 3.862582 2.771693 1.976416 8 N 5.646754 6.171465 2.858753 2.972266 2.559084 9 N 2.567002 5.624507 5.371491 4.194072 5.144082 10 N 9.351856 11.717819 12.339339 11.738580 12.700984 11 C 6.848650 6.468678 4.312270 4.052071 3.211084 12 C 6.919037 6.815962 2.899772 4.282933 3.818669 13 C 4.689479 6.138577 2.742942 2.422088 2.520441 14 C 3.349277 4.911701 2.962656 1.379316 1.911460 15 C 3.676167 3.695253 2.420140 2.479979 2.909057 16 C 3.533587 2.338678 3.596857 2.803479 3.113836 17 C 4.637266 1.341638 3.984719 4.128297 4.327497 18 C 5.568917 2.406672 3.566279 5.045551 5.286638 19 C 5.771772 3.572719 2.345668 4.841812 5.064756 20 C 5.093784 4.063593 1.349369 3.786496 4.019982 21 C 2.868111 4.863848 3.267866 2.399648 3.203347 22 C 1.743758 4.998562 4.689094 2.898538 3.849278 23 C 1.714093 5.956021 7.071879 4.494333 5.398828 24 C 2.542973 6.129399 6.684490 4.928313 5.885086 25 C 3.988561 7.153471 7.747375 6.384460 7.344681 26 C 4.700179 8.053257 9.083357 7.343888 8.291188 27 C 6.076267 9.134949 10.135052 8.679501 9.633487 28 C 6.763077 9.410938 10.027903 9.153848 10.115981 29 C 6.301381 8.666021 8.844263 8.415303 9.367844 30 C 4.985245 7.517874 7.623212 7.030155 7.981412 31 C 8.196466 10.672314 11.292765 10.584809 11.547164 32 H 7.360198 6.712737 5.267597 4.631353 3.697258 33 H 7.422313 7.330596 2.700559 4.969486 4.659840 34 H 2.934424 2.589549 4.474096 2.435341 2.751571 35 H 6.182692 2.679111 4.498993 6.012988 6.304364 36 H 3.745503 5.609245 3.082554 3.329280 4.065103 37 H 2.445025 6.540095 8.101582 5.262135 6.108889 38 H 4.421315 8.082804 9.411694 7.192069 8.107614 39 H 6.774112 9.910639 11.149381 9.470773 10.412427 40 H 7.129259 9.132423 8.994816 9.038747 9.973970 41 H 4.922582 7.080600 6.700364 6.587376 7.510929 42 H 5.271527 6.515901 2.263261 3.356776 3.555606 43 H 4.717883 6.959110 3.799971 2.587292 2.720910 6 7 8 9 10 6 N 0.000000 7 N 2.250538 0.000000 8 N 2.184732 1.350499 0.000000 9 N 8.184081 6.611668 6.141872 0.000000 10 N 15.683441 14.227327 13.668665 7.617547 0.000000 11 C 1.355214 1.320824 2.088684 7.811192 15.413040 12 C 1.322150 2.198705 1.341023 7.193292 14.599326 13 C 3.609223 2.432555 1.454969 4.900222 12.348825 14 C 4.489716 2.862569 2.437860 3.775486 11.377911 15 C 4.918219 3.686874 3.262999 3.602578 10.982431 16 C 5.561530 4.177658 4.193883 4.009549 11.114626 17 C 6.134312 5.109061 5.115905 4.805751 11.349768 18 C 6.375784 5.764354 5.471210 5.075129 11.216476 19 C 5.588778 5.237614 4.674031 5.038567 11.448759 20 C 4.692117 4.158253 3.462954 4.532721 11.496917 21 C 5.777099 4.319947 3.753516 2.410068 9.956153 22 C 7.086923 5.386852 5.041688 1.300479 8.875009 23 C 9.196551 7.250148 7.178050 2.308466 7.764697 24 C 9.303410 7.559526 7.249639 1.377902 6.862918 25 C 10.630421 8.971821 8.577015 2.459994 5.387936 26 C 11.808651 10.031854 9.740718 3.741438 4.831087 27 C 13.043211 11.333911 10.976676 4.880079 3.508624 28 C 13.215428 11.679854 11.180392 5.072853 2.595898 29 C 12.184354 10.794264 10.192540 4.226834 3.509401 30 C 10.856414 9.419949 8.851413 2.841146 4.832660 31 C 14.576840 13.088461 12.553136 6.477254 1.158039 32 H 2.151984 2.100907 3.129320 8.563742 16.167790 33 H 2.153113 3.226361 2.128907 7.338254 14.517364 34 H 5.900782 4.196139 4.475987 4.098892 11.194329 35 H 7.415108 6.848288 6.551643 5.486054 10.932154 36 H 6.017479 4.866464 4.027179 2.569827 9.723333 37 H 10.056882 8.028522 8.070693 3.351789 7.728238 38 H 11.848936 9.943881 9.786585 4.095841 5.634628 39 H 13.954941 12.173851 11.880612 5.845404 3.488074 40 H 12.504436 11.271788 10.571222 4.861283 3.489459 41 H 10.078330 8.792678 8.125032 2.468205 5.650918 42 H 3.931914 3.305160 2.070121 4.944210 12.132364 43 H 4.144840 2.799769 2.086731 5.125310 12.453593 11 12 13 14 15 11 C 0.000000 12 C 2.093433 0.000000 13 C 3.482096 2.537084 0.000000 14 C 4.058376 3.625373 1.516613 0.000000 15 C 4.628127 4.127156 2.681596 1.560035 0.000000 16 C 5.026840 5.064711 3.891402 2.586557 1.481721 17 C 5.723270 5.750074 4.982103 3.820475 2.454234 18 C 6.268548 5.866472 5.295261 4.365075 2.817591 19 C 5.710280 4.919032 4.481361 3.867022 2.422766 20 C 4.782844 3.859477 3.153200 2.665991 1.471742 21 C 5.471578 4.792562 2.596301 1.469791 1.577876 22 C 6.610494 6.178346 3.880993 2.615996 2.672220 23 C 8.507307 8.408930 6.082472 4.784139 4.870283 24 C 8.797291 8.380638 6.035669 4.829161 4.724965 25 C 10.196450 9.650717 7.314773 6.184567 5.966834 26 C 11.281970 10.872192 8.491788 7.328459 7.187928 27 C 12.574185 12.064658 9.697516 8.580441 8.366158 28 C 12.881766 12.168000 9.876330 8.846371 8.508974 29 C 11.953788 11.099561 8.893910 7.935163 7.516606 30 C 10.588535 9.794959 7.565203 6.564143 6.182429 31 C 14.280876 13.506993 11.238838 10.244513 9.871149 32 H 1.080366 3.137794 4.464392 4.873058 5.389168 33 H 3.153055 1.080383 2.872386 4.075663 4.452655 34 H 5.137682 5.504562 4.171270 2.766692 2.224356 35 H 7.331525 6.914370 6.326337 5.357753 3.800521 36 H 5.939611 4.881921 2.758160 2.181758 2.211404 37 H 9.280882 9.332408 7.024886 5.723486 5.843082 38 H 11.210081 10.985665 8.587673 7.379894 7.360057 39 H 13.427699 13.004629 10.611957 9.474379 9.306418 40 H 12.383381 11.380871 9.282165 8.419557 7.918330 41 H 9.911754 8.983873 6.855352 5.940789 5.474648 42 H 4.145182 2.665752 1.087090 2.177551 2.910510 43 H 3.903278 3.163820 1.093264 2.117524 3.551981 16 17 18 19 20 16 C 0.000000 17 C 1.346609 0.000000 18 C 2.416319 1.453219 0.000000 19 C 2.758725 2.369199 1.345964 0.000000 20 C 2.442265 2.733622 2.358431 1.332747 0.000000 21 C 2.635549 3.732996 4.060073 3.635158 2.650355 22 C 3.087423 4.134734 4.654781 4.586845 3.874597 23 C 4.714619 5.571140 6.314771 6.619721 6.134618 24 C 4.821436 5.564608 6.000452 6.182178 5.770838 25 C 6.078091 6.646163 6.893918 7.099890 6.837905 26 C 7.154811 7.710946 8.072834 8.388489 8.145007 27 C 8.361273 8.813622 9.042687 9.359037 9.208058 28 C 8.635231 8.988248 8.991264 9.217102 9.152408 29 C 7.778607 8.105131 7.959964 8.071185 8.020719 30 C 6.466186 6.892393 6.843053 6.928804 6.779921 31 C 10.001210 10.282284 10.202082 10.432262 10.436188 32 H 5.543520 6.159103 6.830481 6.429161 5.614866 33 H 5.564122 6.170840 6.045858 4.928812 3.914351 34 H 1.082994 2.110278 3.400883 3.841469 3.432556 35 H 3.304337 2.190363 1.088616 2.162649 3.331703 36 H 3.477754 4.388768 4.378086 3.702907 2.727729 37 H 5.535479 6.334585 7.167791 7.579563 7.139009 38 H 7.209471 7.840457 8.385486 8.765108 8.457437 39 H 9.226048 9.679762 9.981088 10.355402 10.204671 40 H 8.273191 8.511101 8.184389 8.212786 8.239382 41 H 5.913752 6.314553 6.113702 6.063152 5.915996 42 H 4.315555 5.255312 5.273302 4.258340 2.957352 43 H 4.670972 5.865841 6.283303 5.523836 4.196838 21 22 23 24 25 21 C 0.000000 22 C 1.477778 0.000000 23 C 3.889810 2.424374 0.000000 24 C 3.613753 2.216860 1.368189 0.000000 25 C 4.865947 3.587767 2.539290 1.475111 0.000000 26 C 6.098767 4.721887 3.020755 2.506880 1.401399 27 C 7.284217 5.974155 4.404012 3.778070 2.421936 28 C 7.451169 6.306132 5.206219 4.267038 2.792039 29 C 6.490693 5.519038 4.953746 3.764945 2.422135 30 C 5.129057 4.133001 3.773018 2.486008 1.400903 31 C 8.832081 7.726736 6.619819 5.704884 4.229897 32 H 6.296235 7.324328 9.051299 9.462299 10.891001 33 H 5.009629 6.461127 8.795540 8.605432 9.779870 34 H 2.959449 3.055147 4.258020 4.667258 6.011806 35 H 4.877673 5.279294 6.693311 6.292299 7.000386 36 H 1.085449 2.132531 4.487747 3.914102 4.948466 37 H 4.932073 3.483403 1.080167 2.212661 2.944363 38 H 6.293518 4.840297 2.720494 2.734351 2.162612 39 H 8.228644 6.868512 5.065679 4.653812 3.406185 40 H 6.953394 6.157304 5.897062 4.635091 3.406616 41 H 4.473950 3.735881 4.040874 2.677405 2.147509 42 H 2.750557 4.143078 6.477134 6.200405 7.346860 43 H 3.086941 4.117222 6.093829 6.139942 7.418254 26 27 28 29 30 26 C 0.000000 27 C 1.385591 0.000000 28 C 2.407526 1.400315 0.000000 29 C 2.790813 2.428425 1.399119 0.000000 30 C 2.416396 2.791106 2.407652 1.386717 0.000000 31 C 3.721448 2.455471 1.437859 2.455388 3.722357 32 H 11.915206 13.234640 13.614350 12.739500 11.364304 33 H 11.058084 12.181339 12.166729 11.026134 9.776940 34 H 6.941934 8.219604 8.666323 7.953663 6.624823 35 H 8.127091 8.980462 8.848372 7.835822 6.846153 36 H 6.266905 7.332343 7.316583 6.232464 4.941674 37 H 2.910013 4.243809 5.280662 5.310749 4.313214 38 H 1.084525 2.133170 3.385814 3.875249 3.404351 39 H 2.148896 1.084078 2.157006 3.409171 3.875158 40 H 3.875051 3.409339 2.155770 1.084261 2.150211 41 H 3.394812 3.874438 3.393513 2.147261 1.083395 42 H 8.605346 9.721658 9.747794 8.664930 7.396524 43 H 8.507991 9.725736 9.981099 9.079036 7.763778 31 32 33 34 35 31 C 0.000000 32 H 15.026828 0.000000 33 H 13.457429 4.169297 0.000000 34 H 10.062299 5.525070 6.138293 0.000000 35 H 9.972827 7.860689 7.037311 4.186432 0.000000 36 H 8.635994 6.862143 4.863271 3.970451 5.125462 37 H 6.622557 9.746481 9.773051 4.951073 7.487892 38 H 4.586536 11.770557 11.268089 6.835934 8.503295 39 H 2.674184 14.048976 13.159366 9.003493 9.901682 40 H 2.674099 13.213246 11.210937 8.569131 7.994505 41 H 4.599783 10.735042 8.896354 6.224699 6.155653 42 H 11.056681 5.194298 2.568787 4.799610 6.246472 43 H 11.343680 4.811826 3.510346 4.756592 7.299303 36 37 38 39 40 36 H 0.000000 37 H 5.560788 0.000000 38 H 6.615080 2.247718 0.000000 39 H 8.330837 4.695401 2.459927 0.000000 40 H 6.555824 6.332953 4.959457 4.302214 0.000000 41 H 4.140769 4.787708 4.296629 4.958504 2.482399 42 H 2.485014 7.483757 8.831836 10.687770 8.934275 43 H 3.240919 6.971651 8.532945 10.592036 9.521907 41 42 43 41 H 0.000000 42 H 6.582973 0.000000 43 H 7.141226 1.780158 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278437 0.0637925 0.0618785 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4399936707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000840 0.000030 -0.000140 Rot= 1.000000 -0.000003 0.000009 -0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 921 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2151 425. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408331 A.U. after 8 cycles NFock= 8 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 -0.000028114 -0.000038771 -0.000015161 2 9 -0.000142924 -0.000096304 -0.000017949 3 9 -0.000107321 -0.000030916 0.000070241 4 8 -0.000006830 0.000027548 -0.000085483 5 1 0.000012558 0.000010690 0.000129603 6 7 0.000039340 0.000084744 -0.000299616 7 7 0.000002929 0.000040750 0.000088148 8 7 0.000051485 -0.000107762 -0.000214643 9 7 -0.000033271 0.000023366 0.000071085 10 7 0.000012217 0.000029195 0.000016084 11 6 0.000054862 0.000044617 0.000176793 12 6 -0.000122190 -0.000079081 0.000202770 13 6 -0.000143333 0.000028682 0.000025660 14 6 0.000201882 -0.000077356 -0.000065915 15 6 -0.000124026 0.000078402 0.000160336 16 6 -0.000041197 0.000025415 -0.000017920 17 6 0.000230971 0.000115155 0.000021790 18 6 -0.000097486 -0.000038096 -0.000006394 19 6 0.000018101 0.000048471 -0.000048705 20 6 0.000144350 -0.000002601 -0.000043081 21 6 -0.000082507 -0.000047388 -0.000044031 22 6 0.000005235 -0.000068697 0.000005839 23 6 0.000040084 0.000053337 -0.000008280 24 6 0.000022273 0.000028338 -0.000023248 25 6 0.000018958 0.000092335 0.000010623 26 6 0.000026391 -0.000014708 -0.000092328 27 6 -0.000022801 0.000086416 0.000119737 28 6 0.000035089 -0.000062292 -0.000104143 29 6 -0.000029982 0.000071554 0.000122757 30 6 -0.000007789 -0.000183263 -0.000084159 31 6 -0.000041104 -0.000038031 0.000040278 32 1 0.000006497 0.000020386 -0.000001885 33 1 0.000011655 -0.000008156 -0.000001942 34 1 -0.000005417 0.000003259 -0.000011240 35 1 0.000040504 0.000008612 0.000014418 36 1 0.000010194 0.000020294 -0.000029573 37 1 0.000014183 -0.000015942 -0.000036664 38 1 -0.000003350 0.000008565 0.000010844 39 1 0.000007253 -0.000000462 -0.000016762 40 1 0.000000851 -0.000026619 -0.000011033 41 1 0.000004705 0.000015330 -0.000002363 42 1 0.000010976 -0.000010973 -0.000004862 43 1 0.000016098 -0.000018043 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299616 RMS 0.000075361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197470 RMS 0.000038113 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= -1.25D-06 DEPred=-1.06D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.6743D-01 3.6579D-02 Trust test= 1.19D+00 RLast= 1.22D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00549 0.01047 0.01099 0.01129 Eigenvalues --- 0.01442 0.01495 0.01662 0.01693 0.01704 Eigenvalues --- 0.01785 0.01794 0.01829 0.01924 0.02037 Eigenvalues --- 0.02091 0.02102 0.02109 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02328 0.02375 0.02386 0.02450 0.02513 Eigenvalues --- 0.02521 0.02553 0.02690 0.02914 0.03117 Eigenvalues --- 0.03491 0.04705 0.05713 0.05755 0.06743 Eigenvalues --- 0.08156 0.09170 0.09292 0.11284 0.12749 Eigenvalues --- 0.14016 0.15724 0.15811 0.15975 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16027 0.16139 Eigenvalues --- 0.16398 0.17789 0.17985 0.20353 0.20942 Eigenvalues --- 0.22001 0.22678 0.22946 0.23213 0.23316 Eigenvalues --- 0.23847 0.24050 0.24332 0.24538 0.24673 Eigenvalues --- 0.24997 0.25036 0.25254 0.25924 0.26519 Eigenvalues --- 0.29677 0.30076 0.30550 0.31496 0.33134 Eigenvalues --- 0.33366 0.33891 0.34168 0.34653 0.35007 Eigenvalues --- 0.35060 0.35214 0.35225 0.35327 0.35356 Eigenvalues --- 0.35435 0.35444 0.35483 0.35637 0.35760 Eigenvalues --- 0.35938 0.35962 0.36309 0.40264 0.41900 Eigenvalues --- 0.42492 0.43049 0.43191 0.45734 0.46394 Eigenvalues --- 0.46818 0.47689 0.48132 0.48940 0.49457 Eigenvalues --- 0.50772 0.51295 0.51869 0.53282 0.54451 Eigenvalues --- 0.54927 0.56931 0.58299 0.59621 0.62246 Eigenvalues --- 0.64479 0.67490 1.29865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.72731211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45415 -0.15707 -0.02136 -0.34119 -0.06624 RFO-DIIS coefs: 0.07241 0.03897 0.06462 -0.01870 -0.02559 Iteration 1 RMS(Cart)= 0.00163605 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00001 0.00035 -0.00017 0.00018 3.29540 R2 3.23917 -0.00002 -0.00011 0.00001 -0.00010 3.23907 R3 2.53533 0.00017 -0.00020 0.00027 0.00007 2.53540 R4 2.54994 -0.00013 0.00013 -0.00019 -0.00006 2.54988 R5 1.84833 -0.00013 -0.00041 0.00004 -0.00038 1.84795 R6 2.60653 -0.00004 0.00030 -0.00019 0.00011 2.60664 R7 2.56098 0.00004 0.00026 -0.00004 0.00022 2.56120 R8 2.49850 0.00010 0.00001 0.00015 0.00016 2.49866 R9 2.55207 -0.00016 0.00006 -0.00016 -0.00010 2.55197 R10 2.49600 0.00001 -0.00013 0.00004 -0.00008 2.49591 R11 2.53417 -0.00008 0.00006 -0.00017 -0.00012 2.53405 R12 2.74949 0.00005 0.00008 -0.00001 0.00007 2.74956 R13 2.45755 0.00005 -0.00001 0.00003 0.00002 2.45757 R14 2.60386 -0.00007 0.00028 -0.00021 0.00007 2.60393 R15 2.18838 0.00002 0.00010 -0.00004 0.00006 2.18843 R16 2.04160 -0.00001 -0.00007 0.00004 -0.00003 2.04156 R17 2.04163 -0.00000 -0.00008 0.00005 -0.00003 2.04160 R18 2.86598 -0.00006 0.00029 -0.00028 0.00002 2.86600 R19 2.05430 -0.00001 -0.00009 0.00001 -0.00008 2.05423 R20 2.06597 0.00002 -0.00023 0.00017 -0.00006 2.06591 R21 2.94804 0.00008 0.00013 0.00042 0.00055 2.94859 R22 2.77750 0.00001 -0.00017 0.00006 -0.00011 2.77739 R23 2.80005 -0.00002 -0.00030 0.00001 -0.00029 2.79975 R24 2.78119 0.00000 -0.00002 0.00006 0.00004 2.78123 R25 2.98175 -0.00003 -0.00043 -0.00004 -0.00047 2.98129 R26 2.54472 -0.00005 0.00014 -0.00011 0.00003 2.54475 R27 2.04656 -0.00000 -0.00002 0.00002 0.00000 2.04656 R28 2.74619 -0.00002 0.00004 -0.00014 -0.00010 2.74608 R29 2.54350 0.00004 0.00018 0.00001 0.00018 2.54369 R30 2.05719 -0.00002 0.00000 -0.00003 -0.00003 2.05716 R31 2.51853 0.00004 -0.00009 0.00010 0.00001 2.51853 R32 2.79259 -0.00001 0.00014 -0.00008 0.00006 2.79265 R33 2.05120 0.00001 -0.00008 0.00007 -0.00001 2.05119 R34 2.58550 0.00001 0.00002 -0.00002 0.00000 2.58551 R35 2.04122 -0.00001 -0.00006 0.00002 -0.00004 2.04118 R36 2.78756 0.00001 0.00003 -0.00001 0.00002 2.78758 R37 2.64826 -0.00001 0.00016 -0.00011 0.00005 2.64831 R38 2.64732 -0.00011 0.00030 -0.00032 -0.00001 2.64731 R39 2.61839 0.00009 -0.00007 0.00016 0.00009 2.61848 R40 2.04945 -0.00001 -0.00012 0.00005 -0.00007 2.04938 R41 2.64621 -0.00007 0.00016 -0.00019 -0.00003 2.64618 R42 2.04861 -0.00002 -0.00005 -0.00000 -0.00005 2.04856 R43 2.64395 -0.00003 0.00013 -0.00011 0.00002 2.64397 R44 2.71716 0.00006 -0.00029 0.00025 -0.00004 2.71712 R45 2.62051 0.00010 -0.00018 0.00023 0.00005 2.62056 R46 2.04896 -0.00003 -0.00003 -0.00003 -0.00006 2.04890 R47 2.04732 0.00001 -0.00010 0.00008 -0.00002 2.04730 A1 1.55386 -0.00005 0.00010 -0.00016 -0.00006 1.55380 A2 1.86968 0.00002 -0.00001 0.00013 0.00012 1.86980 A3 1.79530 -0.00020 -0.00012 -0.00018 -0.00030 1.79500 A4 1.79529 -0.00006 -0.00005 -0.00005 -0.00009 1.79520 A5 1.91202 0.00005 0.00003 0.00006 0.00009 1.91211 A6 2.09781 0.00003 -0.00039 0.00022 -0.00016 2.09765 A7 2.27334 -0.00009 0.00036 -0.00028 0.00007 2.27342 A8 1.94938 -0.00002 -0.00006 -0.00000 -0.00006 1.94932 A9 1.99814 0.00013 0.00010 0.00009 0.00019 1.99833 A10 2.16000 -0.00008 0.00010 -0.00019 -0.00009 2.15991 A11 2.12504 -0.00005 -0.00020 0.00009 -0.00010 2.12494 A12 1.92401 0.00008 0.00004 0.00008 0.00011 1.92412 A13 2.21713 -0.00004 0.00024 -0.00015 0.00009 2.21723 A14 2.14203 -0.00004 -0.00027 0.00007 -0.00020 2.14183 A15 1.92389 0.00009 -0.00005 0.00016 0.00011 1.92400 A16 1.88800 -0.00004 0.00031 -0.00016 0.00015 1.88816 A17 1.90459 -0.00002 0.00002 -0.00013 -0.00011 1.90447 A18 1.96284 -0.00003 0.00037 -0.00016 0.00020 1.96304 A19 1.87351 -0.00001 -0.00062 0.00032 -0.00030 1.87321 A20 1.91048 0.00001 -0.00005 -0.00002 -0.00006 1.91041 A21 1.97980 0.00001 -0.00025 0.00009 -0.00016 1.97964 A22 2.00593 0.00002 -0.00014 0.00007 -0.00008 2.00585 A23 2.00222 -0.00002 -0.00014 -0.00004 -0.00018 2.00204 A24 2.11679 -0.00001 0.00035 -0.00005 0.00031 2.11710 A25 2.10773 0.00002 0.00043 -0.00004 0.00039 2.10812 A26 2.03289 0.00004 -0.00025 -0.00011 -0.00036 2.03253 A27 2.14853 -0.00004 -0.00059 -0.00002 -0.00061 2.14792 A28 1.94719 -0.00001 0.00013 0.00001 0.00014 1.94733 A29 2.07547 0.00002 0.00037 0.00018 0.00055 2.07602 A30 2.10598 0.00000 0.00026 -0.00003 0.00023 2.10621 A31 2.09993 0.00000 0.00043 -0.00016 0.00027 2.10021 A32 2.08531 0.00001 -0.00026 0.00016 -0.00010 2.08521 A33 2.09783 -0.00001 -0.00017 0.00000 -0.00017 2.09766 A34 2.11026 -0.00008 0.00014 -0.00031 -0.00017 2.11009 A35 2.07395 0.00004 0.00025 0.00003 0.00028 2.07423 A36 2.08160 0.00004 -0.00046 0.00027 -0.00019 2.08142 A37 2.01741 -0.00002 -0.00001 0.00009 0.00008 2.01749 A38 2.06499 0.00004 -0.00011 0.00014 0.00003 2.06503 A39 2.18145 -0.00002 0.00010 -0.00026 -0.00016 2.18129 A40 2.15355 -0.00003 0.00002 -0.00018 -0.00016 2.15339 A41 2.06108 -0.00003 -0.00043 0.00010 -0.00033 2.06075 A42 2.12903 0.00001 0.00020 -0.00017 0.00003 2.12906 A43 2.08444 0.00002 0.00030 0.00009 0.00038 2.08483 A44 2.18382 0.00002 0.00002 0.00004 0.00006 2.18388 A45 2.03256 -0.00005 -0.00038 0.00003 -0.00034 2.03222 A46 2.12828 0.00001 -0.00009 0.00015 0.00006 2.12835 A47 1.93571 -0.00005 0.00014 -0.00033 -0.00019 1.93552 A48 1.94936 0.00002 0.00016 -0.00004 0.00012 1.94948 A49 1.99277 0.00004 -0.00010 0.00013 0.00004 1.99281 A50 2.19247 0.00000 -0.00019 0.00008 -0.00011 2.19236 A51 2.09786 -0.00004 0.00028 -0.00021 0.00007 2.09794 A52 1.93179 0.00005 -0.00006 0.00016 0.00010 1.93188 A53 2.10120 -0.00007 0.00020 -0.00031 -0.00011 2.10109 A54 2.25019 0.00001 -0.00014 0.00015 0.00001 2.25020 A55 1.99691 -0.00002 0.00011 -0.00012 -0.00001 1.99690 A56 2.07868 -0.00001 0.00006 -0.00005 0.00001 2.07869 A57 2.20757 0.00003 -0.00017 0.00017 0.00000 2.20757 A58 2.11614 0.00002 -0.00020 0.00016 -0.00003 2.11611 A59 2.08750 -0.00000 0.00008 -0.00005 0.00003 2.08753 A60 2.07955 -0.00002 0.00012 -0.00012 0.00000 2.07955 A61 2.10640 0.00001 -0.00008 0.00007 -0.00001 2.10639 A62 2.10084 0.00001 0.00015 -0.00005 0.00011 2.10095 A63 2.07592 -0.00002 -0.00008 -0.00002 -0.00010 2.07582 A64 2.08702 -0.00001 -0.00015 0.00007 -0.00008 2.08694 A65 2.10232 -0.00001 -0.00008 0.00001 -0.00007 2.10225 A66 2.09383 0.00001 0.00024 -0.00008 0.00015 2.09398 A67 2.10019 0.00000 0.00032 -0.00016 0.00016 2.10035 A68 2.09083 -0.00001 -0.00018 0.00011 -0.00007 2.09076 A69 2.09216 0.00000 -0.00014 0.00005 -0.00009 2.09208 A70 2.08729 -0.00001 -0.00021 0.00007 -0.00014 2.08715 A71 2.09332 0.00002 0.00021 -0.00006 0.00015 2.09347 A72 2.10257 -0.00000 -0.00000 -0.00001 -0.00001 2.10256 A73 2.10590 0.00002 0.00000 0.00007 0.00007 2.10597 A74 2.07841 -0.00000 0.00013 -0.00006 0.00007 2.07848 A75 2.09887 -0.00002 -0.00013 -0.00001 -0.00014 2.09873 A76 3.14097 0.00006 0.00029 0.00015 0.00044 3.14141 A77 3.14133 0.00001 -0.00015 0.00074 0.00060 3.14192 D1 0.00868 -0.00001 0.00012 -0.00024 -0.00012 0.00856 D2 3.13699 -0.00000 -0.00019 0.00015 -0.00004 3.13695 D3 -0.00983 0.00001 -0.00009 0.00024 0.00015 -0.00969 D4 3.12762 0.00000 0.00002 0.00011 0.00014 3.12775 D5 -0.90224 0.00002 0.00022 0.00031 0.00053 -0.90171 D6 1.63981 0.00004 0.00029 0.00045 0.00074 1.64055 D7 2.86042 0.00000 0.00000 0.00031 0.00032 2.86073 D8 -0.00674 0.00001 -0.00000 0.00017 0.00017 -0.00657 D9 3.13471 -0.00000 -0.00010 -0.00000 -0.00010 3.13461 D10 0.00524 -0.00000 -0.00003 -0.00001 -0.00004 0.00520 D11 -3.13116 -0.00001 -0.00077 0.00031 -0.00046 -3.13162 D12 -0.00172 0.00001 -0.00006 0.00024 0.00018 -0.00154 D13 3.13545 -0.00000 0.00077 -0.00059 0.00018 3.13564 D14 0.00533 -0.00001 0.00004 -0.00026 -0.00022 0.00511 D15 -3.13612 0.00000 0.00013 -0.00009 0.00005 -3.13607 D16 -0.00238 -0.00000 0.00006 -0.00015 -0.00009 -0.00247 D17 3.13429 0.00000 0.00076 -0.00045 0.00031 3.13460 D18 -3.13897 0.00001 -0.00088 0.00078 -0.00009 -3.13906 D19 -0.00230 0.00001 -0.00018 0.00048 0.00031 -0.00199 D20 -0.82194 -0.00002 -0.00169 0.00010 -0.00159 -0.82353 D21 -2.97458 -0.00001 -0.00232 0.00031 -0.00201 -2.97660 D22 1.23143 0.00001 -0.00246 0.00050 -0.00196 1.22947 D23 2.31419 -0.00003 -0.00067 -0.00092 -0.00159 2.31260 D24 0.16155 -0.00003 -0.00130 -0.00071 -0.00201 0.15954 D25 -1.91562 -0.00000 -0.00143 -0.00052 -0.00196 -1.91758 D26 -0.00491 0.00000 -0.00012 0.00017 0.00005 -0.00486 D27 -3.13402 0.00000 0.00018 -0.00020 -0.00002 -3.13403 D28 -0.00300 0.00000 0.00004 0.00002 0.00006 -0.00293 D29 -3.13769 0.00000 0.00000 0.00001 0.00001 -3.13768 D30 1.20773 0.00002 0.00060 0.00017 0.00077 1.20849 D31 -1.29195 -0.00001 0.00074 -0.00003 0.00070 -1.29124 D32 -2.59643 0.00003 0.00059 0.00016 0.00075 -2.59568 D33 -2.96705 0.00002 0.00121 -0.00004 0.00117 -2.96588 D34 0.81646 -0.00001 0.00135 -0.00024 0.00111 0.81757 D35 -0.48803 0.00002 0.00120 -0.00004 0.00116 -0.48686 D36 -0.86474 0.00001 0.00097 0.00005 0.00102 -0.86373 D37 2.91877 -0.00003 0.00111 -0.00015 0.00096 2.91972 D38 1.61428 0.00001 0.00096 0.00005 0.00100 1.61529 D39 -0.03768 -0.00004 -0.00076 -0.00039 -0.00115 -0.03883 D40 -2.56103 -0.00002 0.00047 -0.00017 0.00030 -2.56073 D41 2.45314 -0.00001 -0.00093 -0.00018 -0.00111 2.45203 D42 -0.07021 0.00001 0.00030 0.00004 0.00034 -0.06987 D43 0.07302 0.00001 0.00015 0.00022 0.00037 0.07339 D44 2.66895 -0.00000 -0.00025 0.00029 0.00004 2.66900 D45 -2.39813 -0.00000 0.00019 0.00018 0.00037 -2.39776 D46 0.19781 -0.00001 -0.00020 0.00025 0.00005 0.19785 D47 -2.87570 0.00002 0.00265 0.00022 0.00288 -2.87282 D48 0.28164 0.00002 0.00241 -0.00000 0.00241 0.28405 D49 -0.28340 -0.00001 0.00132 0.00002 0.00135 -0.28205 D50 2.87393 -0.00001 0.00108 -0.00020 0.00088 2.87482 D51 2.29363 0.00001 0.00265 0.00027 0.00292 2.29654 D52 -0.83223 0.00000 0.00241 0.00004 0.00245 -0.82977 D53 0.06928 -0.00001 -0.00385 -0.00026 -0.00410 0.06518 D54 3.07292 -0.00001 -0.00332 -0.00009 -0.00341 3.06951 D55 -2.48049 -0.00000 -0.00256 -0.00001 -0.00257 -2.48306 D56 0.52315 -0.00000 -0.00204 0.00015 -0.00188 0.52126 D57 1.23687 -0.00003 -0.00396 -0.00033 -0.00429 1.23258 D58 -2.04268 -0.00003 -0.00343 -0.00017 -0.00360 -2.04628 D59 -0.20430 -0.00000 -0.00066 -0.00034 -0.00100 -0.20530 D60 -2.55667 0.00001 -0.00100 -0.00004 -0.00103 -2.55771 D61 2.32043 0.00001 0.00075 -0.00005 0.00070 2.32113 D62 -0.03195 0.00002 0.00042 0.00025 0.00067 -0.03128 D63 3.13415 0.00001 -0.00047 0.00017 -0.00030 3.13385 D64 -0.20901 0.00001 -0.00082 0.00012 -0.00070 -0.20971 D65 -0.02330 0.00001 -0.00023 0.00040 0.00017 -0.02313 D66 2.91673 0.00001 -0.00058 0.00034 -0.00023 2.91649 D67 -2.83297 -0.00001 0.00055 -0.00048 0.00007 -2.83290 D68 0.50800 0.00000 0.00063 -0.00030 0.00032 0.50833 D69 0.50597 0.00000 0.00090 -0.00039 0.00051 0.50649 D70 -2.43624 0.00002 0.00098 -0.00021 0.00077 -2.43547 D71 -0.26950 -0.00000 -0.00181 0.00064 -0.00117 -0.27067 D72 2.65763 -0.00001 -0.00192 0.00050 -0.00142 2.65620 D73 2.74355 0.00001 0.00287 -0.00029 0.00259 2.74614 D74 -0.25452 0.00001 0.00238 -0.00048 0.00190 -0.25262 D75 -0.11508 -0.00004 0.00047 -0.00027 0.00020 -0.11488 D76 3.01249 -0.00003 0.00014 0.00014 0.00028 3.01277 D77 1.20316 0.00003 0.00066 0.00006 0.00072 1.20388 D78 -1.95245 0.00004 0.00033 0.00047 0.00080 -1.95165 D79 -2.73304 -0.00000 0.00099 -0.00036 0.00063 -2.73241 D80 0.39453 -0.00000 0.00066 0.00005 0.00071 0.39524 D81 0.00947 -0.00001 0.00005 -0.00020 -0.00015 0.00932 D82 -3.13962 -0.00001 0.00010 -0.00019 -0.00009 -3.13971 D83 -3.12752 -0.00000 -0.00008 -0.00006 -0.00014 -3.12766 D84 0.00657 -0.00000 -0.00003 -0.00005 -0.00008 0.00649 D85 -3.02093 -0.00001 -0.00078 -0.00033 -0.00112 -3.02205 D86 0.12159 -0.00001 -0.00086 -0.00029 -0.00115 0.12044 D87 0.12847 -0.00001 -0.00083 -0.00035 -0.00118 0.12730 D88 -3.01219 -0.00001 -0.00090 -0.00031 -0.00121 -3.01340 D89 -3.13358 -0.00000 -0.00007 0.00000 -0.00007 -3.13364 D90 0.01647 -0.00000 -0.00020 0.00004 -0.00016 0.01632 D91 0.00709 -0.00000 0.00001 -0.00004 -0.00003 0.00706 D92 -3.12605 -0.00000 -0.00013 0.00000 -0.00012 -3.12617 D93 3.13512 0.00000 0.00008 -0.00001 0.00007 3.13518 D94 -0.00516 0.00000 0.00007 0.00001 0.00008 -0.00509 D95 -0.00556 0.00000 0.00001 0.00002 0.00003 -0.00553 D96 3.13734 0.00000 -0.00001 0.00005 0.00004 3.13738 D97 -0.00365 0.00000 -0.00001 0.00002 0.00001 -0.00364 D98 -3.14107 -0.00000 -0.00005 0.00002 -0.00003 -3.14110 D99 3.12960 0.00000 0.00012 -0.00002 0.00010 3.12970 D100 -0.00782 0.00000 0.00008 -0.00002 0.00006 -0.00776 D101 -0.00138 0.00000 0.00000 0.00001 0.00001 -0.00137 D102 -3.14069 -0.00000 0.00004 -0.00005 -0.00002 -3.14071 D103 3.13606 0.00000 0.00004 0.00001 0.00005 3.13611 D104 -0.00326 -0.00000 0.00008 -0.00005 0.00003 -0.00323 D105 0.00288 -0.00000 0.00001 -0.00002 -0.00001 0.00287 D106 -3.14007 0.00000 0.00001 -0.00001 0.00000 -3.14006 D107 -3.14099 0.00000 -0.00002 0.00004 0.00002 -3.14098 D108 -0.00075 0.00000 -0.00002 0.00005 0.00003 -0.00072 D109 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00062 D110 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D111 -3.13960 -0.00000 -0.00002 -0.00001 -0.00003 -3.13962 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00004 0.00063 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.011097 0.000006 NO RMS Displacement 0.001636 0.000004 NO Predicted change in Energy=-8.016329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631749 5.305841 7.291475 2 9 0 -1.110311 7.939124 3.841548 3 9 0 3.896741 9.616948 3.882941 4 8 0 3.107731 5.623580 4.902012 5 1 0 3.247085 5.388203 3.963153 6 7 0 5.266045 7.449862 0.952703 7 7 0 4.342399 6.053410 2.456907 8 7 0 4.951607 7.082986 3.083441 9 7 0 2.052731 7.542595 8.478839 10 7 0 -0.389179 9.408162 15.448940 11 6 0 4.554529 6.319058 1.180627 12 6 0 5.494017 7.904744 2.173120 13 6 0 4.938582 7.166360 4.535995 14 6 0 3.537105 6.924525 5.062799 15 6 0 2.421602 8.006884 4.925799 16 6 0 1.063684 7.516741 4.592845 17 6 0 0.120370 8.372075 4.154708 18 6 0 0.354853 9.802375 4.259328 19 6 0 1.644032 10.185755 4.205302 20 6 0 2.666192 9.345668 4.365511 21 6 0 3.074148 7.576288 6.296084 22 6 0 2.290713 6.918819 7.362799 23 6 0 0.995785 5.527449 8.867666 24 6 0 1.318706 6.766651 9.349377 25 6 0 0.951506 7.318485 10.667190 26 6 0 0.331053 6.523926 11.640691 27 6 0 -0.017405 7.056681 12.871439 28 6 0 0.258003 8.402082 13.145098 29 6 0 0.882396 9.205244 12.184563 30 6 0 1.225022 8.661806 10.955605 31 6 0 -0.100572 8.959485 14.421069 32 1 0 4.182761 5.675486 0.396563 33 1 0 6.029344 8.803455 2.443188 34 1 0 0.830658 6.466554 4.718084 35 1 0 -0.474058 10.440935 4.559659 36 1 0 3.704131 8.367371 6.690419 37 1 0 0.424181 4.742898 9.341441 38 1 0 0.123061 5.477935 11.443841 39 1 0 -0.496798 6.438437 13.621854 40 1 0 1.093926 10.245802 12.403752 41 1 0 1.708263 9.274106 10.203750 42 1 0 5.328372 8.139564 4.823427 43 1 0 5.580240 6.381645 4.945449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133718 0.000000 3 F 5.944235 5.280850 0.000000 4 O 2.826484 4.927292 4.196192 0.000000 5 H 3.700516 5.050632 4.279108 0.977894 0.000000 6 N 7.614785 7.017315 3.893269 4.857022 4.170065 7 N 5.592810 5.933397 3.864064 2.772669 1.977622 8 N 5.646880 6.168837 2.858830 2.972700 2.559605 9 N 2.567124 5.627302 5.368947 4.193964 5.143860 10 N 9.351867 11.722186 12.336330 11.738361 12.700621 11 C 6.849212 6.464946 4.314077 4.052853 3.212219 12 C 6.918740 6.811900 2.899383 4.283097 3.819149 13 C 4.689279 6.137469 2.741768 2.422014 2.520149 14 C 3.349256 4.911145 2.961511 1.379374 1.911444 15 C 3.676401 3.695212 2.419896 2.480217 2.909570 16 C 3.534597 2.338612 3.597367 2.803172 3.113587 17 C 4.639543 1.341675 3.985542 4.127591 4.326260 18 C 5.571642 2.406855 3.566654 5.045167 5.285607 19 C 5.773921 3.572964 2.345668 4.841617 5.064081 20 C 5.094265 4.063849 1.349340 3.786387 4.020057 21 C 2.868144 4.864781 3.265610 2.399507 3.203153 22 C 1.743851 5.000720 4.687072 2.898385 3.849029 23 C 1.714041 5.959335 7.070150 4.493992 5.398331 24 C 2.543015 6.132780 6.682243 4.928111 5.884740 25 C 3.988599 7.157211 7.744894 6.384300 7.344371 26 C 4.700130 8.056484 9.080947 7.343729 8.290819 27 C 6.076278 9.138494 10.132552 8.679403 9.633186 28 C 6.763046 9.415022 10.025162 9.153660 10.115640 29 C 6.301522 8.670630 8.841533 8.415223 9.367663 30 C 4.985357 7.522357 7.620562 7.030036 7.981203 31 C 8.196412 10.676468 11.289947 10.584607 11.546812 32 H 7.360986 6.708844 5.269892 4.632219 3.698458 33 H 7.421457 7.326469 2.698639 4.969229 4.659957 34 H 2.934509 2.589235 4.474741 2.435056 2.751705 35 H 6.185986 2.679469 4.498976 6.012764 6.303398 36 H 3.745530 5.610553 3.079038 3.329036 4.064764 37 H 2.444890 6.543649 8.100016 5.261708 6.108288 38 H 4.421301 8.085389 9.409532 7.192009 8.107297 39 H 6.774008 9.913770 11.146862 9.470600 10.412019 40 H 7.129365 9.137328 8.991966 9.038609 9.973769 41 H 4.922837 7.085488 6.697731 6.587357 7.510876 42 H 5.271268 6.516202 2.262022 3.356724 3.555532 43 H 4.717178 6.957572 3.798721 2.586474 2.719456 6 7 8 9 10 6 N 0.000000 7 N 2.250740 0.000000 8 N 2.184837 1.350446 0.000000 9 N 8.183929 6.612406 6.142072 0.000000 10 N 15.683028 14.227969 13.668797 7.617452 0.000000 11 C 1.355331 1.320780 2.088530 7.811525 15.413227 12 C 1.322235 2.198681 1.340962 7.192753 14.598618 13 C 3.609375 2.432427 1.455003 4.900582 12.349213 14 C 4.489777 2.863217 2.437988 3.775540 11.377877 15 C 4.917989 3.687946 3.263250 3.602183 10.981829 16 C 5.560121 4.177744 4.193137 4.009966 11.114993 17 C 6.130357 5.107276 5.113728 4.808342 11.353096 18 C 6.370863 5.762290 5.468815 5.078747 11.221248 19 C 5.584218 5.235871 4.671810 5.041472 11.452422 20 C 4.690477 4.158293 3.462161 4.532866 11.497025 21 C 5.776860 4.320520 3.753568 2.410155 9.956163 22 C 7.086885 5.387590 5.041847 1.300491 8.874926 23 C 9.196598 7.250812 7.178125 2.308491 7.764743 24 C 9.303353 7.560262 7.249827 1.377939 6.862880 25 C 10.630323 8.972587 8.577268 2.460041 5.387886 26 C 11.808665 10.032655 9.741078 3.741546 4.831182 27 C 13.043225 11.334766 10.977099 4.880217 3.508730 28 C 13.215207 11.680581 11.180647 5.072843 2.595907 29 C 12.184104 10.795043 10.192785 4.226875 3.509165 30 C 10.856184 9.420703 8.851615 2.841146 4.832468 31 C 14.576571 13.089172 12.553389 6.477221 1.158069 32 H 2.152023 2.100793 3.129136 8.564246 16.168165 33 H 2.153226 3.226255 2.128721 7.337050 14.515946 34 H 5.900648 4.197134 4.475966 4.098121 11.193405 35 H 7.409820 6.846182 6.549267 5.490447 10.938476 36 H 6.016874 4.866664 4.026926 2.570180 9.723689 37 H 10.056948 8.029114 8.070698 3.351799 7.728375 38 H 11.849166 9.944796 9.787101 4.096057 5.634704 39 H 13.954953 12.174650 11.881023 5.845499 3.488423 40 H 12.504015 11.272465 10.571344 4.861233 3.489184 41 H 10.078072 8.793471 8.125213 2.468219 5.650598 42 H 3.932184 3.305238 2.070232 4.944515 12.132652 43 H 4.145096 2.798719 2.086656 5.126009 12.454601 11 12 13 14 15 11 C 0.000000 12 C 2.093342 0.000000 13 C 3.481941 2.537104 0.000000 14 C 4.058694 3.624993 1.516622 0.000000 15 C 4.628655 4.126428 2.682092 1.560326 0.000000 16 C 5.026299 5.062951 3.891123 2.586386 1.481567 17 C 5.720297 5.746405 4.981394 3.820223 2.454304 18 C 6.264916 5.862105 5.294874 4.365125 2.817698 19 C 5.707101 4.914790 4.481089 3.867124 2.423058 20 C 4.782224 3.857387 3.153126 2.665827 1.471764 21 C 5.471750 4.791918 2.596549 1.469733 1.577628 22 C 6.610887 6.177862 3.881148 2.616014 2.672076 23 C 8.507753 8.408482 6.082355 4.784050 4.870202 24 C 8.797691 8.380163 6.035885 4.829179 4.724680 25 C 10.196838 9.650251 7.315153 6.184637 5.966461 26 C 11.282404 10.871879 8.492275 7.328568 7.187443 27 C 12.574648 12.064370 9.698117 8.580610 8.365695 28 C 12.882068 12.167476 9.876815 8.846425 8.508479 29 C 11.954130 11.098979 8.894395 7.935280 7.516307 30 C 10.588876 9.794361 7.565599 6.564225 6.182176 31 C 14.281146 13.506449 11.239353 10.244558 9.870611 32 H 1.080348 3.137696 4.464176 4.873472 5.389905 33 H 3.152994 1.080367 2.872226 4.074800 4.451256 34 H 5.138343 5.503831 4.171082 2.766482 2.224154 35 H 7.327647 6.909831 6.326142 5.357959 3.800462 36 H 5.939408 4.880953 2.758231 2.181478 2.211044 37 H 9.281322 9.331952 7.024620 5.723335 5.843046 38 H 11.210662 10.985574 8.588268 7.380110 7.359602 39 H 13.428115 13.004362 10.612542 9.474496 9.305829 40 H 12.383603 11.380123 9.282561 8.419596 7.918035 41 H 9.912128 8.983212 6.855727 5.940923 5.474621 42 H 4.145246 2.665840 1.087050 2.177672 2.911597 43 H 3.902549 3.164344 1.093232 2.117283 3.552293 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416154 1.453165 0.000000 19 C 2.758737 2.369291 1.346061 0.000000 20 C 2.442271 2.733775 2.358420 1.332750 0.000000 21 C 2.635628 3.734109 4.061823 3.636745 2.650329 22 C 3.088002 4.136930 4.657681 4.589211 3.874831 23 C 4.715504 5.574066 6.318431 6.622512 6.135018 24 C 4.822060 5.567582 6.004434 6.185273 5.771131 25 C 6.078614 6.649305 6.898290 7.103297 6.838185 26 C 7.155037 7.713623 8.076714 8.391538 8.145142 27 C 8.361551 8.816498 9.046871 9.362340 9.208255 28 C 8.635622 8.991493 8.995950 9.220765 9.152643 29 C 7.779337 8.108848 7.965188 8.075276 8.021173 30 C 6.466987 6.896115 6.848228 6.932862 6.780411 31 C 10.001549 10.285525 10.206805 10.435960 10.436396 32 H 5.543252 6.156156 6.826789 6.426053 5.614514 33 H 5.561874 6.166957 6.041196 4.924100 3.911536 34 H 1.082994 2.110192 3.400669 3.841480 3.432606 35 H 3.304037 2.190323 1.088600 2.162635 3.331437 36 H 3.477836 4.390124 4.380309 3.704907 2.727559 37 H 5.536454 6.337619 7.171540 7.582390 7.139466 38 H 7.209552 7.842672 8.388787 8.767745 8.457519 39 H 9.226095 9.682288 9.984903 10.358426 10.204723 40 H 8.273993 8.515010 8.189903 8.217104 8.239878 41 H 5.914902 6.318699 6.119390 6.067668 5.916737 42 H 4.316091 5.255904 5.274375 4.259499 2.958306 43 H 4.670338 5.864918 6.283059 5.523840 4.196837 21 22 23 24 25 21 C 0.000000 22 C 1.477809 0.000000 23 C 3.889777 2.424329 0.000000 24 C 3.613819 2.216854 1.368191 0.000000 25 C 4.866071 3.587786 2.539303 1.475123 0.000000 26 C 6.098923 4.721923 3.020679 2.506889 1.401424 27 C 7.284435 5.974239 4.404011 3.778126 2.421992 28 C 7.451282 6.306104 5.206175 4.266992 2.791980 29 C 6.490875 5.519103 4.953871 3.765020 2.422200 30 C 5.129207 4.133033 3.773094 2.486033 1.400895 31 C 8.832184 7.726689 6.619755 5.704816 4.229817 32 H 6.296540 7.324901 9.051978 9.462892 10.891567 33 H 5.008385 6.460015 8.794478 8.604308 9.778742 34 H 2.958858 3.054639 4.257724 4.666596 6.011011 35 H 4.879666 5.282694 6.697888 6.297282 7.005988 36 H 1.085444 2.132639 4.487838 3.914410 4.948921 37 H 4.932000 3.483331 1.080145 2.212649 2.944372 38 H 6.293759 4.840430 2.720437 2.734436 2.162667 39 H 8.228807 6.868533 5.065571 4.653798 3.406186 40 H 6.953503 6.157298 5.897152 4.635108 3.406629 41 H 4.474157 3.735990 4.041062 2.677506 2.147537 42 H 2.750913 4.143187 6.476907 6.200526 7.347156 43 H 3.087375 4.117417 6.093493 6.140316 7.418974 26 27 28 29 30 26 C 0.000000 27 C 1.385638 0.000000 28 C 2.407498 1.400300 0.000000 29 C 2.790921 2.428531 1.399130 0.000000 30 C 2.416414 2.791142 2.407584 1.386741 0.000000 31 C 3.721391 2.455388 1.437838 2.455318 3.722264 32 H 11.915784 13.235242 13.614815 12.740036 11.364845 33 H 11.057162 12.180428 12.165539 11.024830 9.775624 34 H 6.940848 8.218556 8.665377 7.953074 6.624298 35 H 8.132169 8.985955 8.854524 7.842580 6.852759 36 H 6.267466 7.332991 7.317095 6.232963 4.942114 37 H 2.909859 4.243758 5.280629 5.310916 4.313318 38 H 1.084485 2.133122 3.385723 3.875318 3.404369 39 H 2.148872 1.084050 2.157063 3.409281 3.875166 40 H 3.875126 3.409440 2.155845 1.084229 2.150200 41 H 3.394849 3.874464 3.393407 2.147188 1.083384 42 H 8.605729 9.722164 9.748219 8.665373 7.396880 43 H 8.508847 9.726800 9.982115 9.080045 7.764602 31 32 33 34 35 31 C 0.000000 32 H 15.027254 0.000000 33 H 13.456219 4.169260 0.000000 34 H 10.061302 5.526113 6.136985 0.000000 35 H 9.979058 7.856643 7.032427 4.186058 0.000000 36 H 8.636510 6.862066 4.861662 3.969893 5.128067 37 H 6.622506 9.747178 9.771994 4.950923 7.492656 38 H 4.586403 11.771259 11.267432 6.834754 8.507636 39 H 2.674214 14.049508 13.158511 9.002224 9.906759 40 H 2.674136 13.213678 11.209440 8.568636 8.001653 41 H 4.599636 10.735647 8.894918 6.224553 6.162773 42 H 11.057144 5.194346 2.568589 4.799946 6.247725 43 H 11.344790 4.810818 3.511149 4.755779 7.299397 36 37 38 39 40 36 H 0.000000 37 H 5.560826 0.000000 38 H 6.615733 2.247452 0.000000 39 H 8.331469 4.695209 2.459782 0.000000 40 H 6.556207 6.333108 4.959493 4.302349 0.000000 41 H 4.141153 4.787931 4.296697 4.958502 2.482260 42 H 2.485098 7.483373 8.832294 10.688253 8.934657 43 H 3.241576 6.971024 8.533850 10.593093 9.522868 41 42 43 41 H 0.000000 42 H 6.583331 0.000000 43 H 7.142007 1.780058 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278363 0.0637850 0.0618747 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3899286034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.001411 -0.000426 0.000219 Rot= 1.000000 0.000006 0.000007 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 999. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2241 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2354 41. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408424 A.U. after 8 cycles NFock= 8 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 0.000003728 0.000007794 -0.000016599 2 9 -0.000115150 -0.000066857 -0.000011536 3 9 -0.000075931 -0.000003353 0.000027852 4 8 -0.000002937 0.000115397 0.000024835 5 1 0.000025244 -0.000031801 -0.000024694 6 7 0.000001468 0.000000666 -0.000133781 7 7 0.000010982 0.000017013 0.000085735 8 7 0.000030300 -0.000099651 -0.000100758 9 7 -0.000038342 -0.000020864 0.000051263 10 7 0.000003832 -0.000008416 -0.000051679 11 6 0.000036358 0.000092754 0.000069741 12 6 -0.000067653 -0.000048505 0.000123784 13 6 -0.000141229 0.000024589 0.000012686 14 6 0.000155436 -0.000137961 -0.000059909 15 6 -0.000105483 0.000108692 0.000087784 16 6 -0.000041154 -0.000034089 -0.000021511 17 6 0.000206093 0.000137080 0.000041708 18 6 -0.000053221 -0.000098275 -0.000034753 19 6 -0.000017276 0.000077827 0.000012445 20 6 0.000112466 -0.000028718 -0.000034053 21 6 -0.000059555 -0.000025877 -0.000000189 22 6 -0.000003653 -0.000083340 0.000005561 23 6 0.000024128 0.000063016 0.000006081 24 6 0.000031231 0.000039692 -0.000029251 25 6 0.000014612 0.000064326 0.000019392 26 6 0.000026198 0.000037810 -0.000054890 27 6 0.000009758 0.000078212 0.000029535 28 6 0.000006919 -0.000045573 -0.000076676 29 6 -0.000039327 -0.000006631 0.000086916 30 6 -0.000007842 -0.000153659 -0.000066097 31 6 -0.000013351 0.000020217 0.000131855 32 1 0.000006562 0.000012430 -0.000018041 33 1 0.000009288 0.000013414 -0.000018871 34 1 -0.000012465 -0.000000632 -0.000008947 35 1 0.000024865 0.000022110 -0.000001318 36 1 0.000005061 0.000031711 -0.000009669 37 1 0.000003891 -0.000023566 -0.000023823 38 1 -0.000004074 -0.000015644 -0.000004218 39 1 -0.000000883 0.000000496 0.000003373 40 1 -0.000000964 -0.000009191 0.000002099 41 1 0.000009869 0.000009611 -0.000015783 42 1 0.000004623 0.000000632 -0.000006905 43 1 0.000037577 -0.000032886 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206093 RMS 0.000058317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130848 RMS 0.000028267 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= -9.31D-07 DEPred=-8.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.29D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00498 0.01046 0.01099 0.01128 Eigenvalues --- 0.01443 0.01497 0.01670 0.01689 0.01784 Eigenvalues --- 0.01792 0.01823 0.01860 0.01911 0.02045 Eigenvalues --- 0.02091 0.02103 0.02116 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02326 0.02376 0.02392 0.02463 0.02515 Eigenvalues --- 0.02520 0.02552 0.02713 0.02919 0.03206 Eigenvalues --- 0.03495 0.04705 0.05719 0.05786 0.06740 Eigenvalues --- 0.08176 0.09152 0.09174 0.11313 0.12770 Eigenvalues --- 0.13652 0.15535 0.15806 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16177 Eigenvalues --- 0.16422 0.17755 0.18020 0.20387 0.20967 Eigenvalues --- 0.21975 0.22469 0.22952 0.23252 0.23325 Eigenvalues --- 0.23843 0.23996 0.24358 0.24514 0.24670 Eigenvalues --- 0.24996 0.25066 0.25203 0.25964 0.26656 Eigenvalues --- 0.29510 0.30150 0.30676 0.31498 0.32135 Eigenvalues --- 0.33266 0.33412 0.34255 0.34581 0.34974 Eigenvalues --- 0.35061 0.35141 0.35231 0.35303 0.35411 Eigenvalues --- 0.35431 0.35442 0.35525 0.35610 0.35710 Eigenvalues --- 0.35925 0.35955 0.36422 0.40083 0.41891 Eigenvalues --- 0.42491 0.43019 0.43689 0.45728 0.46441 Eigenvalues --- 0.46936 0.47633 0.48172 0.48928 0.49453 Eigenvalues --- 0.50444 0.51431 0.52140 0.52964 0.54437 Eigenvalues --- 0.54999 0.56783 0.58462 0.60221 0.61924 Eigenvalues --- 0.62889 0.64964 1.30616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.00921240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33129 0.55297 -0.93440 -0.12714 0.05684 RFO-DIIS coefs: 0.24087 -0.01522 -0.03564 -0.06360 -0.00598 Iteration 1 RMS(Cart)= 0.00196319 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00004 0.00014 -0.00021 -0.00007 3.29533 R2 3.23907 0.00000 -0.00010 0.00007 -0.00003 3.23904 R3 2.53540 0.00013 0.00015 0.00011 0.00026 2.53566 R4 2.54988 -0.00008 -0.00013 -0.00001 -0.00014 2.54974 R5 1.84795 0.00003 -0.00037 0.00025 -0.00011 1.84784 R6 2.60664 -0.00008 0.00005 -0.00019 -0.00014 2.60649 R7 2.56120 -0.00003 0.00019 -0.00012 0.00007 2.56127 R8 2.49866 0.00003 0.00022 -0.00007 0.00014 2.49881 R9 2.55197 -0.00010 -0.00018 -0.00001 -0.00019 2.55178 R10 2.49591 0.00004 -0.00005 0.00006 0.00001 2.49592 R11 2.53405 -0.00004 -0.00018 0.00003 -0.00014 2.53391 R12 2.74956 -0.00001 0.00005 -0.00006 -0.00000 2.74956 R13 2.45757 0.00001 0.00005 -0.00003 0.00002 2.45759 R14 2.60393 -0.00009 -0.00008 -0.00000 -0.00008 2.60385 R15 2.18843 -0.00005 0.00005 -0.00006 -0.00001 2.18842 R16 2.04156 0.00000 -0.00002 0.00002 -0.00000 2.04156 R17 2.04160 0.00001 -0.00001 0.00002 0.00001 2.04161 R18 2.86600 -0.00008 -0.00011 -0.00008 -0.00019 2.86581 R19 2.05423 0.00000 -0.00006 0.00001 -0.00005 2.05418 R20 2.06591 0.00005 0.00001 0.00007 0.00008 2.06599 R21 2.94859 0.00008 0.00069 0.00020 0.00089 2.94948 R22 2.77739 0.00003 -0.00008 0.00001 -0.00008 2.77732 R23 2.79975 0.00000 -0.00029 0.00003 -0.00026 2.79949 R24 2.78123 0.00002 0.00000 -0.00003 -0.00003 2.78121 R25 2.98129 0.00000 -0.00030 0.00002 -0.00028 2.98100 R26 2.54475 -0.00004 -0.00003 0.00002 -0.00000 2.54475 R27 2.04656 0.00000 0.00000 0.00001 0.00001 2.04658 R28 2.74608 -0.00005 -0.00014 -0.00019 -0.00033 2.74575 R29 2.54369 0.00001 0.00021 0.00002 0.00023 2.54392 R30 2.05716 -0.00001 -0.00005 0.00003 -0.00001 2.05714 R31 2.51853 0.00004 0.00009 0.00009 0.00018 2.51871 R32 2.79265 -0.00001 0.00003 -0.00002 0.00001 2.79266 R33 2.05119 0.00002 0.00002 0.00003 0.00005 2.05124 R34 2.58551 -0.00000 0.00002 -0.00003 -0.00002 2.58549 R35 2.04118 0.00000 -0.00006 0.00006 0.00000 2.04118 R36 2.78758 0.00000 0.00003 -0.00001 0.00001 2.78759 R37 2.64831 -0.00004 0.00000 -0.00004 -0.00004 2.64827 R38 2.64731 -0.00011 -0.00016 -0.00002 -0.00018 2.64713 R39 2.61848 0.00005 0.00019 -0.00008 0.00010 2.61858 R40 2.04938 0.00001 -0.00007 0.00008 0.00001 2.04939 R41 2.64618 -0.00007 -0.00012 0.00001 -0.00011 2.64607 R42 2.04856 0.00000 -0.00006 0.00004 -0.00002 2.04854 R43 2.64397 -0.00004 -0.00003 -0.00004 -0.00007 2.64391 R44 2.71712 0.00008 0.00005 0.00010 0.00015 2.71727 R45 2.62056 0.00008 0.00016 -0.00002 0.00015 2.62071 R46 2.04890 -0.00001 -0.00008 0.00005 -0.00004 2.04886 R47 2.04730 0.00002 0.00001 0.00002 0.00004 2.04734 A1 1.55380 -0.00004 -0.00023 0.00017 -0.00007 1.55374 A2 1.86980 0.00003 0.00017 0.00001 0.00019 1.86998 A3 1.79500 -0.00009 -0.00041 0.00007 -0.00034 1.79466 A4 1.79520 -0.00005 -0.00007 -0.00016 -0.00024 1.79496 A5 1.91211 0.00003 0.00004 0.00014 0.00018 1.91230 A6 2.09765 0.00003 -0.00002 -0.00001 -0.00002 2.09762 A7 2.27342 -0.00006 -0.00003 -0.00014 -0.00016 2.27325 A8 1.94932 0.00001 -0.00011 0.00012 0.00001 1.94932 A9 1.99833 0.00007 0.00023 0.00007 0.00030 1.99863 A10 2.15991 -0.00005 -0.00015 -0.00011 -0.00026 2.15965 A11 2.12494 -0.00001 -0.00008 0.00003 -0.00005 2.12490 A12 1.92412 0.00004 0.00021 -0.00012 0.00009 1.92421 A13 2.21723 -0.00004 0.00002 -0.00013 -0.00011 2.21711 A14 2.14183 0.00001 -0.00022 0.00025 0.00003 2.14186 A15 1.92400 0.00003 0.00009 -0.00003 0.00006 1.92406 A16 1.88816 -0.00002 0.00014 -0.00017 -0.00003 1.88813 A17 1.90447 -0.00002 -0.00014 0.00002 -0.00012 1.90436 A18 1.96304 -0.00001 0.00008 0.00005 0.00013 1.96317 A19 1.87321 0.00001 -0.00013 0.00013 -0.00001 1.87320 A20 1.91041 0.00000 -0.00005 0.00000 -0.00005 1.91037 A21 1.97964 -0.00001 -0.00016 0.00008 -0.00009 1.97955 A22 2.00585 0.00001 0.00004 -0.00022 -0.00018 2.00567 A23 2.00204 0.00001 -0.00008 0.00006 -0.00003 2.00201 A24 2.11710 0.00000 0.00018 0.00003 0.00021 2.11730 A25 2.10812 0.00001 0.00030 0.00003 0.00033 2.10845 A26 2.03253 0.00001 -0.00032 -0.00019 -0.00050 2.03202 A27 2.14792 -0.00001 -0.00049 0.00009 -0.00041 2.14751 A28 1.94733 -0.00000 0.00013 0.00007 0.00020 1.94753 A29 2.07602 0.00001 0.00051 -0.00001 0.00050 2.07652 A30 2.10621 -0.00000 0.00014 0.00001 0.00015 2.10636 A31 2.10021 -0.00002 0.00015 -0.00011 0.00004 2.10025 A32 2.08521 0.00003 -0.00002 0.00011 0.00010 2.08531 A33 2.09766 -0.00000 -0.00013 0.00000 -0.00013 2.09753 A34 2.11009 -0.00006 -0.00030 -0.00004 -0.00034 2.10975 A35 2.07423 0.00001 0.00024 -0.00009 0.00015 2.07438 A36 2.08142 0.00005 -0.00004 0.00018 0.00013 2.08154 A37 2.01749 0.00001 0.00020 0.00012 0.00032 2.01781 A38 2.06503 0.00003 0.00001 0.00005 0.00006 2.06509 A39 2.18129 -0.00003 -0.00026 -0.00013 -0.00039 2.18090 A40 2.15339 -0.00004 -0.00040 -0.00006 -0.00046 2.15293 A41 2.06075 0.00001 -0.00027 0.00007 -0.00020 2.06056 A42 2.12906 -0.00002 -0.00012 -0.00008 -0.00020 2.12886 A43 2.08483 0.00001 0.00050 -0.00000 0.00049 2.08532 A44 2.18388 0.00001 0.00012 0.00004 0.00015 2.18404 A45 2.03222 -0.00002 -0.00022 -0.00006 -0.00028 2.03194 A46 2.12835 0.00001 0.00009 -0.00003 0.00006 2.12840 A47 1.93552 -0.00002 -0.00037 -0.00001 -0.00038 1.93514 A48 1.94948 0.00000 0.00007 0.00000 0.00007 1.94955 A49 1.99281 0.00002 0.00018 -0.00014 0.00004 1.99285 A50 2.19236 0.00003 -0.00006 0.00011 0.00005 2.19241 A51 2.09794 -0.00005 -0.00012 0.00003 -0.00009 2.09785 A52 1.93188 0.00003 0.00025 -0.00017 0.00008 1.93197 A53 2.10109 -0.00005 -0.00027 0.00002 -0.00025 2.10084 A54 2.25020 0.00002 0.00002 0.00015 0.00016 2.25037 A55 1.99690 -0.00002 -0.00009 0.00002 -0.00007 1.99683 A56 2.07869 -0.00001 -0.00002 -0.00000 -0.00002 2.07867 A57 2.20757 0.00003 0.00011 -0.00002 0.00009 2.20766 A58 2.11611 0.00003 0.00007 -0.00001 0.00006 2.11617 A59 2.08753 -0.00001 0.00000 -0.00001 -0.00001 2.08752 A60 2.07955 -0.00002 -0.00007 0.00001 -0.00005 2.07950 A61 2.10639 0.00001 0.00003 -0.00001 0.00002 2.10641 A62 2.10095 -0.00001 0.00006 -0.00002 0.00005 2.10099 A63 2.07582 -0.00001 -0.00010 0.00003 -0.00007 2.07575 A64 2.08694 0.00001 -0.00005 0.00005 0.00001 2.08695 A65 2.10225 -0.00000 -0.00004 -0.00002 -0.00005 2.10220 A66 2.09398 -0.00001 0.00008 -0.00003 0.00005 2.09403 A67 2.10035 -0.00003 0.00007 -0.00007 -0.00001 2.10034 A68 2.09076 0.00002 -0.00003 0.00006 0.00003 2.09079 A69 2.09208 0.00001 -0.00004 0.00001 -0.00003 2.09205 A70 2.08715 0.00001 -0.00009 0.00005 -0.00004 2.08711 A71 2.09347 -0.00001 0.00009 -0.00002 0.00007 2.09354 A72 2.10256 -0.00000 -0.00000 -0.00003 -0.00003 2.10253 A73 2.10597 0.00001 0.00010 -0.00003 0.00007 2.10604 A74 2.07848 -0.00001 0.00000 0.00004 0.00004 2.07852 A75 2.09873 -0.00000 -0.00011 -0.00000 -0.00011 2.09862 A76 3.14141 0.00003 0.00076 -0.00037 0.00039 3.14179 A77 3.14192 -0.00003 -0.00019 -0.00026 -0.00044 3.14148 D1 0.00856 -0.00000 -0.00013 0.00012 -0.00001 0.00855 D2 3.13695 0.00000 0.00013 -0.00002 0.00011 3.13705 D3 -0.00969 -0.00000 0.00016 -0.00015 0.00001 -0.00967 D4 3.12775 0.00000 0.00006 0.00011 0.00017 3.12793 D5 -0.90171 0.00002 0.00025 0.00039 0.00065 -0.90106 D6 1.64055 0.00003 0.00040 0.00024 0.00064 1.64119 D7 2.86073 0.00001 0.00007 0.00015 0.00022 2.86095 D8 -0.00657 -0.00000 0.00001 -0.00016 -0.00015 -0.00672 D9 3.13461 0.00000 -0.00008 0.00006 -0.00002 3.13459 D10 0.00520 0.00000 0.00002 0.00015 0.00017 0.00537 D11 -3.13162 0.00001 -0.00021 0.00026 0.00004 -3.13158 D12 -0.00154 -0.00000 0.00004 0.00000 0.00004 -0.00149 D13 3.13564 -0.00002 -0.00009 -0.00057 -0.00066 3.13498 D14 0.00511 0.00000 -0.00003 0.00010 0.00007 0.00518 D15 -3.13607 -0.00000 0.00005 -0.00011 -0.00006 -3.13613 D16 -0.00247 0.00000 -0.00004 -0.00010 -0.00014 -0.00262 D17 3.13460 -0.00000 0.00018 -0.00020 -0.00002 3.13457 D18 -3.13906 0.00002 0.00010 0.00055 0.00065 -3.13841 D19 -0.00199 0.00001 0.00032 0.00044 0.00077 -0.00122 D20 -0.82353 -0.00001 -0.00089 0.00017 -0.00071 -0.82424 D21 -2.97660 -0.00000 -0.00114 0.00024 -0.00089 -2.97749 D22 1.22947 0.00001 -0.00108 0.00032 -0.00075 1.22872 D23 2.31260 -0.00003 -0.00104 -0.00053 -0.00157 2.31103 D24 0.15954 -0.00002 -0.00129 -0.00046 -0.00175 0.15779 D25 -1.91758 -0.00000 -0.00123 -0.00038 -0.00162 -1.91919 D26 -0.00486 0.00000 0.00007 -0.00006 0.00001 -0.00485 D27 -3.13403 -0.00000 -0.00018 0.00007 -0.00010 -3.13413 D28 -0.00293 -0.00000 0.00006 -0.00006 -0.00000 -0.00294 D29 -3.13768 0.00000 0.00008 -0.00009 -0.00000 -3.13769 D30 1.20849 0.00001 0.00086 -0.00012 0.00074 1.20924 D31 -1.29124 -0.00001 0.00077 0.00013 0.00091 -1.29033 D32 -2.59568 0.00002 0.00089 0.00015 0.00104 -2.59464 D33 -2.96588 -0.00000 0.00116 -0.00032 0.00083 -2.96504 D34 0.81757 -0.00002 0.00107 -0.00007 0.00100 0.81857 D35 -0.48686 0.00001 0.00118 -0.00005 0.00113 -0.48573 D36 -0.86373 0.00000 0.00106 -0.00020 0.00085 -0.86287 D37 2.91972 -0.00001 0.00097 0.00005 0.00102 2.92074 D38 1.61529 0.00002 0.00108 0.00007 0.00115 1.61644 D39 -0.03883 -0.00001 -0.00098 0.00006 -0.00092 -0.03975 D40 -2.56073 -0.00000 0.00018 0.00009 0.00028 -2.56045 D41 2.45203 -0.00001 -0.00096 -0.00009 -0.00106 2.45097 D42 -0.06987 0.00001 0.00020 -0.00006 0.00014 -0.06972 D43 0.07339 0.00002 0.00028 0.00029 0.00057 0.07395 D44 2.66900 0.00001 0.00021 0.00024 0.00045 2.66944 D45 -2.39776 0.00001 0.00028 0.00000 0.00028 -2.39748 D46 0.19785 0.00000 0.00020 -0.00004 0.00016 0.19802 D47 -2.87282 0.00001 0.00248 0.00011 0.00259 -2.87023 D48 0.28405 0.00001 0.00202 0.00019 0.00221 0.28626 D49 -0.28205 -0.00000 0.00125 0.00010 0.00135 -0.28070 D50 2.87482 -0.00001 0.00079 0.00018 0.00096 2.87578 D51 2.29654 0.00001 0.00257 0.00023 0.00280 2.29934 D52 -0.82977 0.00000 0.00211 0.00031 0.00241 -0.82736 D53 0.06518 -0.00000 -0.00357 -0.00006 -0.00363 0.06155 D54 3.06951 -0.00001 -0.00280 -0.00009 -0.00289 3.06662 D55 -2.48306 0.00000 -0.00233 0.00005 -0.00227 -2.48534 D56 0.52126 -0.00000 -0.00156 0.00002 -0.00153 0.51973 D57 1.23258 -0.00001 -0.00381 -0.00007 -0.00388 1.22870 D58 -2.04628 -0.00002 -0.00304 -0.00010 -0.00314 -2.04942 D59 -0.20530 -0.00002 -0.00100 -0.00033 -0.00134 -0.20664 D60 -2.55771 -0.00000 -0.00074 -0.00030 -0.00104 -2.55875 D61 2.32113 -0.00000 0.00045 -0.00017 0.00028 2.32141 D62 -0.03128 0.00001 0.00071 -0.00014 0.00057 -0.03071 D63 3.13385 0.00001 -0.00001 -0.00013 -0.00015 3.13370 D64 -0.20971 0.00000 -0.00061 0.00014 -0.00047 -0.21018 D65 -0.02313 0.00001 0.00046 -0.00021 0.00024 -0.02289 D66 2.91649 0.00001 -0.00014 0.00006 -0.00008 2.91641 D67 -2.83290 -0.00001 -0.00034 -0.00026 -0.00060 -2.83350 D68 0.50833 -0.00000 -0.00002 -0.00047 -0.00049 0.50784 D69 0.50649 -0.00000 0.00031 -0.00053 -0.00023 0.50626 D70 -2.43547 0.00001 0.00063 -0.00074 -0.00011 -2.43558 D71 -0.27067 0.00002 -0.00071 0.00072 0.00001 -0.27066 D72 2.65620 0.00001 -0.00102 0.00098 -0.00004 2.65616 D73 2.74614 -0.00001 0.00219 -0.00047 0.00171 2.74785 D74 -0.25262 -0.00000 0.00139 -0.00046 0.00094 -0.25168 D75 -0.11488 -0.00002 0.00043 -0.00026 0.00017 -0.11471 D76 3.01277 -0.00002 0.00071 -0.00041 0.00030 3.01307 D77 1.20388 0.00002 0.00101 -0.00016 0.00085 1.20473 D78 -1.95165 0.00002 0.00129 -0.00031 0.00098 -1.95067 D79 -2.73241 -0.00001 0.00058 -0.00019 0.00038 -2.73203 D80 0.39524 -0.00000 0.00086 -0.00034 0.00051 0.39575 D81 0.00932 0.00000 -0.00016 0.00015 -0.00001 0.00931 D82 -3.13971 -0.00000 -0.00018 0.00018 -0.00001 -3.13971 D83 -3.12766 -0.00000 -0.00005 -0.00014 -0.00019 -3.12785 D84 0.00649 -0.00000 -0.00007 -0.00011 -0.00019 0.00631 D85 -3.02205 -0.00001 -0.00095 -0.00048 -0.00143 -3.02348 D86 0.12044 -0.00001 -0.00102 -0.00038 -0.00140 0.11904 D87 0.12730 -0.00001 -0.00092 -0.00051 -0.00143 0.12586 D88 -3.01340 -0.00001 -0.00099 -0.00041 -0.00140 -3.01480 D89 -3.13364 -0.00000 -0.00008 0.00003 -0.00005 -3.13369 D90 0.01632 -0.00000 -0.00011 -0.00002 -0.00013 0.01619 D91 0.00706 -0.00000 -0.00001 -0.00006 -0.00008 0.00698 D92 -3.12617 -0.00000 -0.00004 -0.00011 -0.00016 -3.12632 D93 3.13518 0.00000 0.00007 -0.00004 0.00003 3.13522 D94 -0.00509 0.00000 0.00009 -0.00006 0.00004 -0.00505 D95 -0.00553 0.00000 0.00001 0.00005 0.00006 -0.00547 D96 3.13738 0.00000 0.00003 0.00004 0.00007 3.13745 D97 -0.00364 0.00000 -0.00001 0.00005 0.00004 -0.00360 D98 -3.14110 0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D99 3.12970 -0.00000 0.00002 0.00009 0.00011 3.12982 D100 -0.00776 0.00000 0.00003 0.00004 0.00007 -0.00769 D101 -0.00137 0.00000 0.00004 -0.00002 0.00002 -0.00135 D102 -3.14071 0.00000 0.00002 -0.00003 -0.00001 -3.14072 D103 3.13611 0.00000 0.00003 0.00004 0.00007 3.13618 D104 -0.00323 0.00000 0.00001 0.00002 0.00003 -0.00320 D105 0.00287 -0.00000 -0.00005 0.00001 -0.00004 0.00283 D106 -3.14006 -0.00000 0.00000 -0.00002 -0.00001 -3.14007 D107 -3.14098 -0.00000 -0.00003 0.00002 -0.00001 -3.14098 D108 -0.00072 -0.00000 0.00002 0.00000 0.00002 -0.00070 D109 0.00062 0.00000 0.00002 -0.00003 -0.00000 0.00062 D110 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 D111 -3.13962 -0.00000 -0.00003 -0.00000 -0.00003 -3.13965 D112 0.00063 -0.00000 -0.00005 0.00002 -0.00004 0.00060 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011695 0.000006 NO RMS Displacement 0.001963 0.000004 NO Predicted change in Energy=-4.559072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632480 5.304793 7.292512 2 9 0 -1.108918 7.936948 3.837999 3 9 0 3.898229 9.617153 3.887546 4 8 0 3.107519 5.623094 4.902126 5 1 0 3.247054 5.387655 3.963372 6 7 0 5.263699 7.453464 0.953005 7 7 0 4.341762 6.054458 2.456262 8 7 0 4.951030 7.083423 3.083522 9 7 0 2.052927 7.541958 8.479312 10 7 0 -0.389242 9.409970 15.448620 11 6 0 4.552796 6.322087 1.180211 12 6 0 5.492276 7.906708 2.174001 13 6 0 4.938541 7.165340 4.536163 14 6 0 3.537227 6.923806 5.063242 15 6 0 2.421427 8.006609 4.926798 16 6 0 1.064033 7.516117 4.592844 17 6 0 0.121329 8.370819 4.152179 18 6 0 0.355295 9.801129 4.255372 19 6 0 1.644489 10.185151 4.203236 20 6 0 2.666471 9.345280 4.366473 21 6 0 3.074273 7.575391 6.296574 22 6 0 2.291063 6.917902 7.363448 23 6 0 0.996480 5.526750 8.868622 24 6 0 1.319083 6.766139 9.350045 25 6 0 0.951767 7.318313 10.667690 26 6 0 0.329948 6.524459 11.640862 27 6 0 -0.018543 7.057590 12.871501 28 6 0 0.258181 8.402628 13.145316 29 6 0 0.883874 9.205116 12.185114 30 6 0 1.226522 8.661247 10.956266 31 6 0 -0.100423 8.960467 14.421177 32 1 0 4.180741 5.679451 0.395517 33 1 0 6.027397 8.805297 2.444903 34 1 0 0.830768 6.466086 4.718994 35 1 0 -0.474220 10.439939 4.553470 36 1 0 3.704408 8.366475 6.690734 37 1 0 0.425201 4.742013 9.342487 38 1 0 0.120787 5.478715 11.443918 39 1 0 -0.499005 6.439824 13.621612 40 1 0 1.096445 10.245431 12.404354 41 1 0 1.710775 9.273114 10.204680 42 1 0 5.329153 8.137943 4.824412 43 1 0 5.579903 6.379747 4.944508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135871 0.000000 3 F 5.943388 5.281767 0.000000 4 O 2.826836 4.925914 4.196082 0.000000 5 H 3.700931 5.048674 4.280003 0.977834 0.000000 6 N 7.615241 7.011932 3.893275 4.857460 4.170939 7 N 5.593882 5.929830 3.864982 2.773388 1.978482 8 N 5.647291 6.166094 2.859132 2.972947 2.559941 9 N 2.567134 5.629837 5.366180 4.194099 5.143994 10 N 9.352109 11.725795 12.332225 11.738668 12.700889 11 C 6.850063 6.459615 4.314578 4.053402 3.213115 12 C 6.918608 6.807757 2.898766 4.283063 3.819489 13 C 4.689257 6.136332 2.741229 2.421796 2.519798 14 C 3.349464 4.910635 2.960861 1.379297 1.911458 15 C 3.676799 3.695088 2.419678 2.480418 2.910115 16 C 3.535717 2.338505 3.597842 2.802682 3.113224 17 C 4.641744 1.341812 3.986020 4.126711 4.324936 18 C 5.574267 2.406925 3.566725 5.044700 5.284532 19 C 5.775956 3.573383 2.345555 4.841619 5.063765 20 C 5.094740 4.064018 1.349265 3.786306 4.020244 21 C 2.868148 4.865635 3.263604 2.399387 3.203103 22 C 1.743813 5.002711 4.685172 2.898489 3.849168 23 C 1.714026 5.962292 7.068427 4.494315 5.398695 24 C 2.543067 6.135849 6.679759 4.928392 5.885026 25 C 3.988667 7.160574 7.741877 6.384573 7.344635 26 C 4.700247 8.059165 9.078067 7.344245 8.291301 27 C 6.076454 9.141463 10.129359 8.679919 9.633668 28 C 6.763179 9.418703 10.021543 9.153946 10.115904 29 C 6.301626 8.674896 8.837746 8.415308 9.367746 30 C 4.985346 7.526528 7.616993 7.030017 7.981198 31 C 8.196631 10.680277 11.286179 10.584956 11.547132 32 H 7.362237 6.702795 5.270632 4.632980 3.699528 33 H 7.420791 7.322686 2.696977 4.968908 4.660078 34 H 2.935020 2.588817 4.475471 2.434700 2.751802 35 H 6.189529 2.679497 4.498749 6.012688 6.302513 36 H 3.745520 5.611657 3.075651 3.328895 4.064609 37 H 2.444717 6.546795 8.098474 5.261933 6.108566 38 H 4.421497 8.087342 9.407151 7.192806 8.108046 39 H 6.774144 9.916272 11.143748 9.471193 10.412569 40 H 7.129388 9.141946 8.987811 9.038466 9.973630 41 H 4.922848 7.090180 6.693990 6.587157 7.510717 42 H 5.271019 6.516300 2.261266 3.356511 3.555363 43 H 4.717075 6.956261 3.798157 2.585924 2.718282 6 7 8 9 10 6 N 0.000000 7 N 2.250992 0.000000 8 N 2.184902 1.350345 0.000000 9 N 8.183042 6.612757 6.141971 0.000000 10 N 15.681407 14.228255 13.668467 7.617409 0.000000 11 C 1.355367 1.320783 2.088257 7.811165 15.412536 12 C 1.322312 2.198678 1.340886 7.191600 14.596834 13 C 3.609399 2.432323 1.455003 4.900717 12.349306 14 C 4.489465 2.863457 2.437952 3.775552 11.377796 15 C 4.916860 3.688107 3.263255 3.601672 10.980802 16 C 5.557837 4.176713 4.192138 4.010388 11.115151 17 C 6.125376 5.104285 5.111305 4.810630 11.355620 18 C 6.364715 5.759015 5.466255 5.082073 11.224800 19 C 5.578961 5.233530 4.669872 5.043621 11.454066 20 C 4.687892 4.157525 3.461383 4.532532 11.495892 21 C 5.776001 4.320621 3.753393 2.410105 9.955981 22 C 7.086408 5.388078 5.041884 1.300502 8.874933 23 C 9.196651 7.251741 7.178376 2.308399 7.765049 24 C 9.302833 7.560908 7.249898 1.377897 6.863005 25 C 10.629493 8.973124 8.577231 2.459994 5.388008 26 C 11.808270 10.033565 9.741402 3.741572 4.831400 27 C 13.042597 11.335596 10.977334 4.880259 3.508939 28 C 13.213954 11.680985 11.180467 5.072816 2.595979 29 C 12.182423 10.795101 10.192268 4.226790 3.509025 30 C 10.854620 9.420729 8.851079 2.840960 4.832445 31 C 14.575202 13.089579 12.553202 6.477256 1.158063 32 H 2.151908 2.100768 3.128873 8.564126 16.167789 33 H 2.153241 3.226238 2.128673 7.335293 14.513289 34 H 5.899870 4.197198 4.475760 4.097702 11.192844 35 H 7.403115 6.842837 6.546778 5.495180 10.944055 36 H 6.015523 4.866457 4.026447 2.570258 9.723549 37 H 10.057158 8.030072 8.070934 3.351754 7.729036 38 H 11.849407 9.946159 9.787878 4.096221 5.634939 39 H 13.954563 12.175654 11.881432 5.845537 3.488807 40 H 12.501780 11.272129 10.570433 4.861027 3.488956 41 H 10.076105 8.793169 8.124340 2.467968 5.650461 42 H 3.931996 3.305145 2.070190 4.944405 12.132267 43 H 4.145473 2.798245 2.086602 5.126903 12.455895 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481708 2.536939 0.000000 14 C 4.058494 3.624366 1.516520 0.000000 15 C 4.627879 4.125286 2.682572 1.560797 0.000000 16 C 5.024265 5.060899 3.890767 2.586270 1.481427 17 C 5.715575 5.742444 4.980578 3.819979 2.454208 18 C 6.259342 5.857432 5.294560 4.365355 2.817803 19 C 5.702649 4.910658 4.481170 3.867614 2.423473 20 C 4.780187 3.855075 3.153289 2.665940 1.471751 21 C 5.471195 4.790837 2.596668 1.469693 1.577480 22 C 6.610814 6.177043 3.881225 2.616086 2.671992 23 C 8.508326 8.407993 6.082354 4.784149 4.870128 24 C 8.797743 8.379263 6.036000 4.829255 4.724303 25 C 10.196673 9.649103 7.315285 6.184665 5.965860 26 C 11.282669 10.871141 8.492738 7.328793 7.186773 27 C 12.574751 12.063442 9.698565 8.580810 8.364950 28 C 12.881619 12.165995 9.876951 8.846410 8.507673 29 C 11.953273 11.097100 8.894238 7.935094 7.515560 30 C 10.588061 9.792557 7.565352 6.563977 6.181491 31 C 14.280640 13.504888 11.239534 10.244580 9.869792 32 H 1.080347 3.137483 4.463975 4.873416 5.389189 33 H 3.152812 1.080373 2.872009 4.073899 4.449801 34 H 5.137821 5.502911 4.170873 2.766393 2.224093 35 H 7.321645 6.904941 6.326238 5.358616 3.800690 36 H 5.938447 4.879420 2.758258 2.181278 2.210659 37 H 9.282048 9.331545 7.024493 5.723361 5.843013 38 H 11.211497 10.985418 8.589094 7.380608 7.359079 39 H 13.428440 13.003653 10.613136 9.474761 9.305026 40 H 12.382261 11.377745 9.282085 8.419177 7.917180 41 H 9.910938 8.981015 6.855164 5.940502 5.474039 42 H 4.144908 2.665476 1.087024 2.177652 2.912491 43 H 3.902333 3.164648 1.093274 2.117221 3.552881 16 17 18 19 20 16 C 0.000000 17 C 1.346623 0.000000 18 C 2.416087 1.452988 0.000000 19 C 2.759070 2.369478 1.346184 0.000000 20 C 2.442312 2.733723 2.358320 1.332846 0.000000 21 C 2.635768 3.735106 4.063650 3.638296 2.650301 22 C 3.088643 4.138957 4.660507 4.591287 3.874913 23 C 4.716400 5.576689 6.321669 6.624685 6.135094 24 C 4.822705 5.570227 6.007973 6.187502 5.770911 25 C 6.079103 6.652014 6.902026 7.105476 6.837699 26 C 7.155196 7.715759 8.079769 8.393269 8.144513 27 C 8.361721 8.818770 9.050107 9.364087 9.207514 28 C 8.635976 8.994234 8.999796 9.222800 9.151859 29 C 7.779958 8.112064 7.969657 8.077709 8.020501 30 C 6.467679 6.899377 6.852762 6.935445 6.779876 31 C 10.001912 10.288303 10.210679 10.437954 10.435557 32 H 5.541187 6.150999 6.820611 6.421264 5.612468 33 H 5.559731 6.163213 6.036739 4.919920 3.908943 34 H 1.083001 2.110117 3.400519 3.841822 3.432758 35 H 3.304015 2.190199 1.088594 2.162524 3.331244 36 H 3.477907 4.391211 4.382439 3.706548 2.727189 37 H 5.537406 6.340336 7.174836 7.584610 7.139612 38 H 7.209573 7.844344 8.391272 8.769247 8.457012 39 H 9.226058 9.684199 9.987724 10.359915 10.203896 40 H 8.274655 8.518417 8.194670 8.219631 8.239101 41 H 5.915913 6.322440 6.124573 6.070712 5.916352 42 H 4.316427 5.256193 5.275344 4.260713 2.959265 43 H 4.669913 5.864144 6.283096 5.524317 4.197213 21 22 23 24 25 21 C 0.000000 22 C 1.477812 0.000000 23 C 3.889677 2.424211 0.000000 24 C 3.613761 2.216832 1.368183 0.000000 25 C 4.865981 3.587765 2.539359 1.475129 0.000000 26 C 6.098950 4.721974 3.020762 2.506918 1.401402 27 C 7.284455 5.974315 4.404178 3.778206 2.422037 28 C 7.451172 6.306109 5.206329 4.267047 2.792029 29 C 6.490667 5.519057 4.954006 3.765054 2.422232 30 C 5.128937 4.132897 3.773095 2.485950 1.400798 31 C 8.832117 7.726759 6.620005 5.704949 4.229945 32 H 6.296136 7.325074 9.052974 9.463273 10.891725 33 H 5.006893 6.458679 8.793359 8.602754 9.776879 34 H 2.958484 3.054462 4.257843 4.666382 6.010651 35 H 4.882197 5.286541 6.702456 6.302371 7.011539 36 H 1.085471 2.132710 4.487773 3.914433 4.948924 37 H 4.931855 3.483177 1.080148 2.212728 2.944615 38 H 6.293988 4.840619 2.720532 2.734534 2.162679 39 H 8.228852 6.868598 5.065677 4.653837 3.406191 40 H 6.953121 6.157134 5.897232 4.635067 3.406605 41 H 4.473778 3.735821 4.041103 2.677452 2.147491 42 H 2.751038 4.143090 6.476575 6.200311 7.346917 43 H 3.088014 4.117931 6.093771 6.141062 7.419930 26 27 28 29 30 26 C 0.000000 27 C 1.385694 0.000000 28 C 2.407498 1.400241 0.000000 29 C 2.790871 2.428446 1.399095 0.000000 30 C 2.416273 2.791062 2.407593 1.386820 0.000000 31 C 3.721492 2.455430 1.437916 2.455335 3.722354 32 H 11.916393 13.235687 13.614680 12.739476 11.364327 33 H 11.055714 12.178744 12.163258 11.022132 9.773048 34 H 6.940208 8.217943 8.664927 7.952865 6.624117 35 H 8.136879 8.990971 8.860410 7.849280 6.859451 36 H 6.267676 7.333172 7.317063 6.232731 4.941819 37 H 2.910106 4.244143 5.281051 5.311327 4.313559 38 H 1.084489 2.133132 3.385690 3.875273 3.404257 39 H 2.148882 1.084041 2.157031 3.409211 3.875078 40 H 3.875058 3.409363 2.155838 1.084209 2.150237 41 H 3.394761 3.874406 3.393393 2.147209 1.083404 42 H 8.605775 9.722173 9.747936 8.664831 7.396287 43 H 8.510237 9.728273 9.983287 9.080847 7.765205 31 32 33 34 35 31 C 0.000000 32 H 15.027060 0.000000 33 H 13.453824 4.169056 0.000000 34 H 10.060885 5.525718 6.135824 0.000000 35 H 9.984998 7.849808 7.027740 4.185918 0.000000 36 H 8.636510 6.861250 4.859622 3.969514 5.131090 37 H 6.623045 9.748391 9.770954 4.951121 7.497333 38 H 4.586458 11.772454 11.266608 6.834002 8.511525 39 H 2.674287 14.050187 13.157059 9.001422 9.911242 40 H 2.674173 13.212616 11.206201 8.568478 8.008820 41 H 4.599677 10.734748 8.891919 6.224675 6.170240 42 H 11.056886 5.194048 2.568068 4.800175 6.249139 43 H 11.346077 4.810549 3.511634 4.755270 7.300033 36 37 38 39 40 36 H 0.000000 37 H 5.560729 0.000000 38 H 6.616211 2.247534 0.000000 39 H 8.331730 4.695490 2.459720 0.000000 40 H 6.555715 6.333499 4.959429 4.302304 0.000000 41 H 4.140577 4.788210 4.296654 4.958435 2.482210 42 H 2.484992 7.482919 8.832691 10.688393 8.933804 43 H 3.242512 6.971036 8.535581 10.594756 9.523352 41 42 43 41 H 0.000000 42 H 6.582443 0.000000 43 H 7.142209 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): 0.3278212 0.0637824 0.0618786 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3949667611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.002272 -0.001147 0.000752 Rot= 1.000000 0.000021 0.000006 -0.000068 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2338 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3166 1111. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408490 A.U. after 8 cycles NFock= 8 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 0.000009851 0.000026096 -0.000023190 2 9 -0.000036632 -0.000012462 -0.000001573 3 9 -0.000008334 0.000003188 0.000001964 4 8 -0.000012951 0.000087708 0.000053838 5 1 0.000019113 -0.000031251 -0.000067639 6 7 -0.000053560 -0.000046984 0.000029805 7 7 0.000007267 0.000027792 0.000011800 8 7 0.000033672 -0.000029347 0.000042906 9 7 -0.000016024 -0.000016230 0.000021954 10 7 0.000011204 -0.000022442 -0.000033074 11 6 0.000019586 0.000015774 -0.000070901 12 6 -0.000002834 0.000013637 0.000030866 13 6 -0.000057536 0.000024377 -0.000005713 14 6 0.000066308 -0.000102700 -0.000016528 15 6 -0.000056714 0.000088396 0.000022902 16 6 -0.000004259 -0.000052994 -0.000009700 17 6 0.000078033 0.000076164 0.000022176 18 6 -0.000016391 -0.000066652 -0.000020499 19 6 -0.000013176 0.000047107 0.000031943 20 6 0.000026360 -0.000032861 -0.000016979 21 6 -0.000028133 -0.000002682 0.000001750 22 6 0.000002157 -0.000055084 0.000010201 23 6 0.000006217 0.000016280 0.000015807 24 6 0.000017419 0.000027613 -0.000025873 25 6 0.000002809 0.000011307 0.000006847 26 6 0.000001671 0.000028735 0.000001810 27 6 0.000017116 0.000012717 -0.000028606 28 6 0.000002840 -0.000008359 -0.000004453 29 6 -0.000015230 -0.000035899 0.000016029 30 6 0.000002360 -0.000033463 -0.000014058 31 6 -0.000017438 0.000031106 0.000060080 32 1 0.000000345 0.000001374 -0.000015557 33 1 0.000005865 0.000008295 -0.000012551 34 1 -0.000008821 0.000003800 -0.000001739 35 1 0.000002764 0.000016742 -0.000009993 36 1 -0.000001606 0.000016309 0.000001744 37 1 0.000001501 -0.000012659 -0.000008994 38 1 -0.000003648 -0.000012581 -0.000007845 39 1 -0.000003311 -0.000001518 0.000008944 40 1 0.000000290 0.000002276 0.000006271 41 1 0.000003682 -0.000001488 -0.000007470 42 1 0.000004002 0.000006414 0.000001316 43 1 0.000014163 -0.000015552 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102700 RMS 0.000029928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074408 RMS 0.000014274 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.56D-07 DEPred=-4.56D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.13D-02 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00448 0.01046 0.01092 0.01130 Eigenvalues --- 0.01442 0.01527 0.01596 0.01711 0.01782 Eigenvalues --- 0.01788 0.01817 0.01885 0.01920 0.02037 Eigenvalues --- 0.02091 0.02106 0.02116 0.02149 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02322 0.02365 0.02390 0.02488 0.02503 Eigenvalues --- 0.02520 0.02550 0.02650 0.02920 0.03309 Eigenvalues --- 0.03503 0.04675 0.05725 0.05812 0.06760 Eigenvalues --- 0.08253 0.08998 0.09177 0.11333 0.12749 Eigenvalues --- 0.13092 0.15546 0.15810 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16176 Eigenvalues --- 0.16257 0.17772 0.17989 0.20485 0.20999 Eigenvalues --- 0.22009 0.22408 0.22961 0.23142 0.23342 Eigenvalues --- 0.23875 0.24025 0.24311 0.24571 0.24685 Eigenvalues --- 0.24998 0.25064 0.25607 0.25931 0.26370 Eigenvalues --- 0.29168 0.30196 0.30289 0.31373 0.33080 Eigenvalues --- 0.33374 0.33736 0.34328 0.34530 0.34970 Eigenvalues --- 0.35046 0.35136 0.35234 0.35290 0.35402 Eigenvalues --- 0.35437 0.35486 0.35561 0.35620 0.35698 Eigenvalues --- 0.35927 0.35957 0.37024 0.39857 0.41884 Eigenvalues --- 0.42496 0.43296 0.45528 0.45853 0.46475 Eigenvalues --- 0.47266 0.47713 0.48315 0.48549 0.49606 Eigenvalues --- 0.50326 0.51563 0.52053 0.53371 0.54768 Eigenvalues --- 0.55108 0.56197 0.58351 0.58716 0.60827 Eigenvalues --- 0.63980 0.67389 1.30612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.02762523D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51932 -0.08295 -0.53745 -0.11136 0.15217 RFO-DIIS coefs: 0.13408 -0.09772 0.01895 0.00494 0.00000 Iteration 1 RMS(Cart)= 0.00134889 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29533 -0.00004 -0.00007 -0.00001 -0.00009 3.29524 R2 3.23904 0.00001 -0.00003 0.00004 0.00000 3.23904 R3 2.53566 0.00004 0.00026 -0.00012 0.00014 2.53580 R4 2.54974 -0.00001 -0.00016 0.00011 -0.00005 2.54969 R5 1.84784 0.00007 -0.00014 0.00016 0.00002 1.84786 R6 2.60649 -0.00005 -0.00012 0.00000 -0.00012 2.60638 R7 2.56127 -0.00005 0.00007 -0.00011 -0.00004 2.56123 R8 2.49881 0.00002 0.00016 -0.00007 0.00009 2.49889 R9 2.55178 0.00001 -0.00018 0.00013 -0.00005 2.55173 R10 2.49592 0.00003 0.00000 0.00004 0.00004 2.49596 R11 2.53391 -0.00001 -0.00016 0.00010 -0.00005 2.53386 R12 2.74956 -0.00002 0.00005 -0.00005 -0.00000 2.74956 R13 2.45759 -0.00000 0.00004 -0.00002 0.00001 2.45761 R14 2.60385 -0.00004 -0.00008 -0.00001 -0.00008 2.60376 R15 2.18842 -0.00004 -0.00000 -0.00001 -0.00001 2.18841 R16 2.04156 0.00001 -0.00000 0.00001 0.00001 2.04157 R17 2.04161 0.00001 0.00001 -0.00001 -0.00000 2.04160 R18 2.86581 -0.00003 -0.00016 0.00005 -0.00011 2.86570 R19 2.05418 0.00001 -0.00003 0.00001 -0.00002 2.05416 R20 2.06599 0.00002 0.00007 -0.00003 0.00004 2.06603 R21 2.94948 0.00005 0.00062 0.00003 0.00065 2.95013 R22 2.77732 0.00002 -0.00004 -0.00002 -0.00006 2.77725 R23 2.79949 0.00000 -0.00015 -0.00002 -0.00017 2.79932 R24 2.78121 -0.00000 -0.00001 -0.00007 -0.00008 2.78113 R25 2.98100 0.00001 -0.00025 0.00011 -0.00014 2.98086 R26 2.54475 -0.00000 -0.00004 0.00006 0.00003 2.54478 R27 2.04658 -0.00000 0.00001 -0.00002 -0.00001 2.04657 R28 2.74575 -0.00004 -0.00020 -0.00004 -0.00024 2.74551 R29 2.54392 -0.00000 0.00014 0.00002 0.00016 2.54408 R30 2.05714 0.00000 -0.00003 0.00003 0.00001 2.05715 R31 2.51871 0.00002 0.00012 0.00001 0.00013 2.51884 R32 2.79266 -0.00001 -0.00002 0.00001 -0.00001 2.79265 R33 2.05124 0.00001 0.00004 -0.00001 0.00003 2.05127 R34 2.58549 0.00000 -0.00001 0.00003 0.00002 2.58551 R35 2.04118 0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78759 0.00000 0.00001 0.00001 0.00002 2.78761 R37 2.64827 -0.00001 -0.00003 0.00002 -0.00001 2.64825 R38 2.64713 -0.00003 -0.00018 0.00010 -0.00008 2.64705 R39 2.61858 -0.00000 0.00011 -0.00008 0.00003 2.61861 R40 2.04939 0.00001 -0.00000 0.00001 0.00001 2.04939 R41 2.64607 -0.00001 -0.00011 0.00007 -0.00004 2.64603 R42 2.04854 0.00001 -0.00002 0.00002 0.00000 2.04854 R43 2.64391 -0.00002 -0.00006 0.00002 -0.00004 2.64387 R44 2.71727 0.00003 0.00013 -0.00006 0.00007 2.71734 R45 2.62071 0.00002 0.00014 -0.00008 0.00007 2.62077 R46 2.04886 0.00001 -0.00004 0.00003 -0.00001 2.04885 R47 2.04734 0.00001 0.00003 -0.00002 0.00001 2.04735 A1 1.55374 -0.00002 -0.00007 -0.00001 -0.00008 1.55366 A2 1.86998 0.00002 0.00011 0.00006 0.00017 1.87016 A3 1.79466 0.00004 -0.00032 0.00026 -0.00005 1.79461 A4 1.79496 0.00003 -0.00017 0.00019 0.00002 1.79498 A5 1.91230 -0.00002 0.00014 -0.00015 -0.00002 1.91228 A6 2.09762 0.00002 0.00006 -0.00003 0.00003 2.09765 A7 2.27325 0.00001 -0.00020 0.00018 -0.00001 2.27324 A8 1.94932 0.00000 -0.00002 -0.00002 -0.00004 1.94928 A9 1.99863 -0.00004 0.00025 -0.00024 0.00001 1.99864 A10 2.15965 0.00001 -0.00021 0.00015 -0.00007 2.15959 A11 2.12490 0.00003 -0.00004 0.00010 0.00006 2.12496 A12 1.92421 -0.00001 0.00010 -0.00006 0.00004 1.92425 A13 2.21711 -0.00001 -0.00009 -0.00000 -0.00010 2.21702 A14 2.14186 0.00002 -0.00001 0.00006 0.00006 2.14191 A15 1.92406 -0.00001 0.00020 -0.00021 -0.00001 1.92404 A16 1.88813 0.00001 -0.00008 0.00013 0.00005 1.88818 A17 1.90436 -0.00000 -0.00011 0.00005 -0.00006 1.90429 A18 1.96317 -0.00000 0.00002 0.00005 0.00007 1.96325 A19 1.87320 0.00001 0.00004 -0.00007 -0.00003 1.87318 A20 1.91037 -0.00000 -0.00007 0.00004 -0.00003 1.91034 A21 1.97955 -0.00000 0.00005 -0.00006 -0.00002 1.97954 A22 2.00567 0.00000 -0.00004 -0.00007 -0.00010 2.00556 A23 2.00201 0.00001 -0.00017 0.00016 -0.00001 2.00201 A24 2.11730 -0.00000 0.00007 -0.00000 0.00006 2.11737 A25 2.10845 -0.00000 0.00021 -0.00001 0.00020 2.10865 A26 2.03202 -0.00001 -0.00028 -0.00004 -0.00032 2.03170 A27 2.14751 0.00000 -0.00032 0.00002 -0.00030 2.14721 A28 1.94753 0.00001 0.00010 0.00006 0.00015 1.94769 A29 2.07652 0.00000 0.00039 -0.00006 0.00032 2.07685 A30 2.10636 -0.00000 0.00009 0.00001 0.00010 2.10647 A31 2.10025 -0.00003 0.00001 -0.00006 -0.00005 2.10020 A32 2.08531 0.00002 0.00007 0.00004 0.00011 2.08542 A33 2.09753 0.00000 -0.00008 0.00002 -0.00006 2.09747 A34 2.10975 -0.00002 -0.00029 0.00008 -0.00021 2.10954 A35 2.07438 -0.00001 0.00012 -0.00010 0.00002 2.07440 A36 2.08154 0.00003 0.00014 0.00000 0.00014 2.08168 A37 2.01781 0.00001 0.00013 0.00010 0.00023 2.01804 A38 2.06509 0.00001 0.00011 -0.00009 0.00002 2.06511 A39 2.18090 -0.00002 -0.00027 0.00003 -0.00024 2.18065 A40 2.15293 -0.00002 -0.00024 -0.00010 -0.00034 2.15259 A41 2.06056 0.00000 -0.00012 -0.00003 -0.00015 2.06040 A42 2.12886 -0.00001 -0.00010 -0.00002 -0.00011 2.12875 A43 2.08532 0.00001 0.00028 0.00005 0.00033 2.08565 A44 2.18404 -0.00001 0.00006 -0.00006 -0.00000 2.18404 A45 2.03194 0.00000 -0.00021 0.00007 -0.00013 2.03181 A46 2.12840 0.00000 0.00010 0.00002 0.00011 2.12852 A47 1.93514 -0.00001 -0.00029 0.00006 -0.00023 1.93491 A48 1.94955 0.00000 0.00007 -0.00004 0.00003 1.94958 A49 1.99285 0.00002 0.00006 0.00003 0.00009 1.99295 A50 2.19241 0.00000 0.00001 -0.00002 -0.00002 2.19240 A51 2.09785 -0.00002 -0.00006 -0.00001 -0.00007 2.09777 A52 1.93197 0.00000 0.00008 -0.00003 0.00006 1.93203 A53 2.10084 -0.00002 -0.00024 0.00007 -0.00017 2.10067 A54 2.25037 0.00001 0.00016 -0.00005 0.00011 2.25048 A55 1.99683 -0.00001 -0.00005 0.00002 -0.00003 1.99680 A56 2.07867 -0.00001 -0.00002 -0.00000 -0.00002 2.07865 A57 2.20766 0.00001 0.00007 -0.00002 0.00006 2.20772 A58 2.11617 0.00001 0.00005 -0.00002 0.00003 2.11620 A59 2.08752 -0.00000 -0.00000 0.00001 0.00000 2.08753 A60 2.07950 -0.00001 -0.00005 0.00001 -0.00003 2.07946 A61 2.10641 0.00001 0.00002 0.00000 0.00002 2.10643 A62 2.10099 -0.00001 0.00004 -0.00003 0.00001 2.10100 A63 2.07575 0.00000 -0.00006 0.00003 -0.00003 2.07572 A64 2.08695 0.00001 -0.00000 0.00002 0.00001 2.08696 A65 2.10220 0.00000 -0.00005 0.00004 -0.00001 2.10219 A66 2.09403 -0.00001 0.00005 -0.00005 -0.00000 2.09403 A67 2.10034 -0.00002 0.00001 -0.00004 -0.00003 2.10031 A68 2.09079 0.00002 0.00003 0.00001 0.00003 2.09083 A69 2.09205 0.00001 -0.00003 0.00003 -0.00000 2.09205 A70 2.08711 0.00002 -0.00005 0.00006 0.00001 2.08712 A71 2.09354 -0.00001 0.00007 -0.00006 0.00001 2.09355 A72 2.10253 -0.00000 -0.00003 0.00000 -0.00002 2.10251 A73 2.10604 -0.00000 0.00007 -0.00005 0.00002 2.10606 A74 2.07852 -0.00000 0.00004 -0.00002 0.00001 2.07854 A75 2.09862 0.00001 -0.00011 0.00007 -0.00003 2.09859 A76 3.14179 -0.00001 0.00048 -0.00037 0.00011 3.14190 A77 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D1 0.00855 -0.00000 -0.00011 0.00002 -0.00009 0.00846 D2 3.13705 0.00000 0.00003 0.00000 0.00003 3.13709 D3 -0.00967 0.00000 0.00012 -0.00001 0.00010 -0.00957 D4 3.12793 0.00000 0.00016 0.00002 0.00018 3.12811 D5 -0.90106 0.00001 0.00057 0.00008 0.00065 -0.90041 D6 1.64119 0.00001 0.00070 -0.00011 0.00059 1.64178 D7 2.86095 0.00000 0.00036 -0.00003 0.00033 2.86129 D8 -0.00672 0.00001 0.00002 0.00005 0.00007 -0.00665 D9 3.13459 0.00000 -0.00005 0.00009 0.00004 3.13463 D10 0.00537 -0.00001 0.00010 -0.00016 -0.00007 0.00531 D11 -3.13158 0.00000 -0.00006 0.00002 -0.00004 -3.13162 D12 -0.00149 0.00000 0.00018 -0.00018 0.00000 -0.00149 D13 3.13498 -0.00001 -0.00045 -0.00011 -0.00055 3.13443 D14 0.00518 -0.00001 -0.00012 0.00008 -0.00005 0.00514 D15 -3.13613 -0.00000 -0.00006 0.00004 -0.00002 -3.13615 D16 -0.00262 0.00000 -0.00018 0.00023 0.00004 -0.00257 D17 3.13457 -0.00000 -0.00003 0.00005 0.00002 3.13459 D18 -3.13841 0.00001 0.00052 0.00015 0.00067 -3.13774 D19 -0.00122 0.00001 0.00068 -0.00003 0.00065 -0.00058 D20 -0.82424 -0.00000 -0.00063 0.00002 -0.00061 -0.82486 D21 -2.97749 0.00000 -0.00073 0.00000 -0.00073 -2.97822 D22 1.22872 0.00000 -0.00054 -0.00015 -0.00069 1.22803 D23 2.31103 -0.00001 -0.00141 0.00011 -0.00130 2.30973 D24 0.15779 -0.00001 -0.00150 0.00009 -0.00142 0.15637 D25 -1.91919 -0.00001 -0.00131 -0.00007 -0.00138 -1.92057 D26 -0.00485 0.00000 0.00006 -0.00002 0.00004 -0.00481 D27 -3.13413 -0.00000 -0.00007 -0.00001 -0.00007 -3.13421 D28 -0.00294 0.00000 0.00003 0.00001 0.00004 -0.00289 D29 -3.13769 -0.00000 0.00001 -0.00004 -0.00003 -3.13772 D30 1.20924 -0.00001 0.00040 -0.00036 0.00005 1.20928 D31 -1.29033 -0.00001 0.00030 -0.00013 0.00018 -1.29016 D32 -2.59464 0.00000 0.00047 -0.00017 0.00030 -2.59434 D33 -2.96504 -0.00001 0.00045 -0.00030 0.00016 -2.96489 D34 0.81857 -0.00001 0.00035 -0.00006 0.00028 0.81885 D35 -0.48573 0.00000 0.00052 -0.00011 0.00041 -0.48532 D36 -0.86287 -0.00000 0.00040 -0.00025 0.00015 -0.86272 D37 2.92074 -0.00000 0.00030 -0.00002 0.00028 2.92102 D38 1.61644 0.00001 0.00047 -0.00007 0.00040 1.61684 D39 -0.03975 -0.00000 -0.00087 0.00029 -0.00058 -0.04033 D40 -2.56045 -0.00000 -0.00002 0.00022 0.00020 -2.56025 D41 2.45097 -0.00000 -0.00074 0.00006 -0.00068 2.45030 D42 -0.06972 -0.00000 0.00012 -0.00001 0.00010 -0.06962 D43 0.07395 0.00002 0.00033 0.00016 0.00049 0.07444 D44 2.66944 0.00001 0.00019 0.00010 0.00028 2.66973 D45 -2.39748 0.00001 0.00019 0.00005 0.00024 -2.39724 D46 0.19802 -0.00000 0.00004 -0.00001 0.00003 0.19804 D47 -2.87023 0.00000 0.00164 0.00003 0.00167 -2.86856 D48 0.28626 0.00000 0.00128 0.00023 0.00151 0.28777 D49 -0.28070 -0.00000 0.00075 0.00009 0.00084 -0.27986 D50 2.87578 -0.00000 0.00039 0.00029 0.00068 2.87646 D51 2.29934 0.00001 0.00173 0.00010 0.00183 2.30117 D52 -0.82736 0.00001 0.00137 0.00030 0.00167 -0.82569 D53 0.06155 -0.00000 -0.00231 0.00007 -0.00225 0.05930 D54 3.06662 -0.00000 -0.00180 0.00007 -0.00173 3.06489 D55 -2.48534 0.00000 -0.00138 0.00003 -0.00135 -2.48669 D56 0.51973 0.00000 -0.00087 0.00003 -0.00083 0.51890 D57 1.22870 -0.00001 -0.00249 0.00004 -0.00245 1.22625 D58 -2.04942 -0.00001 -0.00197 0.00004 -0.00193 -2.05134 D59 -0.20664 -0.00001 -0.00079 0.00005 -0.00074 -0.20737 D60 -2.55875 -0.00000 -0.00065 0.00003 -0.00062 -2.55937 D61 2.32141 0.00001 0.00030 0.00008 0.00038 2.32178 D62 -0.03071 0.00001 0.00043 0.00006 0.00049 -0.03022 D63 3.13370 0.00000 -0.00008 0.00007 -0.00001 3.13369 D64 -0.21018 0.00000 -0.00023 -0.00004 -0.00027 -0.21045 D65 -0.02289 0.00000 0.00028 -0.00014 0.00015 -0.02274 D66 2.91641 0.00000 0.00013 -0.00024 -0.00011 2.91630 D67 -2.83350 -0.00001 -0.00039 -0.00017 -0.00056 -2.83406 D68 0.50784 -0.00000 -0.00022 -0.00037 -0.00059 0.50725 D69 0.50626 -0.00000 -0.00019 -0.00009 -0.00028 0.50598 D70 -2.43558 -0.00000 -0.00002 -0.00029 -0.00031 -2.43589 D71 -0.27066 0.00001 0.00007 0.00020 0.00028 -0.27039 D72 2.65616 0.00002 -0.00006 0.00041 0.00035 2.65651 D73 2.74785 -0.00001 0.00104 -0.00017 0.00087 2.74872 D74 -0.25168 -0.00001 0.00050 -0.00017 0.00033 -0.25135 D75 -0.11471 -0.00001 -0.00009 -0.00022 -0.00031 -0.11502 D76 3.01307 -0.00001 0.00005 -0.00024 -0.00018 3.01289 D77 1.20473 0.00000 0.00040 -0.00025 0.00016 1.20489 D78 -1.95067 0.00000 0.00055 -0.00027 0.00028 -1.95039 D79 -2.73203 -0.00000 0.00012 -0.00019 -0.00006 -2.73209 D80 0.39575 -0.00000 0.00027 -0.00021 0.00006 0.39582 D81 0.00931 -0.00000 -0.00011 0.00000 -0.00011 0.00921 D82 -3.13971 -0.00000 -0.00008 0.00006 -0.00002 -3.13974 D83 -3.12785 -0.00000 -0.00016 -0.00003 -0.00019 -3.12804 D84 0.00631 -0.00000 -0.00013 0.00002 -0.00011 0.00620 D85 -3.02348 -0.00001 -0.00094 -0.00029 -0.00123 -3.02471 D86 0.11904 -0.00001 -0.00092 -0.00035 -0.00127 0.11777 D87 0.12586 -0.00001 -0.00097 -0.00035 -0.00132 0.12454 D88 -3.01480 -0.00001 -0.00095 -0.00041 -0.00136 -3.01616 D89 -3.13369 -0.00000 -0.00002 -0.00008 -0.00011 -3.13380 D90 0.01619 -0.00000 -0.00007 -0.00010 -0.00017 0.01602 D91 0.00698 -0.00000 -0.00005 -0.00002 -0.00007 0.00691 D92 -3.12632 -0.00000 -0.00010 -0.00003 -0.00013 -3.12645 D93 3.13522 0.00000 0.00002 0.00008 0.00009 3.13531 D94 -0.00505 0.00000 0.00003 0.00004 0.00007 -0.00498 D95 -0.00547 0.00000 0.00004 0.00001 0.00005 -0.00542 D96 3.13745 0.00000 0.00005 -0.00002 0.00003 3.13748 D97 -0.00360 0.00000 0.00002 0.00001 0.00003 -0.00357 D98 -3.14111 0.00000 -0.00001 0.00001 0.00000 -3.14111 D99 3.12982 0.00000 0.00007 0.00003 0.00010 3.12991 D100 -0.00769 0.00000 0.00004 0.00003 0.00007 -0.00762 D101 -0.00135 0.00000 0.00001 0.00000 0.00002 -0.00133 D102 -3.14072 -0.00000 -0.00002 0.00002 -0.00000 -3.14072 D103 3.13618 0.00000 0.00005 0.00000 0.00005 3.13622 D104 -0.00320 0.00000 0.00001 0.00001 0.00003 -0.00317 D105 0.00283 -0.00000 -0.00002 -0.00001 -0.00003 0.00280 D106 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D107 -3.14098 -0.00000 0.00001 -0.00002 -0.00001 -3.14099 D108 -0.00070 0.00000 0.00003 -0.00002 0.00001 -0.00069 D109 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D110 3.14087 0.00000 -0.00002 0.00004 0.00002 3.14089 D111 -3.13965 -0.00000 -0.00002 -0.00001 -0.00003 -3.13968 D112 0.00060 0.00000 -0.00003 0.00003 -0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009763 0.000006 NO RMS Displacement 0.001349 0.000004 NO Predicted change in Energy=-1.869714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632638 5.304609 7.292851 2 9 0 -1.108045 7.935633 3.835089 3 9 0 3.899030 9.617484 3.890228 4 8 0 3.107466 5.623174 4.902412 5 1 0 3.247432 5.387479 3.963776 6 7 0 5.262014 7.454797 0.953292 7 7 0 4.342055 6.054437 2.456510 8 7 0 4.950820 7.083601 3.083872 9 7 0 2.052858 7.541878 8.479619 10 7 0 -0.388462 9.410117 15.449142 11 6 0 4.552195 6.322752 1.180431 12 6 0 5.490910 7.907672 2.174415 13 6 0 4.938459 7.165298 4.536526 14 6 0 3.537217 6.923792 5.063646 15 6 0 2.421114 8.006783 4.927255 16 6 0 1.064152 7.515893 4.592522 17 6 0 0.121879 8.370127 4.149984 18 6 0 0.355399 9.800460 4.252071 19 6 0 1.644585 10.185002 4.201435 20 6 0 2.666447 9.345284 4.366761 21 6 0 3.074024 7.575367 6.296853 22 6 0 2.291013 6.917753 7.363789 23 6 0 0.996779 5.526558 8.869022 24 6 0 1.319171 6.766032 9.350391 25 6 0 0.951879 7.318242 10.668041 26 6 0 0.328881 6.524797 11.640785 27 6 0 -0.019451 7.057944 12.871477 28 6 0 0.258581 8.402590 13.145779 29 6 0 0.885398 9.204675 12.186001 30 6 0 1.227894 8.660774 10.957085 31 6 0 -0.099850 8.960478 14.421707 32 1 0 4.180269 5.680165 0.395629 33 1 0 6.025481 8.806579 2.445339 34 1 0 0.830739 6.465990 4.719420 35 1 0 -0.474664 10.439434 4.548304 36 1 0 3.704084 8.366572 6.690934 37 1 0 0.425786 4.741617 9.342887 38 1 0 0.118592 5.479346 11.443470 39 1 0 -0.500825 6.440463 13.621238 40 1 0 1.098992 10.244706 12.405578 41 1 0 1.713034 9.272377 10.205847 42 1 0 5.329267 8.137762 4.824946 43 1 0 5.579762 6.379509 4.944643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137095 0.000000 3 F 5.942665 5.282279 0.000000 4 O 2.826800 4.925158 4.195904 0.000000 5 H 3.700968 5.047755 4.280529 0.977844 0.000000 6 N 7.614833 7.008110 3.893653 4.857208 4.170774 7 N 5.594048 5.928151 3.866151 2.773560 1.978606 8 N 5.647180 6.164425 2.859552 2.972859 2.559802 9 N 2.567173 5.631874 5.364607 4.194048 5.144053 10 N 9.352280 11.729371 12.330211 11.738653 12.700984 11 C 6.849971 6.456540 4.315656 4.053368 3.213121 12 C 6.918134 6.804765 2.898543 4.282721 3.819211 13 C 4.689130 6.135604 2.740680 2.421684 2.519574 14 C 3.349408 4.910360 2.960371 1.379236 1.911530 15 C 3.676885 3.694977 2.419508 2.480583 2.910644 16 C 3.536203 2.338445 3.598116 2.802419 3.113227 17 C 4.642995 1.341886 3.986257 4.126212 4.324343 18 C 5.575873 2.406891 3.566754 5.044456 5.284068 19 C 5.777130 3.573632 2.345517 4.841660 5.063776 20 C 5.094881 4.064059 1.349237 3.786228 4.020467 21 C 2.868091 4.866186 3.262319 2.399301 3.203150 22 C 1.743767 5.004138 4.684004 2.898432 3.849229 23 C 1.714028 5.964429 7.067328 4.494255 5.398724 24 C 2.543126 6.138233 6.678311 4.928351 5.885085 25 C 3.988742 7.163358 7.740218 6.384535 7.344698 26 C 4.700338 8.061271 9.076443 7.344326 8.291435 27 C 6.076566 9.143942 10.127614 8.679987 9.633801 28 C 6.763304 9.422031 10.019684 9.153928 10.115992 29 C 6.301730 8.678826 8.835850 8.415189 9.367773 30 C 4.985407 7.530291 7.615165 7.029857 7.981189 31 C 8.196798 10.683785 11.284271 10.584964 11.547249 32 H 7.362278 6.699499 5.271982 4.633060 3.699665 33 H 7.420191 7.319641 2.695749 4.968510 4.659769 34 H 2.935028 2.588586 4.475923 2.434607 2.752197 35 H 6.191905 2.679341 4.498651 6.012771 6.302215 36 H 3.745505 5.612321 3.073555 3.328814 4.064593 37 H 2.444607 6.549062 8.097469 5.261784 6.108491 38 H 4.421596 8.088600 9.405710 7.193017 8.108262 39 H 6.774240 9.918315 11.142027 9.471307 10.412723 40 H 7.129468 9.146372 8.985811 9.038254 9.973589 41 H 4.922925 7.094500 6.692139 6.586923 7.510676 42 H 5.270899 6.516108 2.260277 3.356420 3.555236 43 H 4.716914 6.955530 3.797516 2.585745 2.717717 6 7 8 9 10 6 N 0.000000 7 N 2.250999 0.000000 8 N 2.184948 1.350317 0.000000 9 N 8.182412 6.612923 6.141848 0.000000 10 N 15.680588 14.228383 13.668230 7.617389 0.000000 11 C 1.355346 1.320806 2.088272 7.810961 15.412269 12 C 1.322358 2.198619 1.340859 7.190939 14.595984 13 C 3.609441 2.432319 1.455002 4.900662 12.349109 14 C 4.489086 2.863686 2.437892 3.775477 11.377667 15 C 4.916074 3.688666 3.263394 3.601533 10.980582 16 C 5.556057 4.176488 4.191550 4.010953 11.115952 17 C 6.121900 5.102956 5.109835 4.812526 11.358389 18 C 6.360735 5.757618 5.464788 5.084754 11.228540 19 C 5.575863 5.232846 4.668921 5.045359 11.456206 20 C 4.686436 4.157692 3.461124 4.532589 11.495905 21 C 5.775421 4.320806 3.753325 2.410056 9.955879 22 C 7.085883 5.388272 5.041802 1.300510 8.874931 23 C 9.196147 7.251885 7.178216 2.308344 7.765238 24 C 9.302241 7.561071 7.249758 1.377852 6.863087 25 C 10.628841 8.973279 8.577074 2.459951 5.388078 26 C 11.807760 10.033828 9.741424 3.741593 4.831484 27 C 13.042028 11.335841 10.977316 4.880273 3.509024 28 C 13.213228 11.681141 11.180287 5.072800 2.596008 29 C 12.181568 10.795160 10.191927 4.226715 3.508991 30 C 10.853773 9.420763 8.850714 2.840833 4.832463 31 C 14.574460 13.089750 12.553026 6.477267 1.158056 32 H 2.151855 2.100829 3.128902 8.564038 16.167687 33 H 2.153231 3.226195 2.128679 7.334422 14.512127 34 H 5.898954 4.197556 4.475659 4.097585 11.192911 35 H 7.398760 6.841388 6.545384 5.499039 10.949667 36 H 6.014900 4.866552 4.026321 2.570226 9.723380 37 H 10.056627 8.030122 8.070693 3.351724 7.729440 38 H 11.849094 9.946548 9.788102 4.096320 5.635023 39 H 13.954070 12.175946 11.881505 5.845568 3.488940 40 H 12.500768 11.272079 10.569927 4.860894 3.488889 41 H 10.075149 8.793129 8.123825 2.467786 5.650434 42 H 3.932006 3.305196 2.070221 4.944347 12.131977 43 H 4.145852 2.797927 2.086571 5.127008 12.455874 11 12 13 14 15 11 C 0.000000 12 C 2.093122 0.000000 13 C 3.481732 2.536905 0.000000 14 C 4.058422 3.623891 1.516462 0.000000 15 C 4.627760 4.124512 2.682870 1.561140 0.000000 16 C 5.023186 5.059339 3.890540 2.586232 1.481339 17 C 5.712941 5.739620 4.980007 3.819843 2.454109 18 C 6.256399 5.854296 5.294283 4.365529 2.817859 19 C 5.700670 4.908081 4.481127 3.867939 2.423727 20 C 4.779587 3.853661 3.153283 2.665992 1.471708 21 C 5.470997 4.790226 2.596734 1.469659 1.577406 22 C 6.610665 6.176478 3.881194 2.616051 2.672005 23 C 8.508192 8.407418 6.082173 4.784034 4.870089 24 C 8.797567 8.378626 6.035889 4.829162 4.724179 25 C 10.196471 9.648415 7.315168 6.184563 5.965682 26 C 11.282562 10.870651 8.492876 7.328805 7.186459 27 C 12.574618 12.062887 9.698650 8.580799 8.364646 28 C 12.881397 12.165239 9.876810 8.846309 8.507487 29 C 11.952969 11.096162 8.893865 7.934893 7.515501 30 C 10.587743 9.791617 7.564941 6.563742 6.181451 31 C 14.280425 13.504117 11.239397 10.244495 9.869621 32 H 1.080352 3.137458 4.464023 4.873449 5.389194 33 H 3.152771 1.080371 2.872017 4.073312 4.448713 34 H 5.137528 5.502062 4.170832 2.766423 2.224079 35 H 7.318398 6.901684 6.326294 5.359152 3.800911 36 H 5.938194 4.878758 2.758299 2.181175 2.210435 37 H 9.281860 9.330937 7.024212 5.723181 5.842983 38 H 11.211518 10.985170 8.589495 7.380758 7.358709 39 H 13.428349 13.003206 10.613350 9.474798 9.304645 40 H 12.381852 11.376615 9.281500 8.418871 7.917172 41 H 9.910563 8.979903 6.854513 5.940179 5.474179 42 H 4.144948 2.665405 1.087015 2.177646 2.912898 43 H 3.902359 3.165018 1.093295 2.117167 3.553221 16 17 18 19 20 16 C 0.000000 17 C 1.346637 0.000000 18 C 2.416089 1.452862 0.000000 19 C 2.759347 2.369611 1.346269 0.000000 20 C 2.442332 2.733633 2.358237 1.332914 0.000000 21 C 2.635880 3.735752 4.064861 3.639267 2.650279 22 C 3.089156 4.140419 4.662553 4.592741 3.875052 23 C 4.717038 5.578588 6.324069 6.626245 6.135210 24 C 4.823344 5.572329 6.010780 6.189265 5.770984 25 C 6.079770 6.654354 6.905206 7.107401 6.837746 26 C 7.155481 7.717524 8.082312 8.394766 8.144371 27 C 8.362117 8.820783 9.052959 9.365742 9.207396 28 C 8.636746 8.996892 9.003414 9.224927 9.151920 29 C 7.781058 8.115232 7.973902 8.080266 8.020749 30 C 6.468790 6.902490 6.856920 6.937991 6.780144 31 C 10.002731 10.291063 10.214418 10.440138 10.435632 32 H 5.540216 6.148301 6.817522 6.419300 5.612009 33 H 5.557972 6.160262 6.033400 4.916927 3.907068 34 H 1.082996 2.110089 3.400449 3.842097 3.432859 35 H 3.304088 2.190104 1.088598 2.162469 3.331171 36 H 3.477963 4.391882 4.383809 3.707537 2.726966 37 H 5.538059 6.342293 7.177274 7.586201 7.139757 38 H 7.209515 7.845480 8.393112 8.770344 8.456763 39 H 9.226236 9.685866 9.990195 10.361325 10.203673 40 H 8.275958 8.521949 8.199388 8.222481 8.239444 41 H 5.917407 6.326081 6.129396 6.073757 5.916860 42 H 4.316474 5.256088 5.275616 4.261084 2.959502 43 H 4.669699 5.863662 6.283035 5.524468 4.197281 21 22 23 24 25 21 C 0.000000 22 C 1.477807 0.000000 23 C 3.889552 2.424086 0.000000 24 C 3.613672 2.216773 1.368192 0.000000 25 C 4.865891 3.587722 2.539413 1.475141 0.000000 26 C 6.098944 4.721977 3.020801 2.506945 1.401396 27 C 7.284435 5.974322 4.404261 3.778249 2.422058 28 C 7.451094 6.306102 5.206453 4.267100 2.792070 29 C 6.490516 5.519012 4.954120 3.765079 2.422241 30 C 5.128750 4.132811 3.773160 2.485930 1.400759 31 C 8.832059 7.726782 6.620176 5.705039 4.230022 32 H 6.296031 7.325037 9.052988 9.463231 10.891659 33 H 5.006111 6.457946 8.792615 8.601914 9.775961 34 H 2.958265 3.054370 4.257851 4.666313 6.010582 35 H 4.884003 5.289439 6.705975 6.306486 7.016270 36 H 1.085487 2.132740 4.487677 3.914364 4.948839 37 H 4.931696 3.483026 1.080145 2.212792 2.944792 38 H 6.294089 4.840684 2.720519 2.734581 2.162683 39 H 8.228862 6.868612 5.065728 4.653871 3.406203 40 H 6.952887 6.157042 5.897339 4.635064 3.406592 41 H 4.473519 3.735720 4.041198 2.677442 2.147469 42 H 2.751167 4.143083 6.476371 6.200175 7.346761 43 H 3.088248 4.117991 6.093604 6.141063 7.419960 26 27 28 29 30 26 C 0.000000 27 C 1.385707 0.000000 28 C 2.407500 1.400220 0.000000 29 C 2.790827 2.428390 1.399076 0.000000 30 C 2.416209 2.791026 2.407614 1.386854 0.000000 31 C 3.721543 2.455466 1.437952 2.455347 3.722409 32 H 11.916380 13.235660 13.614608 12.739357 11.364194 33 H 11.055044 12.177983 12.162226 11.020864 9.771792 34 H 6.939784 8.217618 8.664947 7.953188 6.624445 35 H 8.140844 8.995382 8.865831 7.855496 6.865480 36 H 6.267787 7.333234 7.316953 6.232429 4.941469 37 H 2.910233 4.244355 5.281351 5.311631 4.313793 38 H 1.084492 2.133128 3.385677 3.875232 3.404205 39 H 2.148888 1.084042 2.157012 3.409162 3.875044 40 H 3.875010 3.409315 2.155825 1.084206 2.150253 41 H 3.394720 3.874377 3.393400 2.147225 1.083410 42 H 8.605880 9.722214 9.747730 8.664376 7.395805 43 H 8.510651 9.728626 9.983309 9.080523 7.764818 31 32 33 34 35 31 C 0.000000 32 H 15.027001 0.000000 33 H 13.452761 4.169003 0.000000 34 H 10.060956 5.525581 6.134749 0.000000 35 H 9.990590 7.846257 7.024284 4.185883 0.000000 36 H 8.636405 6.861079 4.858762 3.969280 5.133182 37 H 6.623405 9.748356 9.770193 4.951151 7.500931 38 H 4.586491 11.772525 11.266241 6.833262 8.514561 39 H 2.674324 14.050176 13.156440 9.000893 9.915170 40 H 2.674181 13.212425 11.204680 8.568995 8.015676 41 H 4.599708 10.734598 8.890424 6.225361 6.177041 42 H 11.056673 5.194115 2.567987 4.800282 6.249787 43 H 11.346107 4.810529 3.512243 4.755147 7.300421 36 37 38 39 40 36 H 0.000000 37 H 5.560610 0.000000 38 H 6.616527 2.247456 0.000000 39 H 8.331883 4.695633 2.459695 0.000000 40 H 6.555230 6.333820 4.959385 4.302268 0.000000 41 H 4.139972 4.788475 4.296632 4.958408 2.482194 42 H 2.485053 7.482628 8.833073 10.688571 8.933108 43 H 3.242857 6.970704 8.536359 10.595309 9.522741 41 42 43 41 H 0.000000 42 H 6.581686 0.000000 43 H 7.141466 1.780035 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277966 0.0637787 0.0618791 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3852198479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000865 -0.000369 0.000220 Rot= 1.000000 0.000005 0.000001 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2952 2893. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2343 1822. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408512 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 0.000012574 0.000034869 -0.000000342 2 9 0.000001238 0.000011478 -0.000001721 3 9 0.000015874 0.000015904 -0.000014644 4 8 -0.000015960 0.000064404 0.000047499 5 1 0.000016446 -0.000018118 -0.000062564 6 7 -0.000028833 -0.000041441 0.000084934 7 7 -0.000016745 -0.000004484 -0.000004467 8 7 0.000033620 -0.000005413 0.000041967 9 7 -0.000002191 -0.000018355 -0.000003963 10 7 0.000005817 -0.000020623 -0.000019678 11 6 0.000006649 0.000007909 -0.000060091 12 6 0.000006519 0.000047667 -0.000027061 13 6 -0.000008123 0.000008559 -0.000009456 14 6 0.000009417 -0.000065659 0.000000529 15 6 -0.000024134 0.000042641 -0.000014615 16 6 0.000013940 -0.000035409 -0.000002364 17 6 0.000005209 0.000030221 0.000017328 18 6 0.000008201 -0.000037679 -0.000006993 19 6 -0.000005382 0.000027891 0.000027121 20 6 -0.000017981 -0.000027601 0.000001056 21 6 -0.000003743 0.000008616 -0.000001996 22 6 0.000009130 -0.000018085 -0.000006559 23 6 -0.000010927 -0.000001923 0.000017395 24 6 0.000001707 0.000003891 -0.000007173 25 6 0.000001037 -0.000014687 0.000003174 26 6 -0.000006263 0.000020210 0.000017648 27 6 0.000015240 -0.000013065 -0.000039994 28 6 -0.000003650 0.000007962 0.000019120 29 6 -0.000002988 -0.000036853 -0.000013306 30 6 0.000004646 0.000011404 0.000008702 31 6 -0.000004804 0.000022237 0.000024247 32 1 -0.000002134 -0.000002889 -0.000005913 33 1 0.000004001 0.000008043 -0.000006802 34 1 -0.000005787 0.000001608 0.000001378 35 1 -0.000006452 0.000008690 -0.000012479 36 1 -0.000003715 0.000006532 0.000007133 37 1 -0.000002110 -0.000006929 0.000002052 38 1 -0.000004099 -0.000010026 -0.000008363 39 1 -0.000003516 -0.000002139 0.000007687 40 1 0.000000356 0.000004542 0.000006629 41 1 0.000001026 -0.000004524 -0.000003857 42 1 0.000003041 -0.000000942 -0.000000814 43 1 0.000003847 -0.000008433 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084934 RMS 0.000021009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066005 RMS 0.000011302 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.21D-07 DEPred=-1.87D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.47D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00389 0.01013 0.01061 0.01151 Eigenvalues --- 0.01441 0.01480 0.01537 0.01692 0.01778 Eigenvalues --- 0.01788 0.01816 0.01856 0.01884 0.02037 Eigenvalues --- 0.02090 0.02104 0.02113 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02339 0.02373 0.02398 0.02490 0.02511 Eigenvalues --- 0.02523 0.02557 0.02610 0.02918 0.03355 Eigenvalues --- 0.03500 0.04667 0.05726 0.05827 0.06797 Eigenvalues --- 0.08338 0.08996 0.09178 0.11312 0.12725 Eigenvalues --- 0.12868 0.15726 0.15819 0.15983 0.15993 Eigenvalues --- 0.16000 0.16000 0.16008 0.16034 0.16062 Eigenvalues --- 0.16339 0.17824 0.17991 0.20439 0.20986 Eigenvalues --- 0.22015 0.22364 0.22970 0.23023 0.23441 Eigenvalues --- 0.23951 0.24111 0.24218 0.24578 0.24685 Eigenvalues --- 0.24998 0.25071 0.25876 0.25989 0.26508 Eigenvalues --- 0.29674 0.30069 0.30289 0.31560 0.33175 Eigenvalues --- 0.33368 0.34094 0.34432 0.34493 0.34954 Eigenvalues --- 0.35057 0.35121 0.35244 0.35287 0.35397 Eigenvalues --- 0.35438 0.35522 0.35586 0.35636 0.35698 Eigenvalues --- 0.35931 0.35966 0.37054 0.40023 0.41888 Eigenvalues --- 0.42496 0.43328 0.45670 0.46387 0.46556 Eigenvalues --- 0.46624 0.47719 0.47891 0.48615 0.49718 Eigenvalues --- 0.50472 0.51605 0.51730 0.53813 0.54447 Eigenvalues --- 0.55160 0.56514 0.57900 0.59374 0.61886 Eigenvalues --- 0.64167 0.67131 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.01603198D-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: 1.99646 -1.14528 0.24521 -0.24778 0.15139 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143272 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00003 -0.00010 -0.00001 -0.00011 3.29513 R2 3.23904 0.00001 0.00001 0.00002 0.00003 3.23907 R3 2.53580 -0.00000 0.00013 -0.00005 0.00008 2.53587 R4 2.54969 0.00002 -0.00005 0.00005 0.00000 2.54969 R5 1.84786 0.00007 0.00005 0.00005 0.00010 1.84796 R6 2.60638 -0.00004 -0.00012 -0.00003 -0.00015 2.60622 R7 2.56123 -0.00003 -0.00006 -0.00001 -0.00007 2.56116 R8 2.49889 -0.00002 0.00007 -0.00008 -0.00001 2.49889 R9 2.55173 0.00004 -0.00004 0.00005 0.00001 2.55174 R10 2.49596 0.00001 0.00005 -0.00002 0.00003 2.49600 R11 2.53386 0.00001 -0.00004 0.00005 0.00001 2.53387 R12 2.74956 -0.00002 -0.00000 -0.00003 -0.00003 2.74952 R13 2.45761 -0.00001 0.00002 -0.00001 0.00001 2.45762 R14 2.60376 -0.00000 -0.00009 0.00005 -0.00004 2.60372 R15 2.18841 -0.00003 -0.00002 -0.00000 -0.00002 2.18839 R16 2.04157 0.00001 0.00001 0.00000 0.00001 2.04158 R17 2.04160 0.00001 -0.00000 0.00001 0.00001 2.04161 R18 2.86570 -0.00000 -0.00010 0.00007 -0.00004 2.86566 R19 2.05416 -0.00000 -0.00000 -0.00002 -0.00002 2.05414 R20 2.06603 0.00001 0.00004 -0.00000 0.00004 2.06607 R21 2.95013 0.00002 0.00054 -0.00004 0.00050 2.95063 R22 2.77725 0.00001 -0.00005 0.00000 -0.00004 2.77721 R23 2.79932 0.00000 -0.00012 0.00002 -0.00010 2.79922 R24 2.78113 0.00000 -0.00009 0.00004 -0.00005 2.78108 R25 2.98086 0.00001 -0.00007 0.00002 -0.00005 2.98081 R26 2.54478 0.00001 0.00002 0.00001 0.00003 2.54481 R27 2.04657 0.00000 -0.00001 0.00001 -0.00001 2.04656 R28 2.74551 -0.00002 -0.00021 0.00002 -0.00018 2.74533 R29 2.54408 -0.00001 0.00013 -0.00004 0.00009 2.54417 R30 2.05715 0.00001 0.00001 0.00000 0.00001 2.05716 R31 2.51884 0.00001 0.00013 -0.00004 0.00008 2.51893 R32 2.79265 0.00000 -0.00002 0.00002 0.00001 2.79266 R33 2.05127 0.00001 0.00003 -0.00000 0.00003 2.05130 R34 2.58551 -0.00001 0.00002 -0.00002 0.00000 2.58551 R35 2.04118 0.00001 -0.00000 0.00001 0.00001 2.04119 R36 2.78761 -0.00000 0.00002 -0.00001 0.00001 2.78762 R37 2.64825 -0.00001 -0.00001 -0.00000 -0.00001 2.64824 R38 2.64705 -0.00000 -0.00007 0.00002 -0.00005 2.64700 R39 2.61861 -0.00002 0.00002 -0.00003 -0.00001 2.61860 R40 2.04939 0.00001 0.00001 0.00001 0.00002 2.04941 R41 2.64603 0.00001 -0.00003 0.00002 -0.00001 2.64602 R42 2.04854 0.00001 0.00001 0.00001 0.00001 2.04855 R43 2.64387 -0.00001 -0.00004 0.00001 -0.00003 2.64384 R44 2.71734 0.00001 0.00006 -0.00002 0.00004 2.71738 R45 2.62077 -0.00001 0.00006 -0.00003 0.00003 2.62080 R46 2.04885 0.00001 -0.00000 0.00001 0.00001 2.04886 R47 2.04735 0.00000 0.00001 -0.00000 0.00001 2.04736 A1 1.55366 0.00002 -0.00007 0.00009 0.00002 1.55368 A2 1.87016 0.00000 0.00015 -0.00009 0.00005 1.87021 A3 1.79461 0.00006 -0.00002 0.00009 0.00007 1.79467 A4 1.79498 0.00001 0.00004 -0.00006 -0.00002 1.79496 A5 1.91228 -0.00000 -0.00003 0.00006 0.00003 1.91231 A6 2.09765 -0.00001 0.00006 -0.00011 -0.00005 2.09760 A7 2.27324 0.00002 -0.00003 0.00004 0.00001 2.27325 A8 1.94928 0.00001 -0.00004 0.00006 0.00002 1.94931 A9 1.99864 -0.00003 -0.00001 -0.00000 -0.00002 1.99863 A10 2.15959 0.00002 -0.00005 0.00005 -0.00000 2.15958 A11 2.12496 0.00002 0.00006 -0.00004 0.00002 2.12498 A12 1.92425 -0.00003 0.00003 -0.00010 -0.00006 1.92418 A13 2.21702 0.00001 -0.00010 0.00004 -0.00006 2.21696 A14 2.14191 0.00003 0.00007 0.00006 0.00012 2.14204 A15 1.92404 -0.00002 -0.00002 0.00001 -0.00001 1.92403 A16 1.88818 0.00001 0.00003 -0.00001 0.00002 1.88820 A17 1.90429 0.00000 -0.00004 -0.00002 -0.00006 1.90423 A18 1.96325 0.00001 0.00004 0.00002 0.00005 1.96330 A19 1.87318 0.00001 0.00001 -0.00001 0.00000 1.87318 A20 1.91034 -0.00000 -0.00002 0.00001 -0.00001 1.91033 A21 1.97954 -0.00000 0.00002 -0.00002 -0.00000 1.97954 A22 2.00556 -0.00001 -0.00007 -0.00006 -0.00014 2.00543 A23 2.00201 0.00001 0.00000 0.00002 0.00003 2.00203 A24 2.11737 0.00001 -0.00000 0.00011 0.00011 2.11748 A25 2.10865 -0.00000 0.00013 -0.00005 0.00008 2.10873 A26 2.03170 -0.00001 -0.00024 -0.00003 -0.00027 2.03143 A27 2.14721 0.00001 -0.00021 0.00012 -0.00009 2.14712 A28 1.94769 0.00000 0.00012 -0.00002 0.00011 1.94780 A29 2.07685 -0.00000 0.00023 -0.00005 0.00018 2.07703 A30 2.10647 -0.00000 0.00007 -0.00001 0.00005 2.10652 A31 2.10020 -0.00002 -0.00008 0.00001 -0.00008 2.10012 A32 2.08542 0.00001 0.00012 -0.00000 0.00011 2.08553 A33 2.09747 0.00000 -0.00003 -0.00000 -0.00004 2.09743 A34 2.10954 0.00000 -0.00018 0.00008 -0.00010 2.10944 A35 2.07440 -0.00002 -0.00002 -0.00003 -0.00005 2.07435 A36 2.08168 0.00001 0.00016 -0.00001 0.00015 2.08184 A37 2.01804 0.00001 0.00020 -0.00002 0.00018 2.01822 A38 2.06511 -0.00000 0.00002 -0.00002 -0.00000 2.06511 A39 2.18065 -0.00000 -0.00020 0.00007 -0.00013 2.18053 A40 2.15259 -0.00001 -0.00031 0.00006 -0.00024 2.15234 A41 2.06040 0.00002 -0.00010 0.00007 -0.00003 2.06037 A42 2.12875 -0.00002 -0.00011 -0.00004 -0.00015 2.12860 A43 2.08565 0.00000 0.00026 -0.00005 0.00022 2.08586 A44 2.18404 -0.00001 -0.00001 -0.00001 -0.00002 2.18401 A45 2.03181 0.00001 -0.00008 0.00003 -0.00005 2.03175 A46 2.12852 -0.00000 0.00010 0.00004 0.00014 2.12866 A47 1.93491 0.00001 -0.00020 0.00006 -0.00014 1.93477 A48 1.94958 -0.00000 0.00002 -0.00006 -0.00004 1.94954 A49 1.99295 -0.00001 0.00009 -0.00009 -0.00000 1.99294 A50 2.19240 0.00001 -0.00001 0.00004 0.00004 2.19243 A51 2.09777 0.00000 -0.00008 0.00005 -0.00003 2.09774 A52 1.93203 -0.00002 0.00005 -0.00007 -0.00002 1.93200 A53 2.10067 0.00001 -0.00015 0.00008 -0.00007 2.10060 A54 2.25048 0.00001 0.00011 -0.00001 0.00010 2.25058 A55 1.99680 0.00000 -0.00003 0.00001 -0.00001 1.99678 A56 2.07865 0.00000 -0.00002 0.00001 -0.00001 2.07864 A57 2.20772 -0.00000 0.00005 -0.00002 0.00002 2.20774 A58 2.11620 0.00000 0.00003 0.00000 0.00003 2.11623 A59 2.08753 -0.00000 0.00000 -0.00001 -0.00001 2.08752 A60 2.07946 -0.00000 -0.00003 0.00000 -0.00003 2.07944 A61 2.10643 0.00000 0.00002 0.00000 0.00002 2.10645 A62 2.10100 -0.00001 -0.00000 -0.00002 -0.00002 2.10098 A63 2.07572 0.00000 -0.00002 0.00002 -0.00000 2.07572 A64 2.08696 0.00001 0.00002 0.00001 0.00003 2.08699 A65 2.10219 0.00000 -0.00000 0.00002 0.00002 2.10220 A66 2.09403 -0.00001 -0.00001 -0.00003 -0.00004 2.09399 A67 2.10031 -0.00001 -0.00004 -0.00002 -0.00006 2.10025 A68 2.09083 0.00001 0.00004 0.00000 0.00004 2.09087 A69 2.09205 0.00000 0.00000 0.00002 0.00002 2.09207 A70 2.08712 0.00001 0.00002 0.00003 0.00005 2.08717 A71 2.09355 -0.00001 -0.00000 -0.00003 -0.00003 2.09352 A72 2.10251 -0.00000 -0.00002 0.00001 -0.00001 2.10250 A73 2.10606 -0.00000 0.00001 -0.00002 -0.00000 2.10605 A74 2.07854 -0.00000 0.00001 -0.00002 -0.00001 2.07852 A75 2.09859 0.00001 -0.00002 0.00004 0.00002 2.09861 A76 3.14190 -0.00001 0.00006 -0.00008 -0.00002 3.14188 A77 3.14149 0.00000 0.00020 -0.00047 -0.00026 3.14123 D1 0.00846 0.00000 -0.00010 0.00022 0.00012 0.00858 D2 3.13709 0.00000 0.00002 0.00017 0.00019 3.13727 D3 -0.00957 -0.00000 0.00011 -0.00022 -0.00011 -0.00968 D4 3.12811 0.00000 0.00016 -0.00003 0.00013 3.12824 D5 -0.90041 0.00001 0.00054 0.00023 0.00077 -0.89964 D6 1.64178 0.00001 0.00046 0.00031 0.00077 1.64255 D7 2.86129 0.00000 0.00027 0.00032 0.00059 2.86188 D8 -0.00665 0.00000 0.00012 -0.00024 -0.00012 -0.00677 D9 3.13463 -0.00000 0.00004 -0.00011 -0.00007 3.13456 D10 0.00531 0.00000 -0.00010 0.00042 0.00032 0.00563 D11 -3.13162 0.00000 -0.00003 0.00003 0.00000 -3.13162 D12 -0.00149 0.00001 0.00003 0.00030 0.00033 -0.00116 D13 3.13443 -0.00000 -0.00050 0.00013 -0.00037 3.13405 D14 0.00514 -0.00000 -0.00009 -0.00003 -0.00013 0.00501 D15 -3.13615 -0.00000 -0.00001 -0.00016 -0.00018 -3.13633 D16 -0.00257 -0.00001 0.00005 -0.00047 -0.00043 -0.00300 D17 3.13459 -0.00000 -0.00002 -0.00010 -0.00012 3.13447 D18 -3.13774 0.00000 0.00065 -0.00028 0.00037 -3.13737 D19 -0.00058 0.00000 0.00058 0.00009 0.00067 0.00009 D20 -0.82486 0.00000 -0.00035 -0.00024 -0.00059 -0.82544 D21 -2.97822 0.00000 -0.00040 -0.00026 -0.00066 -2.97888 D22 1.22803 -0.00000 -0.00037 -0.00026 -0.00063 1.22740 D23 2.30973 -0.00001 -0.00100 -0.00045 -0.00145 2.30828 D24 0.15637 -0.00001 -0.00106 -0.00047 -0.00153 0.15484 D25 -1.92057 -0.00001 -0.00102 -0.00047 -0.00149 -1.92206 D26 -0.00481 -0.00000 0.00005 -0.00015 -0.00010 -0.00491 D27 -3.13421 -0.00000 -0.00006 -0.00010 -0.00016 -3.13437 D28 -0.00289 -0.00000 0.00004 -0.00003 0.00001 -0.00288 D29 -3.13772 -0.00000 -0.00003 0.00001 -0.00003 -3.13775 D30 1.20928 -0.00001 -0.00006 -0.00001 -0.00007 1.20922 D31 -1.29016 -0.00000 0.00005 -0.00002 0.00003 -1.29013 D32 -2.59434 -0.00000 0.00017 -0.00007 0.00010 -2.59424 D33 -2.96489 -0.00001 -0.00001 -0.00000 -0.00001 -2.96490 D34 0.81885 -0.00000 0.00010 -0.00002 0.00008 0.81894 D35 -0.48532 -0.00000 0.00022 -0.00006 0.00016 -0.48517 D36 -0.86272 -0.00000 -0.00001 0.00002 0.00001 -0.86272 D37 2.92102 0.00000 0.00010 0.00000 0.00010 2.92112 D38 1.61684 0.00000 0.00022 -0.00004 0.00018 1.61702 D39 -0.04033 0.00001 -0.00040 0.00010 -0.00030 -0.04063 D40 -2.56025 0.00000 0.00014 -0.00002 0.00012 -2.56013 D41 2.45030 0.00000 -0.00049 0.00013 -0.00035 2.44994 D42 -0.06962 -0.00000 0.00005 0.00001 0.00007 -0.06955 D43 0.07444 0.00001 0.00039 0.00012 0.00052 0.07496 D44 2.66973 0.00001 0.00024 0.00002 0.00026 2.66999 D45 -2.39724 0.00001 0.00015 0.00020 0.00036 -2.39688 D46 0.19804 0.00000 -0.00000 0.00010 0.00010 0.19814 D47 -2.86856 -0.00001 0.00117 -0.00023 0.00094 -2.86762 D48 0.28777 -0.00000 0.00108 -0.00021 0.00087 0.28864 D49 -0.27986 0.00000 0.00059 -0.00007 0.00052 -0.27934 D50 2.87646 0.00000 0.00050 -0.00005 0.00045 2.87691 D51 2.30117 0.00000 0.00131 -0.00021 0.00111 2.30228 D52 -0.82569 0.00000 0.00122 -0.00019 0.00103 -0.82465 D53 0.05930 0.00000 -0.00154 0.00029 -0.00125 0.05806 D54 3.06489 0.00000 -0.00114 0.00018 -0.00096 3.06394 D55 -2.48669 0.00000 -0.00092 0.00019 -0.00073 -2.48742 D56 0.51890 0.00000 -0.00051 0.00007 -0.00044 0.51845 D57 1.22625 0.00000 -0.00171 0.00034 -0.00137 1.22488 D58 -2.05134 0.00000 -0.00131 0.00022 -0.00108 -2.05243 D59 -0.20737 -0.00001 -0.00053 0.00002 -0.00052 -0.20789 D60 -2.55937 -0.00001 -0.00043 -0.00001 -0.00044 -2.55982 D61 2.32178 -0.00000 0.00028 -0.00013 0.00014 2.32193 D62 -0.03022 -0.00000 0.00038 -0.00017 0.00022 -0.03000 D63 3.13369 -0.00000 0.00004 -0.00017 -0.00014 3.13355 D64 -0.21045 0.00000 -0.00015 0.00005 -0.00010 -0.21056 D65 -0.02274 -0.00000 0.00013 -0.00019 -0.00006 -0.02280 D66 2.91630 -0.00000 -0.00006 0.00003 -0.00003 2.91628 D67 -2.83406 0.00000 -0.00054 0.00019 -0.00035 -2.83441 D68 0.50725 -0.00000 -0.00060 0.00001 -0.00059 0.50666 D69 0.50598 -0.00000 -0.00033 -0.00004 -0.00037 0.50561 D70 -2.43589 -0.00001 -0.00039 -0.00022 -0.00061 -2.43651 D71 -0.27039 0.00001 0.00042 0.00005 0.00046 -0.26992 D72 2.65651 0.00002 0.00051 0.00023 0.00075 2.65725 D73 2.74872 -0.00001 0.00047 -0.00018 0.00028 2.74900 D74 -0.25135 -0.00001 0.00004 -0.00007 -0.00003 -0.25138 D75 -0.11502 -0.00000 -0.00033 -0.00036 -0.00069 -0.11571 D76 3.01289 -0.00000 -0.00021 -0.00041 -0.00062 3.01227 D77 1.20489 -0.00001 0.00004 -0.00036 -0.00033 1.20456 D78 -1.95039 -0.00001 0.00016 -0.00042 -0.00026 -1.95065 D79 -2.73209 -0.00000 -0.00015 -0.00028 -0.00044 -2.73253 D80 0.39582 -0.00000 -0.00003 -0.00034 -0.00037 0.39545 D81 0.00921 0.00000 -0.00011 0.00019 0.00008 0.00929 D82 -3.13974 0.00000 -0.00003 0.00015 0.00012 -3.13962 D83 -3.12804 -0.00000 -0.00016 -0.00002 -0.00018 -3.12822 D84 0.00620 -0.00000 -0.00009 -0.00006 -0.00014 0.00606 D85 -3.02471 -0.00001 -0.00100 -0.00048 -0.00148 -3.02619 D86 0.11777 -0.00001 -0.00104 -0.00040 -0.00144 0.11633 D87 0.12454 -0.00001 -0.00108 -0.00044 -0.00152 0.12302 D88 -3.01616 -0.00001 -0.00112 -0.00036 -0.00148 -3.01764 D89 -3.13380 -0.00000 -0.00010 0.00003 -0.00007 -3.13387 D90 0.01602 -0.00000 -0.00014 -0.00003 -0.00017 0.01585 D91 0.00691 -0.00000 -0.00006 -0.00005 -0.00011 0.00680 D92 -3.12645 -0.00000 -0.00010 -0.00011 -0.00021 -3.12666 D93 3.13531 0.00000 0.00008 -0.00004 0.00004 3.13535 D94 -0.00498 -0.00000 0.00006 -0.00003 0.00004 -0.00494 D95 -0.00542 0.00000 0.00004 0.00004 0.00008 -0.00533 D96 3.13748 0.00000 0.00002 0.00005 0.00007 3.13756 D97 -0.00357 0.00000 0.00003 0.00002 0.00006 -0.00352 D98 -3.14111 -0.00000 0.00001 -0.00001 -0.00000 -3.14111 D99 3.12991 0.00000 0.00008 0.00008 0.00016 3.13007 D100 -0.00762 0.00000 0.00005 0.00005 0.00010 -0.00752 D101 -0.00133 -0.00000 0.00001 0.00001 0.00002 -0.00131 D102 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14073 D103 3.13622 0.00000 0.00003 0.00004 0.00008 3.13630 D104 -0.00317 0.00000 0.00001 0.00004 0.00005 -0.00312 D105 0.00280 -0.00000 -0.00002 -0.00002 -0.00004 0.00275 D106 -3.14008 -0.00000 -0.00001 -0.00003 -0.00004 -3.14012 D107 -3.14099 0.00000 -0.00000 -0.00001 -0.00002 -3.14101 D108 -0.00069 -0.00000 0.00001 -0.00002 -0.00001 -0.00070 D109 0.00062 -0.00000 -0.00000 -0.00001 -0.00001 0.00061 D110 3.14089 -0.00000 0.00002 -0.00002 0.00000 3.14089 D111 -3.13968 0.00000 -0.00002 0.00000 -0.00002 -3.13970 D112 0.00059 0.00000 -0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008173 0.000006 NO RMS Displacement 0.001433 0.000004 NO Predicted change in Energy=-9.710574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632196 5.304833 7.292885 2 9 0 -1.107613 7.934182 3.832491 3 9 0 3.898941 9.618096 3.891614 4 8 0 3.107430 5.623425 4.902570 5 1 0 3.248211 5.387457 3.964068 6 7 0 5.261346 7.455476 0.953810 7 7 0 4.342947 6.054163 2.457051 8 7 0 4.950979 7.083787 3.084378 9 7 0 2.052723 7.541893 8.479823 10 7 0 -0.387180 9.409897 15.449924 11 6 0 4.552651 6.322770 1.180944 12 6 0 5.489890 7.908613 2.174897 13 6 0 4.938374 7.165552 4.537009 14 6 0 3.537076 6.923982 5.063889 15 6 0 2.420617 8.006960 4.927277 16 6 0 1.064070 7.515507 4.591930 17 6 0 0.121956 8.369276 4.148111 18 6 0 0.354876 9.799665 4.249404 19 6 0 1.643972 10.184839 4.200002 20 6 0 2.665899 9.345396 4.366678 21 6 0 3.073486 7.575618 6.296887 22 6 0 2.290664 6.917871 7.363884 23 6 0 0.996411 5.526707 8.869114 24 6 0 1.319033 6.766082 9.350587 25 6 0 0.952020 7.318212 10.668352 26 6 0 0.327431 6.525278 11.640481 27 6 0 -0.020535 7.058350 12.871303 28 6 0 0.259401 8.402434 13.146388 29 6 0 0.887731 9.204001 12.187190 30 6 0 1.229881 8.660182 10.958125 31 6 0 -0.098651 8.960269 14.422472 32 1 0 4.181268 5.679872 0.396132 33 1 0 6.023623 8.808063 2.445690 34 1 0 0.830738 6.465646 4.719300 35 1 0 -0.475804 10.438613 4.543979 36 1 0 3.703332 8.367024 6.690945 37 1 0 0.425497 4.741673 9.342930 38 1 0 0.115508 5.480266 11.442533 39 1 0 -0.503151 6.441253 13.620592 40 1 0 1.102779 10.243619 12.407334 41 1 0 1.716189 9.271421 10.207339 42 1 0 5.329136 8.138011 4.825468 43 1 0 5.579656 6.379764 4.945217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137544 0.000000 3 F 5.942308 5.282485 0.000000 4 O 2.826911 4.924556 4.195940 0.000000 5 H 3.701264 5.047408 4.281005 0.977899 0.000000 6 N 7.614451 7.005684 3.894067 4.856796 4.170260 7 N 5.594190 5.927471 3.867393 2.773553 1.978394 8 N 5.647171 6.163553 2.860268 2.972735 2.559455 9 N 2.567120 5.633765 5.363842 4.194003 5.144203 10 N 9.352364 11.732924 12.329182 11.738669 12.701220 11 C 6.849897 6.454916 4.316739 4.053178 3.212811 12 C 6.917751 6.802597 2.898373 4.282336 3.818702 13 C 4.689131 6.135234 2.740789 2.421600 2.519233 14 C 3.349423 4.910192 2.960308 1.379154 1.911532 15 C 3.676847 3.694897 2.419463 2.480637 2.911096 16 C 3.536242 2.338428 3.598307 2.802104 3.113403 17 C 4.643408 1.341926 3.986346 4.125767 4.324186 18 C 5.576544 2.406806 3.566705 5.044220 5.283974 19 C 5.777589 3.573758 2.345461 4.841674 5.064003 20 C 5.094839 4.064023 1.349238 3.786185 4.020754 21 C 2.868065 4.866560 3.261660 2.399235 3.203220 22 C 1.743707 5.005188 4.683420 2.898407 3.849391 23 C 1.714044 5.965771 7.066799 4.494355 5.399025 24 C 2.543120 6.140233 6.677596 4.928375 5.885314 25 C 3.988749 7.165927 7.739380 6.384539 7.344913 26 C 4.700371 8.062820 9.075580 7.344466 8.291737 27 C 6.076602 9.145980 10.126668 8.680085 9.634076 28 C 6.763372 9.425321 10.018730 9.153945 10.116229 29 C 6.301743 8.683020 8.834900 8.415062 9.367903 30 C 4.985399 7.534296 7.614267 7.029710 7.981304 31 C 8.196893 10.687308 11.283282 10.584990 11.547497 32 H 7.362311 6.697966 5.273301 4.632957 3.699495 33 H 7.419741 7.317200 2.694647 4.968134 4.659284 34 H 2.934819 2.588481 4.476257 2.434389 2.752643 35 H 6.193210 2.679100 4.498581 6.012835 6.302283 36 H 3.745524 5.612781 3.072410 3.328771 4.064580 37 H 2.444576 6.550380 8.096984 5.261848 6.108757 38 H 4.421617 8.088910 9.404912 7.193275 8.108630 39 H 6.774292 9.919734 11.141084 9.471486 10.413052 40 H 7.129479 9.151353 8.984836 9.038047 9.973661 41 H 4.922897 7.099348 6.691261 6.586653 7.510705 42 H 5.270902 6.516079 2.260131 3.356346 3.554969 43 H 4.716934 6.955138 3.797588 2.585685 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250971 0.000000 8 N 2.184903 1.350321 0.000000 9 N 8.181906 6.613035 6.141708 0.000000 10 N 15.680017 14.228485 13.667972 7.617407 0.000000 11 C 1.355308 1.320824 2.088270 7.810860 15.412206 12 C 1.322353 2.198653 1.340865 7.190319 14.595210 13 C 3.609388 2.432271 1.454985 4.900448 12.348697 14 C 4.488690 2.863846 2.437852 3.775410 11.377579 15 C 4.915518 3.689279 3.263627 3.601696 10.980804 16 C 5.554876 4.176634 4.191319 4.011712 11.117143 17 C 6.119797 5.102567 5.109156 4.814161 11.361034 18 C 6.358428 5.757258 5.464197 5.086911 11.231839 19 C 5.574278 5.233051 4.668773 5.046692 11.458048 20 C 4.685702 4.158290 3.461324 4.532832 11.496252 21 C 5.774914 4.320959 3.753277 2.410042 9.955847 22 C 7.085409 5.388401 5.041724 1.300514 8.874970 23 C 9.195752 7.252038 7.178181 2.308315 7.765343 24 C 9.301772 7.561198 7.249644 1.377829 6.863150 25 C 10.628333 8.973387 8.576905 2.459928 5.388138 26 C 11.807359 10.034027 9.741459 3.741644 4.831517 27 C 13.041572 11.336005 10.977272 4.880299 3.509058 28 C 13.212689 11.681252 11.180062 5.072807 2.596021 29 C 12.180914 10.795166 10.191491 4.226628 3.509020 30 C 10.853125 9.420762 8.850281 2.840708 4.832517 31 C 14.573909 13.089864 12.552782 6.477290 1.158047 32 H 2.151823 2.100862 3.128913 8.564104 16.167883 33 H 2.153198 3.226261 2.128759 7.333621 14.511055 34 H 5.898217 4.197940 4.475652 4.097936 11.193669 35 H 7.396169 6.840982 6.544867 5.502300 10.954714 36 H 6.014403 4.866651 4.026245 2.570103 9.723147 37 H 10.056216 8.030216 8.070623 3.351723 7.729692 38 H 11.848814 9.946832 9.788351 4.096433 5.635059 39 H 13.953689 12.176171 11.881590 5.845632 3.488947 40 H 12.500024 11.272016 10.569327 4.860767 3.488901 41 H 10.074402 8.793040 8.123188 2.467556 5.650490 42 H 3.931944 3.305206 2.070214 4.944142 12.131489 43 H 4.146059 2.797576 2.086529 5.126717 12.455268 11 12 13 14 15 11 C 0.000000 12 C 2.093145 0.000000 13 C 3.481700 2.536904 0.000000 14 C 4.058338 3.623432 1.516442 0.000000 15 C 4.627859 4.123798 2.683166 1.561405 0.000000 16 C 5.022713 5.058109 3.890465 2.586195 1.481284 17 C 5.711683 5.737639 4.979766 3.819760 2.454020 18 C 6.255043 5.852182 5.294310 4.365700 2.817905 19 C 5.700062 4.906459 4.481378 3.868247 2.423895 20 C 4.779644 3.852684 3.153549 2.666139 1.471682 21 C 5.470871 4.789644 2.596754 1.469636 1.577379 22 C 6.610558 6.175938 3.881100 2.616020 2.672088 23 C 8.508144 8.406983 6.082106 4.784046 4.870122 24 C 8.797493 8.378064 6.035705 4.829123 4.724292 25 C 10.196390 9.647778 7.314896 6.184492 5.965827 26 C 11.282527 10.870229 8.492942 7.328871 7.186370 27 C 12.574562 12.062373 9.698594 8.580814 8.364606 28 C 12.881338 12.164518 9.876441 8.846230 8.507705 29 C 11.952848 11.095221 8.893158 7.934667 7.515916 30 C 10.587613 9.790691 7.564229 6.563502 6.181883 31 C 14.280374 13.503365 11.238995 10.244416 9.869865 32 H 1.080358 3.137480 4.464002 4.873473 5.389481 33 H 3.152779 1.080374 2.872146 4.072793 4.447662 34 H 5.137414 5.501258 4.170824 2.766419 2.224099 35 H 7.316798 6.899490 6.326635 5.359678 3.801199 36 H 5.938049 4.878178 2.758316 2.181129 2.210324 37 H 9.281772 9.330503 7.024110 5.723162 5.842995 38 H 11.211523 10.984986 8.589906 7.380958 7.358414 39 H 13.428329 13.002831 10.613496 9.474895 9.304492 40 H 12.381700 11.375489 9.280533 8.418549 7.917739 41 H 9.910391 8.978763 6.853452 5.939796 5.474863 42 H 4.144946 2.665332 1.087005 2.177657 2.913250 43 H 3.902274 3.165456 1.093315 2.117165 3.553535 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416124 1.452764 0.000000 19 C 2.759570 2.369703 1.346317 0.000000 20 C 2.442353 2.733537 2.358165 1.332959 0.000000 21 C 2.635952 3.736128 4.065638 3.639844 2.650273 22 C 3.089567 4.141384 4.663903 4.593630 3.875167 23 C 4.717436 5.579672 6.325461 6.627076 6.135267 24 C 4.824050 5.573956 6.012844 6.190477 5.771157 25 C 6.080657 6.656372 6.907755 7.108861 6.837979 26 C 7.155785 7.718689 8.083958 8.395618 8.144305 27 C 8.362618 8.822296 9.054992 9.366802 9.207397 28 C 8.637875 8.999388 9.006537 9.226691 9.152253 29 C 7.782678 8.118496 7.977919 8.082643 8.021364 30 C 6.470410 6.905680 6.860830 6.940337 6.780770 31 C 10.003940 10.293708 10.217709 10.441992 10.435998 32 H 5.539964 6.147215 6.816280 6.418880 5.612276 33 H 5.556457 6.157957 6.030867 4.914719 3.905539 34 H 1.082994 2.110079 3.400430 3.842319 3.432946 35 H 3.304249 2.190020 1.088604 2.162446 3.331195 36 H 3.478023 4.392296 4.384717 3.708128 2.726848 37 H 5.538405 6.343326 7.178598 7.586992 7.139800 38 H 7.209211 7.845700 8.393784 8.770602 8.456444 39 H 9.226426 9.686895 9.991711 10.362050 10.203521 40 H 8.277960 8.525839 8.204162 8.225365 8.240284 41 H 5.919569 6.330062 6.134264 6.076811 5.917832 42 H 4.316577 5.256141 5.276003 4.261590 2.959915 43 H 4.669608 5.863447 6.283168 5.524812 4.197577 21 22 23 24 25 21 C 0.000000 22 C 1.477811 0.000000 23 C 3.889554 2.424076 0.000000 24 C 3.613660 2.216776 1.368193 0.000000 25 C 4.865860 3.587722 2.539433 1.475145 0.000000 26 C 6.099019 4.722044 3.020787 2.506965 1.401389 27 C 7.284469 5.974365 4.404274 3.778268 2.422062 28 C 7.451066 6.306133 5.206541 4.267151 2.792118 29 C 6.490365 5.518958 4.954183 3.765075 2.422230 30 C 5.128577 4.132732 3.773213 2.485908 1.400735 31 C 8.832035 7.726828 6.620294 5.705112 4.230091 32 H 6.296025 7.325066 9.053076 9.463324 10.891772 33 H 5.005392 6.457278 8.792072 8.601189 9.775121 34 H 2.958164 3.054458 4.257934 4.666638 6.011056 35 H 4.885375 5.291581 6.708281 6.309707 7.020223 36 H 1.085500 2.132726 4.487676 3.914280 4.948686 37 H 4.931680 3.483003 1.080149 2.212848 2.944915 38 H 6.294268 4.840804 2.720410 2.734599 2.162673 39 H 8.228960 6.868694 5.065731 4.653903 3.406215 40 H 6.952660 6.156951 5.897421 4.635054 3.406580 41 H 4.473213 3.735566 4.041263 2.677401 2.147443 42 H 2.751239 4.143019 6.476301 6.199985 7.346462 43 H 3.088359 4.117885 6.093505 6.140800 7.419567 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407509 1.400214 0.000000 29 C 2.790767 2.428327 1.399060 0.000000 30 C 2.416162 2.790996 2.407647 1.386870 0.000000 31 C 3.721586 2.455508 1.437974 2.455369 3.722466 32 H 11.916465 13.235756 13.614787 12.739541 11.364357 33 H 11.054497 12.177305 12.161240 11.019573 9.770536 34 H 6.939713 8.217732 8.665644 7.954320 6.625574 35 H 8.143692 8.998765 8.870626 7.861436 6.871204 36 H 6.267905 7.333255 7.316738 6.231922 4.940923 37 H 2.910258 4.244450 5.281577 5.311859 4.314000 38 H 1.084503 2.133130 3.385690 3.875183 3.404166 39 H 2.148899 1.084048 2.156985 3.409101 3.875019 40 H 3.874956 3.409258 2.155795 1.084212 2.150264 41 H 3.394679 3.874352 3.393433 2.147254 1.083415 42 H 8.605949 9.722145 9.747300 8.663565 7.395000 43 H 8.510793 9.728589 9.982761 9.079463 7.763755 31 32 33 34 35 31 C 0.000000 32 H 15.027206 0.000000 33 H 13.451718 4.168997 0.000000 34 H 10.061732 5.525692 6.133700 0.000000 35 H 9.995617 7.844653 7.021686 4.185960 0.000000 36 H 8.636175 6.861041 4.858031 3.969183 5.134796 37 H 6.623672 9.748396 9.769670 4.951187 7.503159 38 H 4.586537 11.772562 11.266021 6.832597 8.516155 39 H 2.674335 14.050260 13.155950 9.000714 9.917890 40 H 2.674174 13.212639 11.203119 8.570469 8.022611 41 H 4.599762 10.734785 8.888863 6.226954 6.183915 42 H 11.056196 5.194137 2.568001 4.800381 6.250547 43 H 11.345507 4.810355 3.513030 4.755064 7.300948 36 37 38 39 40 36 H 0.000000 37 H 5.560610 0.000000 38 H 6.616905 2.247208 0.000000 39 H 8.332052 4.695674 2.459711 0.000000 40 H 6.554508 6.334089 4.959343 4.302208 0.000000 41 H 4.139045 4.788706 4.296597 4.958389 2.482220 42 H 2.485094 7.482529 8.833519 10.688721 8.931985 43 H 3.243047 6.970550 8.537044 10.595586 9.521290 41 42 43 41 H 0.000000 42 H 6.580466 0.000000 43 H 7.139886 1.780036 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277466 0.0637737 0.0618792 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3548026900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000624 -0.000402 0.000254 Rot= 1.000000 0.000006 -0.000007 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3416 2679. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2130 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408524 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005485 0.000018797 -0.000001196 2 9 0.000018755 0.000018956 0.000003414 3 9 0.000027053 0.000000223 -0.000012875 4 8 -0.000011118 0.000017081 0.000008345 5 1 0.000003641 -0.000007780 -0.000023924 6 7 -0.000036934 -0.000003661 0.000057500 7 7 0.000013993 -0.000011633 -0.000015130 8 7 -0.000010677 0.000036746 0.000048896 9 7 0.000002022 -0.000002975 -0.000011568 10 7 0.000009827 -0.000014028 0.000003018 11 6 -0.000003569 -0.000013520 -0.000045257 12 6 0.000042466 0.000008192 -0.000034739 13 6 0.000007530 0.000009034 -0.000014568 14 6 -0.000016976 -0.000009426 0.000021843 15 6 0.000010325 0.000010750 -0.000032420 16 6 0.000014262 -0.000010262 0.000002275 17 6 -0.000031925 -0.000006642 -0.000000437 18 6 0.000009391 -0.000008101 0.000000955 19 6 0.000004405 0.000020887 0.000013052 20 6 -0.000029813 -0.000028015 0.000015674 21 6 0.000008899 0.000005663 0.000004310 22 6 0.000011877 0.000003542 -0.000001597 23 6 -0.000000451 -0.000016251 0.000007591 24 6 -0.000007650 -0.000003084 -0.000001192 25 6 -0.000002509 -0.000020048 -0.000002108 26 6 -0.000010583 0.000002417 0.000017695 27 6 0.000006940 -0.000024598 -0.000025543 28 6 0.000003575 0.000008921 0.000024612 29 6 0.000007560 -0.000017293 -0.000021677 30 6 0.000005471 0.000032206 0.000019276 31 6 -0.000013830 0.000009488 -0.000017157 32 1 -0.000003480 -0.000000683 -0.000000767 33 1 0.000000343 0.000001626 0.000002553 34 1 -0.000000371 0.000001945 0.000001256 35 1 -0.000008146 0.000000718 -0.000004678 36 1 -0.000004202 -0.000001650 0.000005799 37 1 0.000000292 -0.000001541 0.000004610 38 1 -0.000003650 -0.000003422 -0.000003771 39 1 -0.000001696 -0.000003891 0.000002317 40 1 0.000001210 0.000002135 0.000003774 41 1 -0.000001521 -0.000004735 0.000002145 42 1 0.000001615 0.000002754 0.000001431 43 1 -0.000006868 0.000001160 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057500 RMS 0.000015576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042875 RMS 0.000008451 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= -1.26D-07 DEPred=-9.71D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.99D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00320 0.00902 0.01057 0.01148 Eigenvalues --- 0.01416 0.01446 0.01569 0.01703 0.01782 Eigenvalues --- 0.01788 0.01813 0.01863 0.01920 0.02032 Eigenvalues --- 0.02089 0.02104 0.02121 0.02149 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02335 0.02357 0.02390 0.02501 0.02514 Eigenvalues --- 0.02520 0.02620 0.02919 0.02959 0.03498 Eigenvalues --- 0.03803 0.04746 0.05744 0.05829 0.06793 Eigenvalues --- 0.08327 0.09068 0.09183 0.11201 0.12602 Eigenvalues --- 0.12827 0.15695 0.15811 0.15965 0.15986 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16175 Eigenvalues --- 0.16377 0.17766 0.17969 0.20389 0.21018 Eigenvalues --- 0.21996 0.22447 0.22888 0.23122 0.23443 Eigenvalues --- 0.23813 0.24134 0.24340 0.24617 0.24682 Eigenvalues --- 0.24998 0.25074 0.25975 0.26140 0.26729 Eigenvalues --- 0.29816 0.30207 0.30325 0.31818 0.33037 Eigenvalues --- 0.33384 0.34080 0.34247 0.34591 0.34974 Eigenvalues --- 0.35009 0.35108 0.35233 0.35301 0.35392 Eigenvalues --- 0.35437 0.35451 0.35627 0.35649 0.35672 Eigenvalues --- 0.35943 0.35967 0.36571 0.40227 0.41899 Eigenvalues --- 0.42489 0.43083 0.44423 0.45734 0.46441 Eigenvalues --- 0.46827 0.47776 0.47984 0.48739 0.49765 Eigenvalues --- 0.50742 0.51523 0.51680 0.53170 0.54373 Eigenvalues --- 0.55176 0.56906 0.57984 0.60390 0.62433 Eigenvalues --- 0.63980 0.65129 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.49865731D-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: 1.45479 0.39550 -1.32774 0.41401 0.06343 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125599 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00000 -0.00010 0.00003 -0.00007 3.29506 R2 3.23907 0.00000 0.00004 -0.00002 0.00002 3.23910 R3 2.53587 -0.00002 0.00002 -0.00002 0.00000 2.53587 R4 2.54969 0.00003 0.00003 0.00002 0.00004 2.54973 R5 1.84796 0.00002 0.00014 -0.00005 0.00009 1.84805 R6 2.60622 -0.00000 -0.00011 0.00002 -0.00009 2.60613 R7 2.56116 -0.00001 -0.00011 0.00006 -0.00006 2.56111 R8 2.49889 -0.00001 -0.00001 -0.00004 -0.00004 2.49884 R9 2.55174 0.00003 0.00006 -0.00002 0.00004 2.55178 R10 2.49600 0.00000 0.00006 -0.00004 0.00002 2.49601 R11 2.53387 0.00001 0.00004 0.00001 0.00004 2.53391 R12 2.74952 -0.00002 -0.00002 -0.00003 -0.00005 2.74948 R13 2.45762 -0.00001 0.00000 -0.00000 0.00000 2.45762 R14 2.60372 0.00001 -0.00006 0.00006 -0.00000 2.60372 R15 2.18839 -0.00000 -0.00002 0.00001 -0.00001 2.18838 R16 2.04158 0.00000 0.00002 -0.00001 0.00001 2.04159 R17 2.04161 0.00000 -0.00000 0.00001 0.00000 2.04161 R18 2.86566 0.00001 -0.00002 0.00003 0.00001 2.86567 R19 2.05414 0.00000 0.00001 -0.00001 -0.00000 2.05414 R20 2.06607 -0.00000 0.00002 -0.00001 0.00001 2.06607 R21 2.95063 -0.00002 0.00032 -0.00015 0.00017 2.95079 R22 2.77721 -0.00000 -0.00003 0.00002 -0.00001 2.77720 R23 2.79922 -0.00000 -0.00005 0.00001 -0.00004 2.79918 R24 2.78108 -0.00002 -0.00008 0.00001 -0.00007 2.78100 R25 2.98081 0.00001 0.00002 -0.00000 0.00002 2.98083 R26 2.54481 0.00001 0.00004 -0.00001 0.00003 2.54483 R27 2.04656 -0.00000 -0.00002 0.00001 -0.00000 2.04656 R28 2.74533 -0.00000 -0.00012 0.00005 -0.00007 2.74526 R29 2.54417 0.00001 0.00005 -0.00002 0.00004 2.54421 R30 2.05716 0.00000 0.00002 -0.00001 0.00001 2.05717 R31 2.51893 0.00001 0.00006 -0.00003 0.00004 2.51896 R32 2.79266 -0.00000 -0.00001 0.00002 0.00001 2.79266 R33 2.05130 -0.00000 0.00001 -0.00001 0.00001 2.05131 R34 2.58551 -0.00000 0.00002 -0.00002 0.00000 2.58551 R35 2.04119 0.00000 -0.00000 0.00001 0.00001 2.04119 R36 2.78762 -0.00000 0.00002 -0.00001 0.00000 2.78762 R37 2.64824 0.00000 0.00000 -0.00000 -0.00000 2.64824 R38 2.64700 0.00002 0.00000 0.00001 0.00001 2.64702 R39 2.61860 -0.00002 -0.00004 0.00000 -0.00004 2.61856 R40 2.04941 0.00000 0.00001 -0.00000 0.00001 2.04943 R41 2.64602 0.00002 0.00002 0.00001 0.00002 2.64604 R42 2.04855 0.00000 0.00002 -0.00001 0.00001 2.04857 R43 2.64384 0.00000 -0.00001 0.00001 -0.00001 2.64383 R44 2.71738 -0.00001 0.00001 -0.00002 -0.00001 2.71737 R45 2.62080 -0.00002 -0.00000 -0.00001 -0.00002 2.62079 R46 2.04886 0.00001 0.00002 -0.00000 0.00002 2.04888 R47 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 A1 1.55368 0.00001 -0.00002 0.00007 0.00005 1.55373 A2 1.87021 0.00001 0.00007 -0.00003 0.00004 1.87025 A3 1.79467 0.00004 0.00017 -0.00006 0.00010 1.79478 A4 1.79496 0.00002 0.00013 -0.00012 0.00000 1.79496 A5 1.91231 -0.00001 -0.00009 0.00010 0.00001 1.91232 A6 2.09760 -0.00001 0.00002 -0.00011 -0.00009 2.09751 A7 2.27325 0.00003 0.00007 0.00002 0.00008 2.27334 A8 1.94931 0.00000 -0.00002 0.00005 0.00003 1.94934 A9 1.99863 -0.00003 -0.00016 0.00011 -0.00005 1.99858 A10 2.15958 0.00002 0.00007 -0.00002 0.00005 2.15963 A11 2.12498 0.00001 0.00009 -0.00009 0.00000 2.12498 A12 1.92418 -0.00002 -0.00004 -0.00002 -0.00006 1.92412 A13 2.21696 0.00001 -0.00006 0.00005 -0.00001 2.21695 A14 2.14204 0.00001 0.00010 -0.00003 0.00007 2.14211 A15 1.92403 -0.00002 -0.00005 0.00002 -0.00003 1.92400 A16 1.88820 0.00001 0.00006 -0.00003 0.00003 1.88823 A17 1.90423 0.00000 -0.00002 -0.00002 -0.00003 1.90420 A18 1.96330 0.00000 0.00001 0.00001 0.00003 1.96333 A19 1.87318 0.00000 0.00000 -0.00000 -0.00000 1.87317 A20 1.91033 -0.00000 -0.00000 0.00002 0.00001 1.91034 A21 1.97954 0.00001 0.00004 0.00000 0.00004 1.97958 A22 2.00543 -0.00000 -0.00006 -0.00005 -0.00010 2.00532 A23 2.00203 0.00000 0.00003 0.00004 0.00007 2.00211 A24 2.11748 -0.00001 -0.00002 -0.00001 -0.00003 2.11745 A25 2.10873 -0.00001 0.00002 -0.00001 0.00002 2.10874 A26 2.03143 -0.00000 -0.00013 0.00005 -0.00009 2.03134 A27 2.14712 -0.00000 -0.00006 0.00001 -0.00005 2.14707 A28 1.94780 0.00001 0.00008 -0.00003 0.00005 1.94785 A29 2.07703 -0.00000 0.00009 -0.00003 0.00005 2.07708 A30 2.10652 -0.00000 0.00003 -0.00000 0.00003 2.10654 A31 2.10012 -0.00001 -0.00011 0.00005 -0.00007 2.10006 A32 2.08553 0.00000 0.00011 -0.00004 0.00007 2.08560 A33 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A34 2.10944 0.00001 -0.00005 0.00005 0.00000 2.10945 A35 2.07435 -0.00001 -0.00010 0.00003 -0.00007 2.07428 A36 2.08184 -0.00000 0.00014 -0.00006 0.00008 2.08192 A37 2.01822 0.00001 0.00012 -0.00004 0.00009 2.01831 A38 2.06511 -0.00001 -0.00001 -0.00002 -0.00004 2.06507 A39 2.18053 0.00000 -0.00007 0.00006 -0.00001 2.18052 A40 2.15234 -0.00001 -0.00017 0.00005 -0.00012 2.15222 A41 2.06037 -0.00001 -0.00003 -0.00000 -0.00003 2.06034 A42 2.12860 0.00000 -0.00007 0.00001 -0.00006 2.12854 A43 2.08586 0.00001 0.00012 -0.00003 0.00009 2.08595 A44 2.18401 0.00000 -0.00009 0.00008 -0.00001 2.18401 A45 2.03175 0.00000 0.00002 -0.00002 0.00000 2.03175 A46 2.12866 0.00001 0.00013 -0.00002 0.00010 2.12876 A47 1.93477 0.00000 -0.00007 0.00005 -0.00002 1.93475 A48 1.94954 -0.00001 -0.00003 -0.00003 -0.00006 1.94947 A49 1.99294 -0.00001 0.00005 -0.00009 -0.00004 1.99290 A50 2.19243 0.00000 -0.00001 0.00005 0.00003 2.19247 A51 2.09774 0.00001 -0.00004 0.00004 0.00000 2.09774 A52 1.93200 -0.00001 -0.00001 -0.00004 -0.00005 1.93195 A53 2.10060 0.00001 -0.00005 0.00006 0.00000 2.10060 A54 2.25058 0.00000 0.00006 -0.00001 0.00005 2.25062 A55 1.99678 0.00000 -0.00000 0.00001 0.00001 1.99679 A56 2.07864 0.00000 -0.00001 0.00001 -0.00000 2.07864 A57 2.20774 -0.00001 0.00002 -0.00002 -0.00001 2.20774 A58 2.11623 -0.00000 0.00001 -0.00001 0.00001 2.11624 A59 2.08752 0.00000 0.00000 -0.00001 -0.00000 2.08752 A60 2.07944 0.00000 -0.00002 0.00001 -0.00001 2.07943 A61 2.10645 -0.00000 0.00002 -0.00001 0.00001 2.10646 A62 2.10098 0.00000 -0.00003 0.00002 -0.00001 2.10097 A63 2.07572 0.00000 0.00001 -0.00000 0.00001 2.07573 A64 2.08699 0.00000 0.00003 -0.00001 0.00002 2.08701 A65 2.10220 0.00000 0.00003 -0.00001 0.00002 2.10222 A66 2.09399 -0.00000 -0.00005 0.00002 -0.00004 2.09395 A67 2.10025 -0.00000 -0.00006 0.00002 -0.00004 2.10021 A68 2.09087 0.00000 0.00003 -0.00002 0.00002 2.09088 A69 2.09207 -0.00000 0.00003 -0.00001 0.00002 2.09209 A70 2.08717 0.00000 0.00006 -0.00002 0.00003 2.08721 A71 2.09352 -0.00000 -0.00005 0.00002 -0.00003 2.09348 A72 2.10250 0.00000 -0.00001 0.00001 -0.00000 2.10250 A73 2.10605 -0.00000 -0.00002 0.00001 -0.00001 2.10604 A74 2.07852 0.00000 -0.00002 0.00000 -0.00001 2.07851 A75 2.09861 0.00000 0.00004 -0.00001 0.00003 2.09864 A76 3.14188 -0.00001 -0.00013 -0.00000 -0.00013 3.14175 A77 3.14123 0.00002 0.00007 0.00055 0.00062 3.14185 D1 0.00858 -0.00000 -0.00000 -0.00009 -0.00009 0.00849 D2 3.13727 -0.00000 0.00006 -0.00005 0.00001 3.13729 D3 -0.00968 0.00000 0.00002 0.00008 0.00011 -0.00957 D4 3.12824 0.00000 0.00012 0.00008 0.00020 3.12843 D5 -0.89964 0.00000 0.00056 0.00017 0.00073 -0.89891 D6 1.64255 -0.00001 0.00050 0.00009 0.00059 1.64314 D7 2.86188 0.00000 0.00043 0.00012 0.00055 2.86243 D8 -0.00677 0.00001 0.00007 -0.00005 0.00002 -0.00675 D9 3.13456 0.00000 0.00002 0.00010 0.00013 3.13469 D10 0.00563 -0.00001 0.00001 -0.00024 -0.00022 0.00541 D11 -3.13162 0.00000 -0.00002 0.00008 0.00006 -3.13156 D12 -0.00116 -0.00001 0.00012 -0.00044 -0.00032 -0.00148 D13 3.13405 -0.00001 -0.00034 -0.00019 -0.00053 3.13352 D14 0.00501 0.00000 -0.00012 0.00030 0.00018 0.00519 D15 -3.13633 0.00000 -0.00007 0.00015 0.00008 -3.13625 D16 -0.00300 0.00002 -0.00009 0.00044 0.00036 -0.00265 D17 3.13447 0.00000 -0.00005 0.00014 0.00009 3.13455 D18 -3.13737 0.00001 0.00043 0.00016 0.00060 -3.13678 D19 0.00009 -0.00000 0.00047 -0.00014 0.00033 0.00042 D20 -0.82544 -0.00000 -0.00035 -0.00036 -0.00071 -0.82615 D21 -2.97888 -0.00000 -0.00037 -0.00037 -0.00074 -2.97962 D22 1.22740 -0.00001 -0.00039 -0.00036 -0.00075 1.22665 D23 2.30828 0.00000 -0.00091 -0.00006 -0.00097 2.30731 D24 0.15484 0.00000 -0.00093 -0.00007 -0.00100 0.15384 D25 -1.92206 -0.00000 -0.00095 -0.00006 -0.00101 -1.92308 D26 -0.00491 0.00000 -0.00002 0.00007 0.00005 -0.00485 D27 -3.13437 0.00000 -0.00008 0.00003 -0.00005 -3.13441 D28 -0.00288 0.00000 0.00004 -0.00000 0.00003 -0.00285 D29 -3.13775 -0.00000 -0.00004 -0.00002 -0.00006 -3.13780 D30 1.20922 -0.00001 -0.00039 0.00007 -0.00032 1.20890 D31 -1.29013 0.00000 -0.00032 0.00017 -0.00014 -1.29027 D32 -2.59424 -0.00000 -0.00024 0.00014 -0.00010 -2.59434 D33 -2.96490 -0.00001 -0.00035 0.00006 -0.00029 -2.96519 D34 0.81894 0.00000 -0.00027 0.00016 -0.00011 0.81883 D35 -0.48517 -0.00000 -0.00020 0.00013 -0.00007 -0.48524 D36 -0.86272 -0.00000 -0.00034 0.00008 -0.00026 -0.86298 D37 2.92112 0.00000 -0.00026 0.00019 -0.00008 2.92104 D38 1.61702 0.00000 -0.00019 0.00015 -0.00004 1.61698 D39 -0.04063 0.00001 -0.00012 0.00013 0.00001 -0.04062 D40 -2.56013 0.00000 0.00007 0.00009 0.00016 -2.55997 D41 2.44994 0.00000 -0.00016 0.00004 -0.00012 2.44982 D42 -0.06955 -0.00000 0.00003 0.00000 0.00003 -0.06952 D43 0.07496 0.00000 0.00036 -0.00003 0.00033 0.07529 D44 2.66999 0.00000 0.00014 0.00002 0.00016 2.67015 D45 -2.39688 -0.00001 0.00021 -0.00009 0.00012 -2.39676 D46 0.19814 -0.00001 -0.00001 -0.00004 -0.00005 0.19809 D47 -2.86762 0.00000 0.00043 -0.00015 0.00028 -2.86733 D48 0.28864 0.00000 0.00047 -0.00017 0.00030 0.28894 D49 -0.27934 0.00000 0.00022 -0.00010 0.00012 -0.27922 D50 2.87691 0.00000 0.00027 -0.00013 0.00014 2.87705 D51 2.30228 0.00000 0.00054 -0.00019 0.00035 2.30262 D52 -0.82465 0.00000 0.00059 -0.00022 0.00036 -0.82429 D53 0.05806 0.00000 -0.00048 0.00029 -0.00019 0.05787 D54 3.06394 0.00000 -0.00031 0.00009 -0.00022 3.06372 D55 -2.48742 0.00000 -0.00023 0.00023 -0.00001 -2.48743 D56 0.51845 0.00000 -0.00006 0.00003 -0.00003 0.51842 D57 1.22488 0.00000 -0.00058 0.00033 -0.00025 1.22463 D58 -2.05243 0.00000 -0.00041 0.00013 -0.00027 -2.05270 D59 -0.20789 0.00000 -0.00016 0.00002 -0.00014 -0.20803 D60 -2.55982 -0.00000 -0.00017 0.00004 -0.00013 -2.55995 D61 2.32193 0.00000 0.00021 -0.00010 0.00011 2.32204 D62 -0.03000 0.00000 0.00020 -0.00008 0.00012 -0.02988 D63 3.13355 -0.00000 0.00002 -0.00007 -0.00006 3.13350 D64 -0.21056 0.00000 -0.00001 0.00004 0.00003 -0.21053 D65 -0.02280 -0.00000 -0.00003 -0.00004 -0.00007 -0.02287 D66 2.91628 -0.00000 -0.00005 0.00006 0.00001 2.91628 D67 -2.83441 0.00000 -0.00035 0.00020 -0.00015 -2.83456 D68 0.50666 -0.00000 -0.00056 0.00019 -0.00037 0.50630 D69 0.50561 -0.00000 -0.00033 0.00009 -0.00024 0.50537 D70 -2.43651 -0.00001 -0.00054 0.00008 -0.00046 -2.43696 D71 -0.26992 0.00000 0.00052 -0.00018 0.00033 -0.26959 D72 2.65725 0.00001 0.00074 -0.00018 0.00057 2.65782 D73 2.74900 -0.00000 -0.00011 -0.00010 -0.00021 2.74879 D74 -0.25138 -0.00000 -0.00030 0.00011 -0.00019 -0.25157 D75 -0.11571 -0.00000 -0.00067 -0.00013 -0.00080 -0.11651 D76 3.01227 0.00000 -0.00060 -0.00009 -0.00069 3.01158 D77 1.20456 -0.00001 -0.00047 -0.00019 -0.00066 1.20390 D78 -1.95065 -0.00001 -0.00040 -0.00015 -0.00055 -1.95120 D79 -2.73253 -0.00000 -0.00048 -0.00018 -0.00066 -2.73319 D80 0.39545 -0.00000 -0.00040 -0.00014 -0.00054 0.39490 D81 0.00929 -0.00000 -0.00004 -0.00006 -0.00010 0.00918 D82 -3.13962 -0.00000 0.00004 -0.00005 -0.00001 -3.13962 D83 -3.12822 -0.00000 -0.00015 -0.00006 -0.00020 -3.12843 D84 0.00606 -0.00000 -0.00006 -0.00004 -0.00011 0.00595 D85 -3.02619 -0.00001 -0.00097 -0.00034 -0.00131 -3.02750 D86 0.11633 -0.00000 -0.00100 -0.00026 -0.00126 0.11507 D87 0.12302 -0.00001 -0.00106 -0.00035 -0.00141 0.12161 D88 -3.01764 -0.00001 -0.00108 -0.00027 -0.00136 -3.01900 D89 -3.13387 -0.00000 -0.00010 0.00005 -0.00004 -3.13391 D90 0.01585 -0.00000 -0.00015 0.00000 -0.00015 0.01570 D91 0.00680 -0.00000 -0.00007 -0.00002 -0.00009 0.00671 D92 -3.12666 -0.00000 -0.00012 -0.00007 -0.00020 -3.12686 D93 3.13535 0.00000 0.00008 -0.00005 0.00003 3.13538 D94 -0.00494 0.00000 0.00005 -0.00003 0.00002 -0.00492 D95 -0.00533 0.00000 0.00005 0.00002 0.00007 -0.00526 D96 3.13756 0.00000 0.00003 0.00004 0.00007 3.13763 D97 -0.00352 0.00000 0.00004 0.00002 0.00006 -0.00346 D98 -3.14111 -0.00000 0.00001 -0.00003 -0.00002 -3.14112 D99 3.13007 0.00000 0.00009 0.00007 0.00016 3.13023 D100 -0.00752 0.00000 0.00007 0.00002 0.00009 -0.00743 D101 -0.00131 -0.00000 0.00001 -0.00002 -0.00001 -0.00132 D102 -3.14073 -0.00000 0.00000 -0.00004 -0.00004 -3.14078 D103 3.13630 0.00000 0.00004 0.00003 0.00007 3.13637 D104 -0.00312 -0.00000 0.00003 0.00000 0.00003 -0.00309 D105 0.00275 0.00000 -0.00003 0.00002 -0.00001 0.00274 D106 -3.14012 -0.00000 -0.00002 -0.00001 -0.00003 -3.14015 D107 -3.14101 0.00000 -0.00002 0.00004 0.00003 -3.14099 D108 -0.00070 0.00000 -0.00001 0.00001 0.00001 -0.00069 D109 0.00061 -0.00000 -0.00000 -0.00002 -0.00002 0.00059 D110 3.14089 -0.00000 0.00002 -0.00004 -0.00002 3.14087 D111 -3.13970 0.00000 -0.00001 0.00001 -0.00000 -3.13970 D112 0.00058 0.00000 0.00001 -0.00001 -0.00000 0.00058 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006357 0.000006 NO RMS Displacement 0.001256 0.000004 NO Predicted change in Energy=-6.676930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631373 5.305362 7.292660 2 9 0 -1.107453 7.933154 3.830768 3 9 0 3.898606 9.618292 3.891618 4 8 0 3.107593 5.623738 4.902675 5 1 0 3.249191 5.387520 3.964307 6 7 0 5.260722 7.455649 0.954207 7 7 0 4.344334 6.053517 2.457835 8 7 0 4.951269 7.083997 3.084864 9 7 0 2.052459 7.542084 8.479906 10 7 0 -0.385439 9.409112 15.450982 11 6 0 4.553330 6.322221 1.181621 12 6 0 5.489237 7.909191 2.175124 13 6 0 4.938346 7.166167 4.537445 14 6 0 3.536994 6.924316 5.064067 15 6 0 2.420252 8.007077 4.927035 16 6 0 1.063990 7.515160 4.591313 17 6 0 0.121881 8.368605 4.146819 18 6 0 0.354376 9.799057 4.247661 19 6 0 1.643395 10.184648 4.198924 20 6 0 2.665413 9.345417 4.366256 21 6 0 3.072945 7.576041 6.296837 22 6 0 2.290183 6.918215 7.363835 23 6 0 0.995882 5.527002 8.869052 24 6 0 1.318739 6.766271 9.350643 25 6 0 0.952034 7.318248 10.668559 26 6 0 0.326027 6.525697 11.640088 27 6 0 -0.021575 7.058615 12.871057 28 6 0 0.260086 8.402192 13.146923 29 6 0 0.889785 9.203364 12.188298 30 6 0 1.231586 8.659714 10.959072 31 6 0 -0.097636 8.959882 14.423158 32 1 0 4.182459 5.678793 0.396997 33 1 0 6.022070 8.809276 2.445581 34 1 0 0.830810 6.465299 4.718943 35 1 0 -0.476730 10.437917 4.541247 36 1 0 3.702508 8.367660 6.690929 37 1 0 0.425045 4.741901 9.342859 38 1 0 0.112613 5.481104 11.441490 39 1 0 -0.505309 6.441825 13.619887 40 1 0 1.106143 10.242595 12.409029 41 1 0 1.718929 9.270661 10.208721 42 1 0 5.328782 8.138803 4.825737 43 1 0 5.579758 6.380645 4.945972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137233 0.000000 3 F 5.942121 5.282426 0.000000 4 O 2.827122 4.924327 4.195759 0.000000 5 H 3.701623 5.047617 4.280941 0.977948 0.000000 6 N 7.613927 7.004018 3.893683 4.856157 4.169427 7 N 5.594231 5.927897 3.868078 2.773351 1.977966 8 N 5.647194 6.163242 2.860350 2.972529 2.559009 9 N 2.567058 5.634932 5.363887 4.194036 5.144409 10 N 9.352354 11.735806 12.329465 11.738702 12.701474 11 C 6.849571 6.454266 4.317039 4.052687 3.212131 12 C 6.917529 6.801327 2.897842 4.281945 3.818090 13 C 4.689336 6.135092 2.740633 2.421598 2.518992 14 C 3.349482 4.910160 2.960221 1.379107 1.911556 15 C 3.676653 3.694858 2.419428 2.480591 2.911368 16 C 3.535875 2.338442 3.598304 2.801916 3.113694 17 C 4.643096 1.341927 3.986289 4.125541 4.324378 18 C 5.576382 2.406728 3.566652 5.044059 5.284118 19 C 5.777438 3.573784 2.345459 4.841595 5.064195 20 C 5.094618 4.063958 1.349262 3.786048 4.020860 21 C 2.868061 4.866698 3.261531 2.399244 3.203339 22 C 1.743672 5.005656 4.683346 2.898471 3.849611 23 C 1.714055 5.966398 7.066776 4.494534 5.399387 24 C 2.543087 6.141421 6.677626 4.928469 5.885594 25 C 3.988723 7.167635 7.739472 6.384608 7.345178 26 C 4.700349 8.063578 9.075586 7.344616 8.292041 27 C 6.076566 9.147174 10.126702 8.680189 9.634348 28 C 6.763371 9.427667 10.018903 9.154001 10.116493 29 C 6.301718 8.686237 8.835161 8.415028 9.368110 30 C 4.985387 7.537354 7.614511 7.029687 7.981523 31 C 8.196889 10.689838 11.283474 10.585034 11.547752 32 H 7.361905 6.697469 5.273765 4.632439 3.698855 33 H 7.419556 7.315493 2.693442 4.967810 4.658734 34 H 2.934344 2.588497 4.476294 2.434281 2.753116 35 H 6.193342 2.678886 4.498596 6.012845 6.302527 36 H 3.745577 5.612935 3.072243 3.328796 4.064628 37 H 2.444593 6.551015 8.096966 5.262028 6.109128 38 H 4.421573 8.088523 9.404820 7.193494 8.108954 39 H 6.774272 9.920357 11.141079 9.471648 10.413359 40 H 7.129472 9.155331 8.985204 9.037975 9.973852 41 H 4.922873 7.103214 6.691609 6.586544 7.510872 42 H 5.271141 6.515933 2.259838 3.356360 3.554760 43 H 4.717300 6.955052 3.797405 2.585804 2.716893 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184853 1.350342 0.000000 9 N 8.181477 6.613158 6.141614 0.000000 10 N 15.679657 14.228585 13.667754 7.617417 0.000000 11 C 1.355279 1.320834 2.088298 7.810722 15.412170 12 C 1.322330 2.198694 1.340888 7.190027 14.594862 13 C 3.609338 2.432204 1.454961 4.900271 12.348230 14 C 4.488263 2.864006 2.437810 3.775372 11.377508 15 C 4.914845 3.689910 3.263696 3.601997 10.981397 16 C 5.553795 4.177174 4.191208 4.012350 11.118468 17 C 6.118329 5.103078 5.108909 4.815175 11.363281 18 C 6.356935 5.757804 5.463979 5.088154 11.234492 19 C 5.573211 5.233805 4.668747 5.047503 11.459775 20 C 4.684968 4.159021 3.461376 4.533194 11.497083 21 C 5.774474 4.321162 3.753262 2.410049 9.955850 22 C 7.084932 5.388513 5.041672 1.300515 8.874992 23 C 9.195288 7.252107 7.178172 2.308320 7.765348 24 C 9.301323 7.561286 7.249566 1.377829 6.863160 25 C 10.627903 8.973474 8.576782 2.459927 5.388146 26 C 11.806950 10.034117 9.741480 3.741706 4.831478 27 C 13.041151 11.336074 10.977222 4.880325 3.509023 28 C 13.212291 11.681351 11.179887 5.072814 2.596012 29 C 12.180493 10.795247 10.191167 4.226563 3.509079 30 C 10.852697 9.420854 8.849976 2.840632 4.832559 31 C 14.573516 13.089958 12.552582 6.477292 1.158042 32 H 2.151825 2.100875 3.128944 8.564004 16.167975 33 H 2.153173 3.226323 2.128822 7.333257 14.510563 34 H 5.897300 4.198455 4.475621 4.098381 11.194729 35 H 7.394534 6.841507 6.544692 5.504151 10.958517 36 H 6.014131 4.866856 4.026277 2.569957 9.722883 37 H 10.055729 8.030238 8.070602 3.351744 7.729742 38 H 11.848416 9.946918 9.788517 4.096538 5.635009 39 H 13.953294 12.176256 11.881639 5.845695 3.488850 40 H 12.499622 11.272112 10.568907 4.860688 3.488981 41 H 10.073957 8.793123 8.122738 2.467392 5.650560 42 H 3.931930 3.305226 2.070211 4.944019 12.131028 43 H 4.146276 2.797161 2.086487 5.126350 12.454333 11 12 13 14 15 11 C 0.000000 12 C 2.093189 0.000000 13 C 3.481671 2.536952 0.000000 14 C 4.058182 3.623151 1.516447 0.000000 15 C 4.627837 4.123259 2.683227 1.561493 0.000000 16 C 5.022409 5.057276 3.890416 2.586183 1.481263 17 C 5.711201 5.736476 4.979637 3.819727 2.453967 18 C 6.254614 5.850965 5.294229 4.365742 2.817904 19 C 5.700016 4.905505 4.481354 3.868327 2.423937 20 C 4.779732 3.851985 3.153516 2.666144 1.471643 21 C 5.470743 4.789361 2.596763 1.469628 1.577389 22 C 6.610356 6.175654 3.881073 2.616010 2.672178 23 C 8.507902 8.406768 6.082163 4.784104 4.870227 24 C 8.797310 8.377792 6.035590 4.829117 4.724536 25 C 10.196244 9.647480 7.314669 6.184459 5.966176 26 C 11.282332 10.870066 8.493011 7.328933 7.186470 27 C 12.574376 12.062153 9.698530 8.580825 8.364783 28 C 12.881253 12.164187 9.876082 8.846175 8.508173 29 C 11.952802 11.094751 8.892501 7.934510 7.516607 30 C 10.587558 9.790231 7.563600 6.563352 6.182583 31 C 14.280302 13.503016 11.238588 10.244347 9.870357 32 H 1.080361 3.137527 4.463962 4.873345 5.389575 33 H 3.152814 1.080376 2.872309 4.072486 4.446822 34 H 5.137146 5.500616 4.170853 2.766449 2.224120 35 H 7.316251 6.898243 6.326722 5.359916 3.801357 36 H 5.938029 4.878021 2.758329 2.181128 2.210322 37 H 9.281484 9.330284 7.024170 5.723218 5.843093 38 H 11.211260 10.984955 8.590284 7.381109 7.358252 39 H 13.428126 13.002706 10.613614 9.474971 9.304547 40 H 12.381725 11.374933 9.279657 8.418342 7.918628 41 H 9.910381 8.978169 6.852512 5.939542 5.475830 42 H 4.144982 2.665374 1.087002 2.177679 2.913273 43 H 3.902218 3.165793 1.093319 2.117170 3.553605 16 17 18 19 20 16 C 0.000000 17 C 1.346667 0.000000 18 C 2.416161 1.452728 0.000000 19 C 2.759683 2.369754 1.346337 0.000000 20 C 2.442345 2.733473 2.358123 1.332978 0.000000 21 C 2.635985 3.736243 4.065899 3.640012 2.650268 22 C 3.089785 4.141782 4.664455 4.593973 3.875254 23 C 4.717676 5.580150 6.326077 6.627446 6.135374 24 C 4.824620 5.574920 6.014002 6.191197 5.771451 25 C 6.081467 6.657741 6.909381 7.109882 6.838430 26 C 7.156037 7.719266 8.084780 8.396089 8.144458 27 C 8.363077 8.823208 9.056177 9.367503 9.207661 28 C 8.638956 9.001228 9.008718 9.228076 9.152890 29 C 7.784251 8.121077 7.980930 8.084612 8.022306 30 C 6.471974 6.908182 6.863719 6.942234 6.781687 31 C 10.005088 10.295676 10.220043 10.443476 10.436684 32 H 5.539799 6.146913 6.816040 6.419052 5.612537 33 H 5.555309 6.156349 6.029089 4.913111 3.904303 34 H 1.082991 2.110090 3.400447 3.842430 3.432963 35 H 3.304365 2.189968 1.088610 2.162466 3.331252 36 H 3.478063 4.392424 4.385024 3.708299 2.726844 37 H 5.538629 6.343795 7.179197 7.587354 7.139902 38 H 7.208844 7.845380 8.393709 8.770484 8.456279 39 H 9.226586 9.687356 9.992432 10.362442 10.203628 40 H 8.279938 8.529052 8.207912 8.227869 8.241508 41 H 5.921656 6.333319 6.138033 6.079370 5.919107 42 H 4.316520 5.256002 5.275920 4.261509 2.959827 43 H 4.669590 5.863365 6.283135 5.524805 4.197541 21 22 23 24 25 21 C 0.000000 22 C 1.477814 0.000000 23 C 3.889607 2.424122 0.000000 24 C 3.613682 2.216799 1.368194 0.000000 25 C 4.865869 3.587740 2.539431 1.475146 0.000000 26 C 6.099108 4.722110 3.020718 2.506973 1.401388 27 C 7.284515 5.974399 4.404214 3.778257 2.422049 28 C 7.451066 6.306155 5.206562 4.267168 2.792134 29 C 6.490276 5.518919 4.954219 3.765064 2.422219 30 C 5.128487 4.132696 3.773277 2.485913 1.400742 31 C 8.832027 7.726845 6.620313 5.705125 4.230104 32 H 6.295925 7.324868 9.052791 9.463153 10.891669 33 H 5.005035 6.456958 8.791864 8.600876 9.774753 34 H 2.958152 3.054563 4.258058 4.667045 6.011668 35 H 4.885961 5.292552 6.709364 6.311496 7.022653 36 H 1.085505 2.132687 4.487693 3.914189 4.948527 37 H 4.931731 3.483047 1.080153 2.212877 2.944955 38 H 6.294425 4.840906 2.720240 2.734600 2.162671 39 H 8.229059 6.868764 5.065659 4.653908 3.406215 40 H 6.952533 6.156902 5.897492 4.635056 3.406580 41 H 4.473023 3.735467 4.041348 2.677390 2.147440 42 H 2.751298 4.143050 6.476413 6.199925 7.346279 43 H 3.088352 4.117808 6.093536 6.140530 7.419092 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407516 1.400226 0.000000 29 C 2.790745 2.428309 1.399057 0.000000 30 C 2.416164 2.790989 2.407660 1.386860 0.000000 31 C 3.721589 2.455528 1.437970 2.455378 3.722476 32 H 11.916224 13.235558 13.614791 12.739666 11.364460 33 H 11.054348 12.177069 12.160794 11.018902 9.769884 34 H 6.939791 8.218002 8.666495 7.955611 6.626861 35 H 8.145147 9.000699 8.873823 7.865677 6.875232 36 H 6.267984 7.333238 7.316510 6.231443 4.940424 37 H 2.910153 4.244386 5.281652 5.311982 4.314152 38 H 1.084509 2.133122 3.385706 3.875169 3.404172 39 H 2.148897 1.084055 2.156980 3.409081 3.875020 40 H 3.874943 3.409244 2.155779 1.084220 2.150261 41 H 3.394675 3.874343 3.393449 2.147262 1.083414 42 H 8.606106 9.722156 9.746958 8.662869 7.394333 43 H 8.510812 9.728389 9.982042 9.078264 7.762610 31 32 33 34 35 31 C 0.000000 32 H 15.027240 0.000000 33 H 13.451239 4.169027 0.000000 34 H 10.062641 5.525519 6.132828 0.000000 35 H 9.999023 7.844240 7.019878 4.186039 0.000000 36 H 8.635924 6.861045 4.857816 3.969175 5.135476 37 H 6.623745 9.748044 9.769477 4.951298 7.504217 38 H 4.586551 11.772151 11.266090 6.832063 8.516494 39 H 2.674333 14.049989 13.155859 9.000698 9.919237 40 H 2.674163 13.212907 11.202278 8.572117 8.027803 41 H 4.599779 10.735009 8.887983 6.228682 6.188995 42 H 11.055798 5.194174 2.568136 4.800393 6.250666 43 H 11.344704 4.810220 3.513665 4.755125 7.301116 36 37 38 39 40 36 H 0.000000 37 H 5.560632 0.000000 38 H 6.617204 2.246839 0.000000 39 H 8.332168 4.695558 2.459720 0.000000 40 H 6.553866 6.334266 4.959337 4.302186 0.000000 41 H 4.138219 4.788896 4.296593 4.958387 2.482240 42 H 2.485173 7.482645 8.834024 10.688940 8.931010 43 H 3.243019 6.970593 8.537599 10.595687 9.519722 41 42 43 41 H 0.000000 42 H 6.579412 0.000000 43 H 7.138257 1.780046 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277206 0.0637685 0.0618787 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3420505512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000004 -0.000162 0.000087 Rot= 1.000000 0.000002 -0.000009 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1855 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2341 1820. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408531 A.U. after 7 cycles NFock= 7 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 -0.000000631 -0.000008860 -0.000002005 2 9 0.000016668 0.000013451 0.000004637 3 9 0.000013464 0.000005299 -0.000004106 4 8 -0.000002916 -0.000016067 -0.000006135 5 1 -0.000003193 0.000001997 0.000009246 6 7 0.000000979 0.000002677 0.000008037 7 7 -0.000013728 0.000023941 -0.000021652 8 7 0.000018808 0.000014488 0.000034358 9 7 0.000005259 0.000005444 -0.000004198 10 7 -0.000012517 0.000001922 0.000005000 11 6 0.000004403 -0.000028848 -0.000018239 12 6 -0.000013486 0.000008482 -0.000017120 13 6 0.000023499 -0.000000897 -0.000003651 14 6 -0.000026551 0.000020558 0.000014461 15 6 0.000022633 -0.000008434 -0.000029563 16 6 0.000002995 0.000010933 0.000004102 17 6 -0.000029746 -0.000019747 -0.000007752 18 6 0.000006363 0.000010049 0.000005119 19 6 0.000008597 0.000013471 -0.000000216 20 6 -0.000026234 -0.000016996 0.000015017 21 6 0.000009836 -0.000002496 0.000006363 22 6 -0.000002253 0.000012785 0.000001527 23 6 0.000000003 -0.000009232 -0.000010873 24 6 -0.000001977 -0.000002853 0.000002540 25 6 -0.000001856 -0.000009617 -0.000003914 26 6 -0.000005540 -0.000008533 0.000004675 27 6 -0.000003063 -0.000014358 -0.000001809 28 6 -0.000010833 0.000006939 0.000004819 29 6 0.000005378 0.000001954 -0.000011226 30 6 0.000006407 0.000017502 0.000013124 31 6 0.000025869 -0.000017509 -0.000009704 32 1 -0.000001460 0.000002408 0.000000140 33 1 -0.000001724 -0.000002143 0.000007174 34 1 0.000002580 0.000002436 -0.000000667 35 1 -0.000004090 -0.000002355 0.000001859 36 1 -0.000003010 -0.000004217 0.000002725 37 1 0.000001902 0.000001594 0.000000571 38 1 -0.000002629 0.000001505 0.000000514 39 1 -0.000000433 -0.000003726 -0.000002133 40 1 0.000000614 -0.000002412 0.000000972 41 1 -0.000001375 -0.000003497 0.000004124 42 1 0.000000933 -0.000001097 0.000003668 43 1 -0.000007942 0.000004060 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034358 RMS 0.000011114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021958 RMS 0.000005689 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= -6.57D-08 DEPred=-6.68D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.44D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00265 0.00792 0.01059 0.01158 Eigenvalues --- 0.01435 0.01444 0.01616 0.01708 0.01785 Eigenvalues --- 0.01788 0.01811 0.01863 0.02022 0.02055 Eigenvalues --- 0.02088 0.02107 0.02137 0.02151 0.02163 Eigenvalues --- 0.02182 0.02187 0.02206 0.02208 0.02213 Eigenvalues --- 0.02331 0.02377 0.02425 0.02501 0.02516 Eigenvalues --- 0.02543 0.02644 0.02927 0.03431 0.03554 Eigenvalues --- 0.04657 0.05133 0.05741 0.05916 0.06824 Eigenvalues --- 0.08291 0.09075 0.09187 0.11041 0.12668 Eigenvalues --- 0.12796 0.15504 0.15816 0.15981 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16054 0.16263 Eigenvalues --- 0.16381 0.17641 0.17866 0.20373 0.21059 Eigenvalues --- 0.21991 0.22418 0.22849 0.23324 0.23484 Eigenvalues --- 0.23665 0.24162 0.24377 0.24594 0.24697 Eigenvalues --- 0.24998 0.25097 0.25994 0.26214 0.26772 Eigenvalues --- 0.29606 0.30313 0.30491 0.31183 0.32689 Eigenvalues --- 0.33424 0.33648 0.34296 0.34568 0.34971 Eigenvalues --- 0.35022 0.35139 0.35235 0.35299 0.35410 Eigenvalues --- 0.35436 0.35509 0.35592 0.35672 0.35743 Eigenvalues --- 0.35940 0.35980 0.36732 0.40050 0.41894 Eigenvalues --- 0.42494 0.43238 0.45029 0.45731 0.46480 Eigenvalues --- 0.46974 0.47790 0.48244 0.48675 0.49985 Eigenvalues --- 0.50887 0.51608 0.51826 0.52664 0.54484 Eigenvalues --- 0.55220 0.56777 0.58043 0.60218 0.61006 Eigenvalues --- 0.63891 0.65735 1.30464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.52331204D-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: 1.23840 0.20772 -0.76858 0.32246 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067477 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29506 0.00001 -0.00004 0.00003 -0.00001 3.29505 R2 3.23910 -0.00001 0.00002 -0.00002 -0.00000 3.23909 R3 2.53587 -0.00002 -0.00001 -0.00002 -0.00003 2.53585 R4 2.54973 0.00001 0.00003 0.00001 0.00003 2.54977 R5 1.84805 -0.00001 0.00006 -0.00004 0.00002 1.84808 R6 2.60613 0.00002 -0.00005 0.00005 -0.00000 2.60613 R7 2.56111 0.00000 -0.00003 0.00001 -0.00002 2.56109 R8 2.49884 0.00001 -0.00004 0.00004 -0.00000 2.49884 R9 2.55178 0.00002 0.00003 0.00001 0.00004 2.55181 R10 2.49601 -0.00000 0.00000 0.00000 0.00001 2.49602 R11 2.53391 0.00000 0.00003 -0.00001 0.00002 2.53393 R12 2.74948 0.00000 -0.00002 0.00001 -0.00001 2.74947 R13 2.45762 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60372 0.00001 0.00001 -0.00001 -0.00000 2.60372 R15 2.18838 0.00001 -0.00001 0.00001 -0.00000 2.18838 R16 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86567 0.00001 0.00002 0.00000 0.00002 2.86569 R19 2.05414 -0.00000 -0.00001 0.00001 0.00000 2.05414 R20 2.06607 -0.00001 0.00001 -0.00001 -0.00001 2.06607 R21 2.95079 -0.00001 0.00005 -0.00007 -0.00001 2.95078 R22 2.77720 -0.00001 -0.00000 -0.00001 -0.00002 2.77718 R23 2.79918 -0.00000 -0.00000 0.00001 0.00000 2.79919 R24 2.78100 -0.00001 -0.00001 -0.00003 -0.00004 2.78096 R25 2.98083 0.00001 0.00003 0.00001 0.00004 2.98087 R26 2.54483 0.00000 0.00001 -0.00000 0.00001 2.54484 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74526 0.00001 -0.00002 0.00003 0.00001 2.74527 R29 2.54421 0.00001 -0.00000 0.00000 0.00000 2.54421 R30 2.05717 0.00000 0.00001 -0.00000 0.00001 2.05718 R31 2.51896 0.00000 0.00000 -0.00000 0.00000 2.51897 R32 2.79266 -0.00001 0.00001 -0.00003 -0.00002 2.79264 R33 2.05131 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58551 0.00001 -0.00000 0.00002 0.00001 2.58552 R35 2.04119 -0.00000 0.00001 -0.00001 -0.00000 2.04119 R36 2.78762 0.00000 -0.00000 0.00001 0.00001 2.78763 R37 2.64824 0.00001 -0.00000 0.00001 0.00001 2.64825 R38 2.64702 0.00002 0.00001 0.00002 0.00003 2.64705 R39 2.61856 -0.00001 -0.00002 0.00000 -0.00002 2.61854 R40 2.04943 -0.00000 0.00001 -0.00001 -0.00000 2.04943 R41 2.64604 0.00001 0.00001 0.00001 0.00002 2.64606 R42 2.04857 -0.00000 0.00001 -0.00000 0.00000 2.04857 R43 2.64383 0.00001 -0.00000 0.00001 0.00001 2.64384 R44 2.71737 -0.00001 -0.00001 -0.00001 -0.00002 2.71735 R45 2.62079 -0.00001 -0.00001 -0.00001 -0.00002 2.62077 R46 2.04888 0.00000 0.00001 -0.00000 0.00001 2.04889 R47 2.04735 -0.00000 -0.00000 -0.00001 -0.00001 2.04735 A1 1.55373 -0.00000 0.00004 -0.00006 -0.00001 1.55372 A2 1.87025 0.00000 -0.00002 0.00008 0.00006 1.87031 A3 1.79478 0.00001 0.00007 -0.00001 0.00006 1.79484 A4 1.79496 0.00002 -0.00002 0.00010 0.00009 1.79505 A5 1.91232 -0.00002 0.00002 -0.00010 -0.00007 1.91224 A6 2.09751 0.00000 -0.00005 0.00004 -0.00001 2.09750 A7 2.27334 0.00002 0.00003 0.00006 0.00009 2.27342 A8 1.94934 -0.00001 0.00003 -0.00005 -0.00002 1.94932 A9 1.99858 -0.00002 -0.00002 -0.00007 -0.00009 1.99849 A10 2.15963 0.00001 0.00003 0.00002 0.00005 2.15968 A11 2.12498 0.00001 -0.00001 0.00004 0.00003 2.12501 A12 1.92412 0.00001 -0.00006 0.00006 0.00001 1.92413 A13 2.21695 0.00000 0.00000 0.00001 0.00002 2.21696 A14 2.14211 -0.00001 0.00005 -0.00008 -0.00003 2.14208 A15 1.92400 -0.00000 -0.00001 -0.00001 -0.00002 1.92398 A16 1.88823 0.00000 -0.00000 0.00004 0.00004 1.88827 A17 1.90420 0.00000 -0.00001 0.00001 -0.00000 1.90420 A18 1.96333 0.00000 0.00001 -0.00001 -0.00000 1.96333 A19 1.87317 -0.00000 0.00001 -0.00003 -0.00002 1.87315 A20 1.91034 -0.00000 0.00001 -0.00000 0.00000 1.91035 A21 1.97958 0.00001 0.00001 0.00002 0.00003 1.97961 A22 2.00532 -0.00000 -0.00005 0.00006 0.00001 2.00533 A23 2.00211 -0.00000 0.00003 -0.00006 -0.00002 2.00208 A24 2.11745 -0.00001 0.00002 -0.00006 -0.00004 2.11741 A25 2.10874 -0.00000 -0.00002 0.00001 -0.00001 2.10873 A26 2.03134 -0.00000 -0.00004 0.00007 0.00003 2.03137 A27 2.14707 0.00001 0.00004 0.00000 0.00004 2.14711 A28 1.94785 -0.00000 0.00001 -0.00002 -0.00001 1.94784 A29 2.07708 -0.00000 -0.00001 -0.00000 -0.00001 2.07707 A30 2.10654 0.00000 -0.00000 -0.00004 -0.00004 2.10651 A31 2.10006 0.00001 -0.00003 0.00002 -0.00002 2.10004 A32 2.08560 -0.00001 0.00003 -0.00002 0.00001 2.08561 A33 2.09743 -0.00000 0.00000 0.00001 0.00001 2.09744 A34 2.10945 0.00001 0.00002 0.00000 0.00003 2.10947 A35 2.07428 -0.00000 -0.00004 0.00001 -0.00004 2.07425 A36 2.08192 -0.00001 0.00004 -0.00004 0.00000 2.08192 A37 2.01831 0.00000 0.00003 -0.00002 0.00001 2.01832 A38 2.06507 -0.00001 -0.00002 -0.00002 -0.00004 2.06503 A39 2.18052 0.00001 0.00002 0.00001 0.00003 2.18055 A40 2.15222 -0.00001 -0.00003 -0.00001 -0.00003 2.15219 A41 2.06034 -0.00000 0.00003 -0.00003 -0.00000 2.06034 A42 2.12854 -0.00001 -0.00004 0.00003 -0.00001 2.12853 A43 2.08595 0.00001 0.00001 0.00000 0.00001 2.08597 A44 2.18401 -0.00001 -0.00001 -0.00004 -0.00005 2.18396 A45 2.03175 0.00001 0.00002 0.00003 0.00005 2.03180 A46 2.12876 0.00000 0.00005 -0.00001 0.00004 2.12880 A47 1.93475 0.00000 0.00001 0.00001 0.00002 1.93477 A48 1.94947 0.00000 -0.00004 0.00002 -0.00003 1.94945 A49 1.99290 0.00001 -0.00004 0.00006 0.00002 1.99293 A50 2.19247 -0.00001 0.00003 -0.00006 -0.00003 2.19244 A51 2.09774 0.00001 0.00001 -0.00000 0.00001 2.09775 A52 1.93195 0.00000 -0.00004 0.00005 0.00000 1.93196 A53 2.10060 0.00000 0.00002 -0.00002 0.00000 2.10061 A54 2.25062 -0.00000 0.00002 -0.00003 -0.00001 2.25062 A55 1.99679 0.00000 0.00001 -0.00000 0.00000 1.99679 A56 2.07864 -0.00000 0.00000 -0.00001 -0.00001 2.07863 A57 2.20774 -0.00000 -0.00001 0.00001 0.00000 2.20774 A58 2.11624 -0.00000 0.00001 -0.00001 0.00000 2.11624 A59 2.08752 0.00000 -0.00000 0.00000 -0.00000 2.08752 A60 2.07943 0.00000 -0.00000 0.00000 -0.00000 2.07943 A61 2.10646 -0.00000 0.00000 -0.00000 -0.00000 2.10646 A62 2.10097 0.00000 -0.00001 0.00002 0.00000 2.10098 A63 2.07573 -0.00000 0.00001 -0.00001 -0.00000 2.07572 A64 2.08701 -0.00000 0.00001 -0.00001 0.00000 2.08701 A65 2.10222 -0.00000 0.00001 -0.00001 0.00001 2.10223 A66 2.09395 0.00000 -0.00003 0.00002 -0.00001 2.09394 A67 2.10021 0.00001 -0.00003 0.00002 -0.00000 2.10020 A68 2.09088 -0.00000 0.00001 -0.00001 -0.00000 2.09088 A69 2.09209 -0.00000 0.00002 -0.00001 0.00001 2.09210 A70 2.08721 -0.00000 0.00003 -0.00002 0.00001 2.08721 A71 2.09348 0.00000 -0.00003 0.00002 -0.00001 2.09347 A72 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A73 2.10604 -0.00000 -0.00001 0.00001 -0.00000 2.10604 A74 2.07851 0.00000 -0.00001 0.00001 -0.00001 2.07850 A75 2.09864 -0.00000 0.00003 -0.00001 0.00001 2.09865 A76 3.14175 -0.00000 -0.00008 0.00002 -0.00006 3.14170 A77 3.14185 -0.00002 0.00002 -0.00071 -0.00069 3.14116 D1 0.00849 0.00000 0.00006 -0.00005 0.00001 0.00850 D2 3.13729 0.00000 0.00008 -0.00005 0.00003 3.13731 D3 -0.00957 -0.00000 -0.00006 0.00007 0.00002 -0.00956 D4 3.12843 0.00000 0.00005 0.00004 0.00009 3.12852 D5 -0.89891 -0.00000 0.00031 -0.00004 0.00027 -0.89864 D6 1.64314 -0.00000 0.00029 -0.00004 0.00026 1.64340 D7 2.86243 0.00000 0.00029 -0.00001 0.00028 2.86270 D8 -0.00675 0.00000 -0.00007 0.00028 0.00021 -0.00654 D9 3.13469 -0.00000 -0.00001 -0.00001 -0.00003 3.13466 D10 0.00541 0.00000 0.00011 -0.00020 -0.00009 0.00532 D11 -3.13156 -0.00000 0.00003 -0.00010 -0.00008 -3.13163 D12 -0.00148 0.00001 0.00007 0.00009 0.00016 -0.00132 D13 3.13352 0.00001 -0.00011 0.00018 0.00006 3.13359 D14 0.00519 -0.00001 0.00000 -0.00023 -0.00023 0.00496 D15 -3.13625 -0.00000 -0.00005 0.00005 -0.00000 -3.13625 D16 -0.00265 -0.00001 -0.00012 0.00008 -0.00004 -0.00269 D17 3.13455 -0.00000 -0.00004 -0.00002 -0.00006 3.13450 D18 -3.13678 -0.00001 0.00009 -0.00002 0.00007 -3.13671 D19 0.00042 -0.00000 0.00017 -0.00011 0.00005 0.00048 D20 -0.82615 0.00000 -0.00023 -0.00006 -0.00029 -0.82644 D21 -2.97962 0.00000 -0.00024 -0.00007 -0.00031 -2.97992 D22 1.22665 -0.00000 -0.00024 -0.00010 -0.00033 1.22632 D23 2.30731 0.00000 -0.00046 0.00005 -0.00041 2.30689 D24 0.15384 -0.00000 -0.00046 0.00004 -0.00043 0.15341 D25 -1.92308 -0.00000 -0.00046 0.00001 -0.00046 -1.92353 D26 -0.00485 -0.00000 -0.00004 0.00001 -0.00003 -0.00488 D27 -3.13441 -0.00000 -0.00006 0.00001 -0.00005 -3.13446 D28 -0.00285 0.00000 -0.00000 0.00004 0.00004 -0.00280 D29 -3.13780 0.00000 -0.00001 0.00002 0.00001 -3.13779 D30 1.20890 0.00000 -0.00012 -0.00002 -0.00014 1.20876 D31 -1.29027 0.00000 -0.00008 -0.00007 -0.00015 -1.29042 D32 -2.59434 -0.00000 -0.00008 -0.00008 -0.00015 -2.59449 D33 -2.96519 0.00000 -0.00013 0.00002 -0.00010 -2.96529 D34 0.81883 0.00000 -0.00008 -0.00003 -0.00011 0.81872 D35 -0.48524 -0.00000 -0.00008 -0.00004 -0.00012 -0.48535 D36 -0.86298 0.00000 -0.00011 -0.00000 -0.00011 -0.86309 D37 2.92104 0.00000 -0.00006 -0.00006 -0.00012 2.92092 D38 1.61698 -0.00000 -0.00006 -0.00007 -0.00013 1.61685 D39 -0.04062 -0.00000 0.00006 -0.00004 0.00001 -0.04061 D40 -2.55997 -0.00001 0.00002 -0.00013 -0.00010 -2.56007 D41 2.44982 0.00000 0.00003 -0.00000 0.00003 2.44985 D42 -0.06952 -0.00000 0.00000 -0.00009 -0.00009 -0.06961 D43 0.07529 -0.00000 0.00015 -0.00012 0.00003 0.07533 D44 2.67015 -0.00000 0.00006 -0.00009 -0.00002 2.67012 D45 -2.39676 -0.00000 0.00011 -0.00008 0.00003 -2.39673 D46 0.19809 -0.00000 0.00002 -0.00005 -0.00003 0.19807 D47 -2.86733 -0.00001 -0.00005 -0.00011 -0.00016 -2.86749 D48 0.28894 -0.00001 -0.00003 -0.00009 -0.00012 0.28882 D49 -0.27922 0.00000 -0.00001 -0.00003 -0.00004 -0.27926 D50 2.87705 0.00000 0.00001 -0.00002 -0.00000 2.87705 D51 2.30262 0.00000 -0.00001 -0.00014 -0.00016 2.30247 D52 -0.82429 0.00000 0.00001 -0.00012 -0.00012 -0.82441 D53 0.05787 0.00000 0.00012 0.00009 0.00022 0.05809 D54 3.06372 0.00000 0.00008 0.00016 0.00024 3.06396 D55 -2.48743 -0.00000 0.00011 -0.00001 0.00010 -2.48733 D56 0.51842 0.00000 0.00006 0.00006 0.00012 0.51854 D57 1.22463 0.00000 0.00012 0.00008 0.00020 1.22484 D58 -2.05270 0.00000 0.00007 0.00015 0.00023 -2.05247 D59 -0.20803 0.00000 -0.00003 0.00014 0.00012 -0.20791 D60 -2.55995 0.00000 -0.00003 0.00012 0.00009 -2.55986 D61 2.32204 0.00000 -0.00003 0.00003 0.00000 2.32204 D62 -0.02988 -0.00000 -0.00003 0.00000 -0.00003 -0.02991 D63 3.13350 0.00000 -0.00007 0.00013 0.00006 3.13355 D64 -0.21053 -0.00000 0.00005 -0.00004 0.00001 -0.21052 D65 -0.02287 0.00000 -0.00009 0.00011 0.00002 -0.02286 D66 2.91628 -0.00000 0.00003 -0.00005 -0.00003 2.91626 D67 -2.83456 0.00000 -0.00001 -0.00007 -0.00007 -2.83463 D68 0.50630 -0.00000 -0.00016 0.00006 -0.00010 0.50619 D69 0.50537 0.00000 -0.00013 0.00009 -0.00004 0.50533 D70 -2.43696 -0.00000 -0.00028 0.00022 -0.00007 -2.43703 D71 -0.26959 -0.00000 0.00020 -0.00008 0.00011 -0.26947 D72 2.65782 -0.00000 0.00036 -0.00022 0.00014 2.65795 D73 2.74879 0.00000 -0.00020 0.00007 -0.00014 2.74866 D74 -0.25157 -0.00000 -0.00016 0.00000 -0.00016 -0.25173 D75 -0.11651 0.00000 -0.00040 0.00006 -0.00034 -0.11685 D76 3.01158 0.00000 -0.00038 0.00006 -0.00032 3.01126 D77 1.20390 -0.00000 -0.00035 0.00000 -0.00035 1.20354 D78 -1.95120 -0.00000 -0.00034 0.00001 -0.00033 -1.95153 D79 -2.73319 0.00000 -0.00033 0.00003 -0.00031 -2.73349 D80 0.39490 -0.00000 -0.00031 0.00003 -0.00028 0.39462 D81 0.00918 0.00000 0.00005 -0.00008 -0.00004 0.00915 D82 -3.13962 0.00000 0.00006 -0.00006 -0.00000 -3.13963 D83 -3.12843 -0.00000 -0.00007 -0.00005 -0.00012 -3.12855 D84 0.00595 -0.00000 -0.00006 -0.00003 -0.00008 0.00587 D85 -3.02750 -0.00001 -0.00057 -0.00023 -0.00081 -3.02831 D86 0.11507 -0.00001 -0.00053 -0.00027 -0.00080 0.11427 D87 0.12161 -0.00001 -0.00059 -0.00026 -0.00084 0.12077 D88 -3.01900 -0.00001 -0.00055 -0.00029 -0.00084 -3.01984 D89 -3.13391 -0.00000 -0.00001 -0.00003 -0.00003 -3.13394 D90 0.01570 -0.00000 -0.00006 -0.00004 -0.00009 0.01561 D91 0.00671 -0.00000 -0.00005 0.00001 -0.00004 0.00668 D92 -3.12686 -0.00000 -0.00010 0.00000 -0.00010 -3.12696 D93 3.13538 0.00000 -0.00000 0.00002 0.00002 3.13540 D94 -0.00492 0.00000 -0.00000 0.00002 0.00002 -0.00491 D95 -0.00526 0.00000 0.00004 -0.00001 0.00003 -0.00524 D96 3.13763 0.00000 0.00004 -0.00002 0.00002 3.13765 D97 -0.00346 -0.00000 0.00003 -0.00001 0.00002 -0.00344 D98 -3.14112 -0.00000 -0.00001 -0.00000 -0.00001 -3.14113 D99 3.13023 0.00000 0.00008 0.00000 0.00008 3.13031 D100 -0.00743 0.00000 0.00004 0.00001 0.00006 -0.00738 D101 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00130 D102 -3.14078 0.00000 -0.00001 0.00003 0.00002 -3.14075 D103 3.13637 0.00000 0.00004 -0.00000 0.00004 3.13641 D104 -0.00309 0.00000 0.00002 0.00002 0.00005 -0.00304 D105 0.00274 -0.00000 -0.00001 -0.00001 -0.00002 0.00272 D106 -3.14015 -0.00000 -0.00002 0.00001 -0.00001 -3.14016 D107 -3.14099 -0.00000 0.00000 -0.00003 -0.00003 -3.14102 D108 -0.00069 -0.00000 -0.00001 -0.00002 -0.00002 -0.00071 D109 0.00059 0.00000 -0.00001 0.00001 0.00000 0.00059 D110 3.14087 0.00000 -0.00001 0.00002 0.00001 3.14088 D111 -3.13970 -0.00000 0.00000 -0.00001 -0.00001 -3.13971 D112 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003572 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-3.108520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631198 5.305676 7.292451 2 9 0 -1.107592 7.932861 3.830576 3 9 0 3.898237 9.618509 3.891293 4 8 0 3.107769 5.623936 4.902864 5 1 0 3.249672 5.387470 3.964592 6 7 0 5.260565 7.455269 0.954213 7 7 0 4.345002 6.053105 2.458214 8 7 0 4.951387 7.084081 3.085003 9 7 0 2.052433 7.542273 8.479904 10 7 0 -0.385444 9.408788 15.451127 11 6 0 4.553941 6.321431 1.181906 12 6 0 5.488849 7.909312 2.174983 13 6 0 4.938334 7.166625 4.537556 14 6 0 3.536971 6.924598 5.064106 15 6 0 2.420101 8.007184 4.926838 16 6 0 1.063909 7.515079 4.591097 17 6 0 0.121699 8.368414 4.146595 18 6 0 0.354017 9.798902 4.247438 19 6 0 1.642987 10.184666 4.198759 20 6 0 2.665086 9.345517 4.366023 21 6 0 3.072743 7.576388 6.296764 22 6 0 2.290057 6.918499 7.363761 23 6 0 0.995806 5.527183 8.868900 24 6 0 1.318714 6.766407 9.350591 25 6 0 0.952094 7.318272 10.668581 26 6 0 0.325222 6.525913 11.639714 27 6 0 -0.022250 7.058719 12.870756 28 6 0 0.260394 8.402000 13.147109 29 6 0 0.890930 9.202980 12.188870 30 6 0 1.232605 8.659450 10.959568 31 6 0 -0.097169 8.959556 14.423436 32 1 0 4.183434 5.677551 0.397477 33 1 0 6.021151 8.809790 2.445170 34 1 0 0.830858 6.465195 4.718750 35 1 0 -0.477215 10.437632 4.540960 36 1 0 3.702134 8.368142 6.690855 37 1 0 0.425042 4.742025 9.342697 38 1 0 0.110972 5.481567 11.440721 39 1 0 -0.506661 6.442085 13.619280 40 1 0 1.108033 10.241979 12.409978 41 1 0 1.720595 9.270240 10.209516 42 1 0 5.328542 8.139406 4.825671 43 1 0 5.579849 6.381324 4.946333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136891 0.000000 3 F 5.942043 5.282369 0.000000 4 O 2.826955 4.924450 4.195800 0.000000 5 H 3.701459 5.048042 4.281086 0.977961 0.000000 6 N 7.613561 7.003926 3.893839 4.855940 4.169156 7 N 5.594035 5.928545 3.868517 2.773309 1.977875 8 N 5.647034 6.163403 2.860516 2.972469 2.558905 9 N 2.567071 5.635119 5.364057 4.193921 5.144377 10 N 9.352345 11.736143 12.329788 11.738547 12.701400 11 C 6.849302 6.454852 4.317574 4.052584 3.211967 12 C 6.917287 6.801072 2.897778 4.281801 3.817891 13 C 4.689320 6.135157 2.740656 2.421633 2.518979 14 C 3.349388 4.910210 2.960264 1.379107 1.911605 15 C 3.676498 3.694852 2.419424 2.480591 2.911530 16 C 3.535617 2.338450 3.598272 2.801961 3.113967 17 C 4.642775 1.341912 3.986247 4.125618 4.324739 18 C 5.576053 2.406695 3.566635 5.044113 5.284463 19 C 5.777163 3.573775 2.345469 4.841654 5.064520 20 C 5.094430 4.063914 1.349280 3.786071 4.021072 21 C 2.868027 4.866657 3.261593 2.399219 3.203387 22 C 1.743668 5.005631 4.683411 2.898372 3.849580 23 C 1.714053 5.966261 7.066798 4.494350 5.399229 24 C 2.543093 6.141509 6.677752 4.928309 5.885496 25 C 3.988732 7.167868 7.739670 6.384450 7.345089 26 C 4.700345 8.063193 9.075716 7.344472 8.291922 27 C 6.076557 9.146964 10.126871 8.680031 9.634226 28 C 6.763383 9.428110 10.019178 9.153839 10.116412 29 C 6.301738 8.687253 8.835517 8.414857 9.368060 30 C 4.985421 7.538367 7.614848 7.029527 7.981485 31 C 8.196892 10.690357 11.283773 10.584861 11.547665 32 H 7.361580 6.698325 5.274394 4.632326 3.698697 33 H 7.419342 7.314871 2.692965 4.967668 4.658541 34 H 2.934103 2.588529 4.476259 2.434325 2.753345 35 H 6.192987 2.678786 4.498624 6.012883 6.302859 36 H 3.745583 5.612854 3.072365 3.328791 4.064682 37 H 2.444591 6.550869 8.096974 5.261835 6.108941 38 H 4.421558 8.087524 9.404868 7.193375 8.108811 39 H 6.774262 9.919791 11.141209 9.471503 10.413225 40 H 7.129508 9.156809 8.985653 9.037811 9.973837 41 H 4.922909 7.104794 6.692037 6.586376 7.510863 42 H 5.271184 6.515880 2.259774 3.356394 3.554758 43 H 4.717323 6.955146 3.797406 2.585867 2.716852 6 7 8 9 10 6 N 0.000000 7 N 2.250853 0.000000 8 N 2.184865 1.350362 0.000000 9 N 8.181425 6.613188 6.141567 0.000000 10 N 15.679737 14.228615 13.667737 7.617418 0.000000 11 C 1.355268 1.320839 2.088391 7.810811 15.412331 12 C 1.322327 2.198661 1.340898 7.189972 14.594921 13 C 3.609362 2.432207 1.454955 4.900168 12.348114 14 C 4.488163 2.864103 2.437798 3.775322 11.377466 15 C 4.914732 3.690227 3.263723 3.602166 10.981631 16 C 5.553595 4.177574 4.191249 4.012573 11.118768 17 C 6.118258 5.103683 5.109049 4.815373 11.363627 18 C 6.357056 5.758497 5.464185 5.088296 11.234839 19 C 5.573469 5.234519 4.669004 5.047583 11.460030 20 C 4.685083 4.159547 3.461543 4.533327 11.497358 21 C 5.774433 4.321284 3.753275 2.410042 9.955858 22 C 7.084797 5.388515 5.041614 1.300513 8.874983 23 C 9.194996 7.251937 7.178023 2.308325 7.765335 24 C 9.301176 7.561222 7.249471 1.377827 6.863153 25 C 10.627824 8.973438 8.576704 2.459924 5.388136 26 C 11.806830 10.034048 9.741459 3.741743 4.831447 27 C 13.041065 11.336013 10.977189 4.880339 3.508995 28 C 13.212294 11.681344 11.179817 5.072803 2.596002 29 C 12.180547 10.795277 10.191047 4.226519 3.509103 30 C 10.852725 9.420884 8.849853 2.840586 4.832566 31 C 14.573543 13.089953 12.552505 6.477271 1.158042 32 H 2.151847 2.100900 3.129037 8.564111 16.168152 33 H 2.153178 3.226292 2.128815 7.333167 14.510622 34 H 5.896973 4.198697 4.475591 4.098612 11.195000 35 H 7.394685 6.842199 6.544909 5.504317 10.958954 36 H 6.014242 4.867025 4.026365 2.569878 9.722838 37 H 10.055379 8.030014 8.070425 3.351746 7.729714 38 H 11.848235 9.946814 9.788550 4.096610 5.634966 39 H 13.953184 12.176179 11.881643 5.845729 3.488794 40 H 12.499753 11.272189 10.568768 4.860636 3.489021 41 H 10.074033 8.793188 8.122561 2.467294 5.650582 42 H 3.932029 3.305277 2.070238 4.943974 12.131004 43 H 4.146362 2.797018 2.086476 5.126071 12.453953 11 12 13 14 15 11 C 0.000000 12 C 2.093233 0.000000 13 C 3.481737 2.537006 0.000000 14 C 4.058265 3.623054 1.516459 0.000000 15 C 4.628126 4.123045 2.683203 1.561485 0.000000 16 C 5.022718 5.056987 3.890431 2.586203 1.481265 17 C 5.711767 5.736229 4.979671 3.819754 2.453960 18 C 6.255370 5.850822 5.294243 4.365750 2.817896 19 C 5.700846 4.905462 4.481369 3.868340 2.423930 20 C 4.780321 3.851880 3.153514 2.666150 1.471620 21 C 5.470889 4.789309 2.596757 1.469620 1.577410 22 C 6.610370 6.175548 3.881027 2.615960 2.672217 23 C 8.507703 8.406574 6.082091 4.784009 4.870202 24 C 8.797278 8.377685 6.035489 4.829041 4.724635 25 C 10.196273 9.647418 7.314545 6.184392 5.966344 26 C 11.282270 10.870049 8.493054 7.328908 7.186472 27 C 12.574352 12.062142 9.698519 8.580782 8.364837 28 C 12.881358 12.164170 9.875914 8.846107 8.508412 29 C 11.953001 11.094700 8.892178 7.934407 7.517008 30 C 10.587741 9.790160 7.563279 6.563252 6.182995 31 C 14.280428 13.503007 11.238395 10.244270 9.870614 32 H 1.080363 3.137578 4.464019 4.873445 5.389958 33 H 3.152852 1.080374 2.872380 4.072337 4.446394 34 H 5.137244 5.500283 4.170875 2.766473 2.224123 35 H 7.317027 6.898128 6.326743 5.359924 3.801371 36 H 5.938276 4.878112 2.758357 2.181149 2.210352 37 H 9.281209 9.330057 7.024092 5.723117 5.843059 38 H 11.211094 10.984963 8.590491 7.381126 7.358090 39 H 13.428049 13.002723 10.613700 9.474955 9.304516 40 H 12.382026 11.374884 9.279226 8.418230 7.919168 41 H 9.910654 8.978061 6.852020 5.939403 5.476432 42 H 4.145125 2.665481 1.087004 2.177691 2.913202 43 H 3.902177 3.165976 1.093315 2.117160 3.553563 16 17 18 19 20 16 C 0.000000 17 C 1.346671 0.000000 18 C 2.416174 1.452734 0.000000 19 C 2.759703 2.369770 1.346339 0.000000 20 C 2.442321 2.733441 2.358106 1.332980 0.000000 21 C 2.635996 3.736201 4.065805 3.639909 2.650238 22 C 3.089825 4.141762 4.664380 4.593886 3.875242 23 C 4.717623 5.580038 6.325929 6.627308 6.135313 24 C 4.824751 5.575020 6.014053 6.191205 5.771520 25 C 6.081698 6.657977 6.909580 7.110003 6.838589 26 C 7.155914 7.719007 8.084493 8.395879 8.144428 27 C 8.363060 8.823096 9.056036 9.367395 9.207698 28 C 8.639306 9.001646 9.009120 9.228349 9.153154 29 C 7.784928 8.121971 7.981838 8.085244 8.022773 30 C 6.472671 6.909083 6.864616 6.942855 6.782147 31 C 10.005474 10.296155 10.220518 10.443804 10.436981 32 H 5.540252 6.147709 6.817050 6.420102 5.613263 33 H 5.554775 6.155745 6.028509 4.912604 3.903825 34 H 1.082989 2.110098 3.400458 3.842449 3.432939 35 H 3.304375 2.189951 1.088613 2.162487 3.331272 36 H 3.478065 4.392355 4.384889 3.708152 2.726825 37 H 5.538563 6.343674 7.179046 7.587215 7.139833 38 H 7.208371 7.844634 8.392960 8.769962 8.456061 39 H 9.226381 9.686968 9.992017 10.362148 10.203561 40 H 8.280872 8.530335 8.209258 8.228826 8.242164 41 H 5.922708 6.334728 6.139494 6.080411 5.919809 42 H 4.316469 5.255931 5.275811 4.261387 2.959726 43 H 4.669616 5.863405 6.283122 5.524777 4.197505 21 22 23 24 25 21 C 0.000000 22 C 1.477803 0.000000 23 C 3.889575 2.424105 0.000000 24 C 3.613662 2.216784 1.368200 0.000000 25 C 4.865857 3.587728 2.539442 1.475148 0.000000 26 C 6.099138 4.722125 3.020688 2.506979 1.401392 27 C 7.284528 5.974397 4.404191 3.778253 2.422043 28 C 7.451052 6.306141 5.206580 4.267172 2.792135 29 C 6.490226 5.518885 4.954260 3.765065 2.422219 30 C 5.128438 4.132667 3.773336 2.485927 1.400756 31 C 8.832004 7.726821 6.620321 5.705119 4.230095 32 H 6.296094 7.324885 9.052546 9.463111 10.891699 33 H 5.004914 6.456825 8.791695 8.600765 9.774684 34 H 2.958197 3.054641 4.258029 4.667192 6.011898 35 H 4.885874 5.292476 6.709200 6.311562 7.022896 36 H 1.085503 2.132658 4.487665 3.914134 4.948459 37 H 4.931698 3.483031 1.080152 2.212879 2.944962 38 H 6.294495 4.840949 2.720162 2.734611 2.162677 39 H 8.229096 6.868778 5.065626 4.653910 3.406214 40 H 6.952471 6.156867 5.897554 4.635066 3.406588 41 H 4.472927 3.735411 4.041417 2.677394 2.147443 42 H 2.751314 4.143055 6.476419 6.199899 7.346234 43 H 3.088272 4.117676 6.093401 6.140281 7.418768 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407518 1.400236 0.000000 29 C 2.790750 2.428316 1.399059 0.000000 30 C 2.416179 2.790993 2.407657 1.386850 0.000000 31 C 3.721578 2.455526 1.437960 2.455377 3.722465 32 H 11.916099 13.235486 13.614918 12.739945 11.364721 33 H 11.054381 12.177101 12.160761 11.018777 9.769736 34 H 6.939675 8.217984 8.666826 7.956241 6.627515 35 H 8.144800 9.000531 8.874326 7.866811 6.876333 36 H 6.268057 7.333267 7.316415 6.231211 4.940176 37 H 2.910070 4.244331 5.281673 5.312050 4.314237 38 H 1.084509 2.133110 3.385707 3.875175 3.404190 39 H 2.148892 1.084057 2.156985 3.409087 3.875025 40 H 3.874951 3.409252 2.155778 1.084224 2.150258 41 H 3.394681 3.874343 3.393447 2.147257 1.083410 42 H 8.606262 9.722255 9.746867 8.662580 7.394040 43 H 8.510779 9.728251 9.981607 9.077558 7.761919 31 32 33 34 35 31 C 0.000000 32 H 15.027396 0.000000 33 H 13.451212 4.169074 0.000000 34 H 10.063001 5.525718 6.132328 0.000000 35 H 9.999624 7.845284 7.019328 4.186039 0.000000 36 H 8.635813 6.861308 4.857853 3.969211 5.135348 37 H 6.623758 9.747701 9.769290 4.951251 7.504045 38 H 4.586536 11.771856 11.266198 6.831592 8.515589 39 H 2.674324 14.049825 13.155952 9.000495 9.918728 40 H 2.674161 13.213337 11.202111 8.572976 8.029492 41 H 4.599773 10.735413 8.887737 6.229640 6.190776 42 H 11.055680 5.194315 2.568250 4.800373 6.250577 43 H 11.344219 4.810131 3.513973 4.755182 7.301095 36 37 38 39 40 36 H 0.000000 37 H 5.560604 0.000000 38 H 6.617401 2.246612 0.000000 39 H 8.332270 4.695469 2.459712 0.000000 40 H 6.553548 6.334365 4.959346 4.302191 0.000000 41 H 4.137783 4.789004 4.296603 4.958389 2.482245 42 H 2.485243 7.482649 8.834367 10.689155 8.930578 43 H 3.242934 6.970463 8.537873 10.595721 9.518813 41 42 43 41 H 0.000000 42 H 6.578894 0.000000 43 H 7.137281 1.780047 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277103 0.0637674 0.0618786 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3363909429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000129 -0.000141 0.000077 Rot= 1.000000 0.000003 -0.000004 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 918 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2536 895. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408533 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002012 -0.000010167 0.000007147 2 9 0.000007799 0.000006072 0.000000094 3 9 0.000002051 0.000003825 -0.000000514 4 8 0.000001243 -0.000016327 -0.000014518 5 1 -0.000002886 0.000009622 0.000017476 6 7 0.000033747 0.000008978 -0.000010375 7 7 -0.000001941 -0.000011286 -0.000002361 8 7 0.000000058 0.000004250 -0.000015396 9 7 0.000001012 0.000003002 -0.000005717 10 7 0.000011470 -0.000002612 0.000014766 11 6 -0.000017554 0.000009386 0.000025614 12 6 -0.000017962 0.000008022 -0.000010959 13 6 0.000014239 -0.000006528 0.000000556 14 6 -0.000018692 0.000023591 0.000005263 15 6 0.000016094 -0.000019198 -0.000023348 16 6 -0.000000862 0.000015289 0.000003016 17 6 -0.000018229 -0.000013491 -0.000001001 18 6 0.000005342 0.000008853 0.000006947 19 6 0.000006087 0.000010573 -0.000006861 20 6 -0.000010464 -0.000005839 0.000011968 21 6 0.000010644 -0.000001521 0.000007815 22 6 -0.000001733 0.000013248 -0.000004566 23 6 -0.000001075 -0.000003467 -0.000008862 24 6 -0.000003110 -0.000006953 0.000007643 25 6 0.000001117 -0.000003716 -0.000002190 26 6 -0.000004383 -0.000007752 -0.000004727 27 6 -0.000002443 -0.000005660 0.000009261 28 6 0.000011709 -0.000005016 0.000004775 29 6 0.000004551 0.000005853 -0.000000357 30 6 0.000002446 0.000002287 0.000004199 31 6 -0.000022671 -0.000006153 -0.000022826 32 1 0.000000799 0.000003697 0.000002701 33 1 -0.000000771 -0.000000350 0.000004107 34 1 0.000002369 0.000001129 -0.000001692 35 1 -0.000000829 -0.000001385 0.000002587 36 1 -0.000000797 -0.000003181 0.000000178 37 1 0.000001473 0.000000852 -0.000000320 38 1 -0.000002819 0.000001935 0.000000790 39 1 0.000000803 -0.000003490 -0.000002836 40 1 0.000001102 -0.000004634 0.000000439 41 1 -0.000001105 -0.000001932 0.000002958 42 1 -0.000000119 -0.000002999 0.000000677 43 1 -0.000003699 0.000003190 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033747 RMS 0.000009207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025673 RMS 0.000004471 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= -2.41D-08 DEPred=-3.11D-08 R= 7.76D-01 Trust test= 7.76D-01 RLast= 2.40D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00205 0.00696 0.01052 0.01152 Eigenvalues --- 0.01443 0.01480 0.01576 0.01710 0.01785 Eigenvalues --- 0.01788 0.01817 0.01870 0.02015 0.02084 Eigenvalues --- 0.02093 0.02111 0.02145 0.02150 0.02180 Eigenvalues --- 0.02182 0.02205 0.02207 0.02213 0.02329 Eigenvalues --- 0.02375 0.02439 0.02488 0.02508 0.02517 Eigenvalues --- 0.02611 0.02752 0.02916 0.03436 0.04540 Eigenvalues --- 0.04918 0.05687 0.05879 0.06033 0.06847 Eigenvalues --- 0.08346 0.09008 0.09220 0.11050 0.12606 Eigenvalues --- 0.12854 0.15409 0.15818 0.15982 0.15990 Eigenvalues --- 0.16000 0.16003 0.16007 0.16051 0.16171 Eigenvalues --- 0.16382 0.17434 0.17805 0.20409 0.21055 Eigenvalues --- 0.22010 0.22426 0.22840 0.23152 0.23500 Eigenvalues --- 0.23711 0.24067 0.24284 0.24586 0.24702 Eigenvalues --- 0.24997 0.25094 0.25967 0.26496 0.26845 Eigenvalues --- 0.29409 0.30192 0.30398 0.31275 0.33064 Eigenvalues --- 0.33383 0.34212 0.34327 0.34633 0.34961 Eigenvalues --- 0.35038 0.35178 0.35245 0.35293 0.35404 Eigenvalues --- 0.35438 0.35552 0.35571 0.35686 0.35803 Eigenvalues --- 0.35954 0.35985 0.38106 0.39870 0.41886 Eigenvalues --- 0.42499 0.44487 0.45371 0.45773 0.46488 Eigenvalues --- 0.47153 0.47966 0.48130 0.48547 0.50125 Eigenvalues --- 0.50780 0.51850 0.51929 0.52064 0.54743 Eigenvalues --- 0.55404 0.55615 0.57498 0.58547 0.61070 Eigenvalues --- 0.64271 0.68921 1.30410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.52382640D-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: 1.39506 -0.15512 -0.27880 0.03886 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058330 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00001 -0.00001 0.00002 0.00000 3.29506 R2 3.23909 -0.00000 0.00000 -0.00001 -0.00001 3.23909 R3 2.53585 -0.00001 -0.00001 -0.00001 -0.00002 2.53582 R4 2.54977 0.00000 0.00002 0.00000 0.00003 2.54980 R5 1.84808 -0.00002 0.00003 -0.00002 0.00001 1.84809 R6 2.60613 0.00001 -0.00002 0.00001 -0.00000 2.60613 R7 2.56109 0.00002 -0.00002 0.00002 -0.00000 2.56108 R8 2.49884 -0.00001 -0.00001 -0.00001 -0.00002 2.49882 R9 2.55181 -0.00001 0.00002 -0.00000 0.00002 2.55184 R10 2.49602 -0.00001 0.00001 -0.00001 -0.00000 2.49602 R11 2.53393 0.00000 0.00002 0.00000 0.00002 2.53395 R12 2.74947 0.00000 -0.00001 0.00000 -0.00001 2.74945 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60372 0.00001 -0.00000 0.00001 0.00001 2.60373 R15 2.18838 0.00001 -0.00000 0.00000 0.00000 2.18838 R16 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86569 0.00001 0.00001 0.00001 0.00002 2.86572 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06607 -0.00000 -0.00000 -0.00000 -0.00001 2.06606 R21 2.95078 -0.00001 0.00001 -0.00004 -0.00003 2.95075 R22 2.77718 -0.00000 -0.00001 -0.00000 -0.00001 2.77717 R23 2.79919 -0.00000 -0.00000 0.00001 0.00000 2.79919 R24 2.78096 -0.00000 -0.00003 0.00001 -0.00002 2.78094 R25 2.98087 0.00000 0.00002 0.00003 0.00005 2.98092 R26 2.54484 -0.00000 0.00001 -0.00000 0.00000 2.54484 R27 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04655 R28 2.74527 0.00001 -0.00000 0.00001 0.00001 2.74528 R29 2.54421 0.00000 0.00001 -0.00000 0.00000 2.54421 R30 2.05718 -0.00000 0.00000 -0.00000 0.00000 2.05718 R31 2.51897 0.00000 0.00001 -0.00000 0.00001 2.51897 R32 2.79264 0.00000 -0.00001 0.00000 -0.00001 2.79264 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58552 0.00000 0.00001 -0.00000 0.00000 2.58553 R35 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R36 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R37 2.64825 0.00000 0.00000 0.00000 0.00001 2.64825 R38 2.64705 0.00001 0.00002 0.00001 0.00002 2.64707 R39 2.61854 0.00000 -0.00002 0.00000 -0.00001 2.61852 R40 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64606 0.00000 0.00001 0.00000 0.00001 2.64608 R42 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04857 R43 2.64384 0.00000 0.00000 0.00000 0.00001 2.64384 R44 2.71735 -0.00001 -0.00001 -0.00000 -0.00002 2.71734 R45 2.62077 -0.00000 -0.00001 -0.00000 -0.00002 2.62075 R46 2.04889 -0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04735 -0.00000 -0.00000 -0.00000 -0.00001 2.04734 A1 1.55372 0.00000 0.00001 0.00000 0.00001 1.55373 A2 1.87031 -0.00001 0.00003 -0.00002 0.00001 1.87032 A3 1.79484 -0.00001 0.00005 -0.00002 0.00003 1.79487 A4 1.79505 -0.00001 0.00004 -0.00002 0.00001 1.79507 A5 1.91224 0.00001 -0.00003 0.00002 -0.00001 1.91223 A6 2.09750 -0.00001 -0.00003 -0.00001 -0.00004 2.09746 A7 2.27342 -0.00000 0.00005 -0.00000 0.00005 2.27347 A8 1.94932 0.00000 0.00000 0.00000 0.00001 1.94933 A9 1.99849 0.00002 -0.00004 0.00002 -0.00002 1.99847 A10 2.15968 -0.00001 0.00003 -0.00001 0.00002 2.15970 A11 2.12501 -0.00001 0.00001 -0.00001 -0.00000 2.12501 A12 1.92413 0.00000 -0.00001 0.00000 -0.00001 1.92412 A13 2.21696 0.00000 0.00001 0.00001 0.00002 2.21698 A14 2.14208 -0.00001 0.00000 -0.00001 -0.00001 2.14207 A15 1.92398 0.00000 -0.00002 -0.00001 -0.00002 1.92396 A16 1.88827 -0.00000 0.00002 0.00000 0.00002 1.88829 A17 1.90420 0.00000 -0.00001 0.00001 0.00000 1.90420 A18 1.96333 -0.00000 0.00000 0.00000 0.00001 1.96333 A19 1.87315 -0.00000 -0.00001 -0.00000 -0.00001 1.87314 A20 1.91035 0.00000 0.00001 -0.00000 0.00000 1.91035 A21 1.97961 0.00000 0.00002 -0.00002 0.00001 1.97962 A22 2.00533 -0.00000 -0.00002 0.00000 -0.00001 2.00532 A23 2.00208 -0.00000 0.00001 -0.00001 -0.00000 2.00208 A24 2.11741 -0.00000 -0.00003 0.00002 -0.00000 2.11741 A25 2.10873 -0.00000 -0.00000 -0.00001 -0.00001 2.10872 A26 2.03137 0.00000 0.00000 0.00003 0.00003 2.03140 A27 2.14711 0.00000 0.00001 0.00006 0.00007 2.14719 A28 1.94784 -0.00000 0.00000 -0.00002 -0.00001 1.94782 A29 2.07707 0.00000 0.00000 -0.00003 -0.00003 2.07704 A30 2.10651 0.00000 -0.00001 -0.00003 -0.00005 2.10646 A31 2.10004 0.00001 -0.00002 0.00001 -0.00001 2.10003 A32 2.08561 -0.00001 0.00001 -0.00002 -0.00000 2.08560 A33 2.09744 -0.00000 0.00001 0.00000 0.00001 2.09745 A34 2.10947 0.00000 0.00001 0.00002 0.00003 2.10950 A35 2.07425 0.00000 -0.00003 0.00001 -0.00002 2.07422 A36 2.08192 -0.00001 0.00002 -0.00002 -0.00000 2.08192 A37 2.01832 0.00000 0.00002 -0.00000 0.00002 2.01834 A38 2.06503 -0.00000 -0.00002 -0.00001 -0.00003 2.06500 A39 2.18055 0.00000 0.00002 0.00001 0.00003 2.18058 A40 2.15219 -0.00001 -0.00003 0.00000 -0.00003 2.15216 A41 2.06034 0.00000 -0.00001 0.00002 0.00001 2.06035 A42 2.12853 -0.00001 -0.00001 -0.00001 -0.00003 2.12850 A43 2.08597 0.00001 0.00002 -0.00000 0.00002 2.08598 A44 2.18396 0.00000 -0.00002 0.00001 -0.00001 2.18395 A45 2.03180 0.00000 0.00002 0.00001 0.00003 2.03183 A46 2.12880 -0.00000 0.00004 -0.00002 0.00001 2.12882 A47 1.93477 0.00000 0.00001 0.00001 0.00002 1.93479 A48 1.94945 -0.00000 -0.00002 0.00000 -0.00002 1.94943 A49 1.99293 -0.00000 -0.00000 -0.00001 -0.00001 1.99292 A50 2.19244 0.00000 -0.00000 0.00000 0.00000 2.19244 A51 2.09775 0.00000 0.00000 0.00000 0.00001 2.09776 A52 1.93196 0.00000 -0.00001 0.00000 -0.00001 1.93195 A53 2.10061 0.00000 0.00000 0.00001 0.00001 2.10062 A54 2.25062 -0.00000 0.00001 -0.00001 -0.00000 2.25061 A55 1.99679 -0.00000 0.00000 -0.00000 -0.00000 1.99679 A56 2.07863 0.00000 -0.00000 0.00000 0.00000 2.07863 A57 2.20774 -0.00000 -0.00000 0.00000 -0.00000 2.20774 A58 2.11624 -0.00000 0.00000 -0.00000 0.00000 2.11624 A59 2.08752 0.00000 -0.00000 0.00000 0.00000 2.08752 A60 2.07943 0.00000 -0.00000 -0.00000 -0.00000 2.07943 A61 2.10646 -0.00000 0.00000 -0.00000 -0.00000 2.10646 A62 2.10098 0.00000 -0.00000 0.00001 0.00001 2.10098 A63 2.07572 -0.00000 0.00000 -0.00001 -0.00001 2.07572 A64 2.08701 -0.00000 0.00000 -0.00000 0.00000 2.08701 A65 2.10223 -0.00000 0.00001 -0.00000 0.00000 2.10223 A66 2.09394 0.00000 -0.00001 0.00001 -0.00000 2.09394 A67 2.10020 0.00000 -0.00001 0.00001 -0.00000 2.10020 A68 2.09088 -0.00000 0.00000 -0.00001 -0.00001 2.09088 A69 2.09210 -0.00000 0.00001 -0.00000 0.00001 2.09210 A70 2.08721 -0.00000 0.00001 -0.00001 0.00000 2.08721 A71 2.09347 0.00000 -0.00001 0.00001 -0.00000 2.09347 A72 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A73 2.10604 0.00000 -0.00000 0.00000 -0.00000 2.10604 A74 2.07850 0.00000 -0.00001 0.00000 -0.00001 2.07849 A75 2.09865 -0.00000 0.00001 -0.00001 0.00001 2.09866 A76 3.14170 0.00000 -0.00005 0.00002 -0.00003 3.14166 A77 3.14116 0.00003 -0.00011 0.00063 0.00052 3.14168 D1 0.00850 0.00000 -0.00002 0.00011 0.00008 0.00858 D2 3.13731 0.00000 0.00001 0.00006 0.00007 3.13738 D3 -0.00956 -0.00000 0.00004 -0.00011 -0.00007 -0.00963 D4 3.12852 0.00000 0.00008 -0.00002 0.00006 3.12858 D5 -0.89864 -0.00000 0.00025 -0.00007 0.00018 -0.89847 D6 1.64340 -0.00000 0.00021 -0.00005 0.00017 1.64356 D7 2.86270 0.00000 0.00022 -0.00002 0.00020 2.86290 D8 -0.00654 -0.00001 0.00009 -0.00021 -0.00012 -0.00666 D9 3.13466 -0.00000 0.00002 -0.00007 -0.00005 3.13461 D10 0.00532 0.00001 -0.00010 0.00030 0.00019 0.00551 D11 -3.13163 0.00000 -0.00002 0.00001 -0.00001 -3.13164 D12 -0.00132 0.00000 -0.00003 0.00015 0.00013 -0.00119 D13 3.13359 0.00000 -0.00009 0.00014 0.00006 3.13364 D14 0.00496 0.00001 -0.00004 0.00004 -0.00000 0.00496 D15 -3.13625 -0.00000 0.00003 -0.00010 -0.00007 -3.13632 D16 -0.00269 -0.00001 0.00009 -0.00030 -0.00021 -0.00290 D17 3.13450 0.00000 0.00000 -0.00003 -0.00002 3.13448 D18 -3.13671 -0.00001 0.00016 -0.00029 -0.00013 -3.13684 D19 0.00048 0.00000 0.00007 -0.00002 0.00006 0.00054 D20 -0.82644 -0.00000 -0.00026 0.00008 -0.00018 -0.82663 D21 -2.97992 -0.00000 -0.00027 0.00008 -0.00019 -2.98012 D22 1.22632 -0.00000 -0.00029 0.00008 -0.00021 1.22611 D23 2.30689 0.00000 -0.00034 0.00007 -0.00027 2.30662 D24 0.15341 0.00000 -0.00035 0.00007 -0.00028 0.15313 D25 -1.92353 0.00000 -0.00037 0.00007 -0.00030 -1.92383 D26 -0.00488 -0.00000 0.00000 -0.00008 -0.00007 -0.00496 D27 -3.13446 -0.00000 -0.00002 -0.00003 -0.00006 -3.13452 D28 -0.00280 -0.00000 0.00002 -0.00001 0.00002 -0.00279 D29 -3.13779 0.00000 -0.00001 0.00002 0.00002 -3.13777 D30 1.20876 0.00000 -0.00013 0.00012 -0.00001 1.20874 D31 -1.29042 0.00000 -0.00009 0.00010 0.00000 -1.29042 D32 -2.59449 -0.00000 -0.00009 0.00006 -0.00003 -2.59452 D33 -2.96529 0.00000 -0.00011 0.00011 0.00000 -2.96529 D34 0.81872 0.00000 -0.00007 0.00009 0.00002 0.81874 D35 -0.48535 -0.00000 -0.00007 0.00006 -0.00001 -0.48536 D36 -0.86309 0.00000 -0.00011 0.00011 0.00000 -0.86308 D37 2.92092 0.00000 -0.00007 0.00009 0.00002 2.92094 D38 1.61685 -0.00000 -0.00007 0.00006 -0.00001 1.61684 D39 -0.04061 0.00000 0.00002 0.00005 0.00007 -0.04054 D40 -2.56007 -0.00000 -0.00001 -0.00008 -0.00009 -2.56016 D41 2.44985 0.00000 -0.00000 0.00006 0.00006 2.44991 D42 -0.06961 -0.00000 -0.00003 -0.00007 -0.00010 -0.06971 D43 0.07533 -0.00000 0.00007 -0.00006 0.00002 0.07534 D44 2.67012 -0.00000 0.00002 -0.00001 0.00001 2.67013 D45 -2.39673 -0.00000 0.00003 -0.00000 0.00003 -2.39671 D46 0.19807 0.00000 -0.00003 0.00004 0.00002 0.19808 D47 -2.86749 -0.00000 -0.00003 -0.00017 -0.00020 -2.86769 D48 0.28882 -0.00000 -0.00001 -0.00017 -0.00018 0.28864 D49 -0.27926 0.00000 -0.00001 -0.00003 -0.00004 -0.27930 D50 2.87705 0.00000 0.00001 -0.00003 -0.00002 2.87703 D51 2.30247 -0.00000 -0.00002 -0.00017 -0.00019 2.30227 D52 -0.82441 -0.00000 0.00000 -0.00017 -0.00017 -0.82458 D53 0.05809 0.00000 0.00009 0.00013 0.00022 0.05831 D54 3.06396 0.00000 0.00008 0.00016 0.00024 3.06420 D55 -2.48733 -0.00000 0.00006 0.00000 0.00007 -2.48727 D56 0.51854 -0.00000 0.00006 0.00002 0.00008 0.51862 D57 1.22484 0.00000 0.00007 0.00014 0.00022 1.22506 D58 -2.05247 0.00000 0.00007 0.00017 0.00023 -2.05224 D59 -0.20791 0.00000 0.00003 0.00004 0.00007 -0.20784 D60 -2.55986 0.00000 0.00002 0.00005 0.00007 -2.55979 D61 2.32204 -0.00000 0.00002 -0.00011 -0.00009 2.32195 D62 -0.02991 -0.00000 0.00001 -0.00010 -0.00009 -0.03000 D63 3.13355 -0.00000 0.00001 -0.00002 -0.00001 3.13355 D64 -0.21052 -0.00000 0.00001 0.00000 0.00002 -0.21050 D65 -0.02286 -0.00000 -0.00001 -0.00002 -0.00003 -0.02289 D66 2.91626 0.00000 -0.00001 0.00000 -0.00000 2.91625 D67 -2.83463 0.00000 -0.00005 0.00006 0.00001 -2.83462 D68 0.50619 0.00000 -0.00011 0.00005 -0.00006 0.50613 D69 0.50533 0.00000 -0.00006 0.00004 -0.00002 0.50531 D70 -2.43703 -0.00000 -0.00011 0.00002 -0.00009 -2.43712 D71 -0.26947 -0.00000 0.00011 -0.00005 0.00006 -0.26942 D72 2.65795 -0.00000 0.00016 -0.00003 0.00013 2.65808 D73 2.74866 0.00000 -0.00012 0.00004 -0.00008 2.74858 D74 -0.25173 0.00000 -0.00011 0.00001 -0.00009 -0.25182 D75 -0.11685 0.00000 -0.00030 0.00013 -0.00017 -0.11702 D76 3.01126 0.00000 -0.00027 0.00008 -0.00018 3.01107 D77 1.20354 -0.00000 -0.00029 0.00010 -0.00019 1.20335 D78 -1.95153 -0.00000 -0.00025 0.00005 -0.00021 -1.95174 D79 -2.73349 0.00000 -0.00026 0.00009 -0.00017 -2.73366 D80 0.39462 -0.00000 -0.00023 0.00004 -0.00019 0.39443 D81 0.00915 0.00000 -0.00004 0.00009 0.00005 0.00920 D82 -3.13963 0.00000 -0.00001 0.00005 0.00005 -3.13958 D83 -3.12855 -0.00000 -0.00009 -0.00001 -0.00010 -3.12864 D84 0.00587 -0.00000 -0.00005 -0.00005 -0.00010 0.00577 D85 -3.02831 -0.00001 -0.00057 -0.00024 -0.00081 -3.02912 D86 0.11427 -0.00001 -0.00056 -0.00023 -0.00079 0.11347 D87 0.12077 -0.00000 -0.00061 -0.00020 -0.00081 0.11996 D88 -3.01984 -0.00000 -0.00060 -0.00019 -0.00079 -3.02063 D89 -3.13394 -0.00000 -0.00002 -0.00001 -0.00003 -3.13397 D90 0.01561 -0.00000 -0.00007 -0.00002 -0.00009 0.01552 D91 0.00668 -0.00000 -0.00003 -0.00001 -0.00004 0.00663 D92 -3.12696 -0.00000 -0.00008 -0.00003 -0.00011 -3.12707 D93 3.13540 0.00000 0.00001 0.00000 0.00002 3.13541 D94 -0.00491 0.00000 0.00001 0.00000 0.00001 -0.00489 D95 -0.00524 0.00000 0.00002 0.00001 0.00003 -0.00520 D96 3.13765 0.00000 0.00002 0.00001 0.00003 3.13768 D97 -0.00344 0.00000 0.00002 0.00001 0.00003 -0.00341 D98 -3.14113 -0.00000 -0.00001 -0.00001 -0.00001 -3.14114 D99 3.13031 0.00000 0.00006 0.00003 0.00009 3.13040 D100 -0.00738 0.00000 0.00004 0.00001 0.00005 -0.00733 D101 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D102 -3.14075 -0.00000 -0.00000 -0.00003 -0.00003 -3.14079 D103 3.13641 0.00000 0.00003 0.00001 0.00003 3.13644 D104 -0.00304 -0.00000 0.00002 -0.00001 0.00001 -0.00303 D105 0.00272 0.00000 -0.00001 0.00001 -0.00000 0.00272 D106 -3.14016 0.00000 -0.00001 0.00000 -0.00001 -3.14017 D107 -3.14102 0.00000 -0.00001 0.00003 0.00002 -3.14099 D108 -0.00071 0.00000 -0.00001 0.00002 0.00002 -0.00069 D109 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 D110 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13971 0.00000 -0.00000 -0.00000 -0.00000 -3.13971 D112 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003195 0.000006 NO RMS Displacement 0.000583 0.000004 NO Predicted change in Energy=-2.219197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631194 5.305792 7.292397 2 9 0 -1.107734 7.932414 3.830565 3 9 0 3.897834 9.618696 3.891019 4 8 0 3.107969 5.624011 4.902944 5 1 0 3.250101 5.387421 3.964733 6 7 0 5.260640 7.455164 0.954238 7 7 0 4.345426 6.052974 2.458403 8 7 0 4.951486 7.084231 3.085069 9 7 0 2.052436 7.542363 8.479883 10 7 0 -0.384837 9.408545 15.451397 11 6 0 4.554338 6.321151 1.182061 12 6 0 5.488613 7.909559 2.174926 13 6 0 4.938370 7.166910 4.537608 14 6 0 3.536999 6.924738 5.064105 15 6 0 2.420000 8.007149 4.926673 16 6 0 1.063864 7.514859 4.590972 17 6 0 0.121507 8.368086 4.146564 18 6 0 0.353638 9.798605 4.247461 19 6 0 1.642550 10.184567 4.198749 20 6 0 2.664758 9.345519 4.365877 21 6 0 3.072643 7.576557 6.296693 22 6 0 2.290018 6.918631 7.363709 23 6 0 0.995757 5.527283 8.868827 24 6 0 1.318703 6.766485 9.350556 25 6 0 0.952110 7.318319 10.668569 26 6 0 0.324357 6.526202 11.639335 27 6 0 -0.023046 7.058972 12.870405 28 6 0 0.260522 8.401983 13.147155 29 6 0 0.891918 9.202723 12.189277 30 6 0 1.233527 8.659234 10.959947 31 6 0 -0.097006 8.959501 14.423499 32 1 0 4.184106 5.677000 0.397726 33 1 0 6.020596 8.810259 2.444997 34 1 0 0.830973 6.464937 4.718598 35 1 0 -0.477708 10.437191 4.540981 36 1 0 3.701892 8.368427 6.690771 37 1 0 0.425046 4.742098 9.342641 38 1 0 0.109303 5.482085 11.440013 39 1 0 -0.508150 6.442531 13.618641 40 1 0 1.109724 10.241512 12.410693 41 1 0 1.722169 9.269834 10.210171 42 1 0 5.328442 8.139761 4.825669 43 1 0 5.579953 6.381721 4.946483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136648 0.000000 3 F 5.942068 5.282321 0.000000 4 O 2.826944 4.924517 4.195878 0.000000 5 H 3.701469 5.048338 4.281201 0.977966 0.000000 6 N 7.613470 7.004085 3.893944 4.855861 4.169041 7 N 5.594000 5.928919 3.868734 2.773282 1.977809 8 N 5.647016 6.163548 2.860638 2.972451 2.558845 9 N 2.567064 5.635155 5.364170 4.193890 5.144391 10 N 9.352339 11.736494 12.329954 11.738494 12.701404 11 C 6.849229 6.455215 4.317784 4.052525 3.211876 12 C 6.917210 6.800989 2.897707 4.281738 3.817791 13 C 4.689354 6.135249 2.740812 2.421648 2.518932 14 C 3.349383 4.910252 2.960362 1.379105 1.911616 15 C 3.676438 3.694854 2.419433 2.480566 2.911592 16 C 3.535469 2.338462 3.598257 2.801963 3.114129 17 C 4.642528 1.341900 3.986224 4.125653 4.324988 18 C 5.575764 2.406673 3.566615 5.044128 5.284692 19 C 5.776957 3.573767 2.345467 4.841695 5.064740 20 C 5.094327 4.063879 1.349294 3.786092 4.021204 21 C 2.868026 4.866618 3.261677 2.399211 3.203411 22 C 1.743669 5.005555 4.683481 2.898352 3.849597 23 C 1.714051 5.966021 7.066844 4.494332 5.399238 24 C 2.543087 6.141440 6.677841 4.928282 5.885508 25 C 3.988728 7.167871 7.739781 6.384421 7.345104 26 C 4.700329 8.062581 9.075773 7.344481 8.291943 27 C 6.076538 9.146484 10.126937 8.680023 9.634239 28 C 6.763381 9.428227 10.019305 9.153802 10.116424 29 C 6.301748 8.687943 8.835703 8.414791 9.368067 30 C 4.985442 7.539089 7.615041 7.029466 7.981501 31 C 8.196882 10.690497 11.283900 10.584815 11.547669 32 H 7.361498 6.698869 5.274659 4.632265 3.698616 33 H 7.419261 7.314609 2.692707 4.967603 4.658440 34 H 2.934010 2.588566 4.476239 2.434307 2.753458 35 H 6.192658 2.678718 4.498639 6.012886 6.303078 36 H 3.745595 5.612788 3.072487 3.328797 4.064701 37 H 2.444595 6.550612 8.097015 5.261821 6.108951 38 H 4.421533 8.086347 9.404883 7.193428 8.108846 39 H 6.774240 9.918956 11.141245 9.471518 10.413244 40 H 7.129530 9.157928 8.985894 9.037731 9.973848 41 H 4.922937 7.106083 6.692302 6.586283 7.510872 42 H 5.271221 6.515949 2.259969 3.356407 3.554728 43 H 4.717376 6.955219 3.797570 2.585870 2.716740 6 7 8 9 10 6 N 0.000000 7 N 2.250836 0.000000 8 N 2.184859 1.350374 0.000000 9 N 8.181412 6.613192 6.141530 0.000000 10 N 15.679755 14.228603 13.667656 7.617410 0.000000 11 C 1.355268 1.320838 2.088410 7.810831 15.412378 12 C 1.322318 2.198669 1.340907 7.189898 14.594830 13 C 3.609360 2.432186 1.454949 4.900114 12.347966 14 C 4.488128 2.864124 2.437784 3.775305 11.377431 15 C 4.914688 3.690314 3.263694 3.602281 10.981841 16 C 5.553586 4.177752 4.191275 4.012688 11.119066 17 C 6.118419 5.104031 5.109183 4.815388 11.363899 18 C 6.357334 5.758893 5.464356 5.088216 11.235020 19 C 5.573784 5.234922 4.669199 5.047510 11.460131 20 C 4.685224 4.159802 3.461649 4.533360 11.497511 21 C 5.774416 4.321313 3.753260 2.410044 9.955851 22 C 7.084756 5.388514 5.041586 1.300512 8.874977 23 C 9.194926 7.251908 7.178003 2.308331 7.765337 24 C 9.301145 7.561212 7.249441 1.377832 6.863147 25 C 10.627811 8.973434 8.576670 2.459931 5.388127 26 C 11.806826 10.034065 9.741519 3.741788 4.831425 27 C 13.041063 11.336020 10.977222 4.880366 3.508976 28 C 13.212299 11.681340 11.179766 5.072803 2.595994 29 C 12.180550 10.795256 10.190913 4.226488 3.509115 30 C 10.852725 9.420868 8.849721 2.840551 4.832565 31 C 14.573550 13.089943 12.552446 6.477264 1.158042 32 H 2.151859 2.100898 3.129055 8.564162 16.168262 33 H 2.153179 3.226298 2.128817 7.333055 14.510477 34 H 5.896855 4.198759 4.475552 4.098791 11.195356 35 H 7.394988 6.842596 6.545087 5.504235 10.959193 36 H 6.014279 4.867072 4.026379 2.569827 9.722745 37 H 10.055297 8.029976 8.070406 3.351751 7.729718 38 H 11.848240 9.946857 9.788702 4.096692 5.634932 39 H 13.953188 12.176200 11.881731 5.845773 3.488759 40 H 12.499767 11.272164 10.568576 4.860594 3.489044 41 H 10.074030 8.793155 8.122341 2.467211 5.650590 42 H 3.932079 3.305291 2.070248 4.943924 12.130848 43 H 4.146354 2.796903 2.086469 5.125952 12.453658 11 12 13 14 15 11 C 0.000000 12 C 2.093249 0.000000 13 C 3.481735 2.537038 0.000000 14 C 4.058271 3.622986 1.516472 0.000000 15 C 4.628186 4.122865 2.683200 1.561470 0.000000 16 C 5.022850 5.056824 3.890465 2.586213 1.481267 17 C 5.712111 5.736152 4.979750 3.819781 2.453960 18 C 6.255817 5.850800 5.294315 4.365754 2.817889 19 C 5.701307 4.905479 4.481463 3.868367 2.423933 20 C 4.780586 3.851806 3.153592 2.666178 1.471608 21 C 5.470916 4.789234 2.596753 1.469614 1.577437 22 C 6.610362 6.175469 3.881012 2.615946 2.672248 23 C 8.507649 8.406504 6.082108 4.784005 4.870193 24 C 8.797270 8.377615 6.035462 4.829031 4.724706 25 C 10.196285 9.647352 7.314498 6.184381 5.966453 26 C 11.282259 10.870063 8.493183 7.328953 7.186429 27 C 12.574347 12.062137 9.698598 8.580807 8.364831 28 C 12.881389 12.164096 9.875828 8.846087 8.508558 29 C 11.953057 11.094553 8.891927 7.934340 7.517304 30 C 10.587799 9.790014 7.563025 6.563187 6.183311 31 C 14.280461 13.502928 11.238293 10.244243 9.870765 32 H 1.080363 3.137594 4.464008 4.873469 5.390086 33 H 3.152869 1.080373 2.872425 4.072244 4.446121 34 H 5.137238 5.500074 4.170880 2.766473 2.224122 35 H 7.317487 6.898125 6.326820 5.359931 3.801391 36 H 5.938340 4.878092 2.758375 2.181162 2.210387 37 H 9.281139 9.329988 7.024113 5.723115 5.843045 38 H 11.211064 10.985056 8.590793 7.381230 7.357912 39 H 13.428031 13.002767 10.613881 9.475011 9.304429 40 H 12.382114 11.374691 9.278856 8.418135 7.919580 41 H 9.910736 8.977840 6.851585 5.939283 5.476924 42 H 4.145173 2.665537 1.087002 2.177705 2.913215 43 H 3.902105 3.166095 1.093311 2.117159 3.553549 16 17 18 19 20 16 C 0.000000 17 C 1.346674 0.000000 18 C 2.416178 1.452739 0.000000 19 C 2.759720 2.369789 1.346340 0.000000 20 C 2.442303 2.733423 2.358089 1.332983 0.000000 21 C 2.635998 3.736145 4.065690 3.639815 2.650216 22 C 3.089825 4.141664 4.664206 4.593749 3.875204 23 C 4.717536 5.579806 6.325625 6.627085 6.135230 24 C 4.824795 5.574938 6.013874 6.191064 5.771507 25 C 6.081801 6.657963 6.909459 7.109899 6.838613 26 C 7.155679 7.718504 8.083890 8.395451 8.144275 27 C 8.362908 8.822702 9.055531 9.367026 9.207583 28 C 8.639480 9.001728 9.009094 9.228303 9.153221 29 C 7.785416 8.122523 7.982309 8.085543 8.023026 30 C 6.473193 6.909671 6.865118 6.943180 6.782417 31 C 10.005659 10.296257 10.220515 10.443771 10.437054 32 H 5.540483 6.148207 6.817667 6.420704 5.613615 33 H 5.554500 6.155494 6.028276 4.912398 3.903580 34 H 1.082988 2.110104 3.400464 3.842465 3.432918 35 H 3.304386 2.189936 1.088615 2.162506 3.331291 36 H 3.478064 4.392283 4.384743 3.708022 2.726809 37 H 5.538471 6.343433 7.178734 7.586990 7.139746 38 H 7.207824 7.843695 8.391952 8.769270 8.455760 39 H 9.226046 9.686303 9.991242 10.361598 10.203348 40 H 8.281592 8.531244 8.210127 8.229409 8.242572 41 H 5.923572 6.335819 6.140553 6.081141 5.920302 42 H 4.316505 5.255996 5.275866 4.261463 2.959810 43 H 4.669631 5.863459 6.283160 5.524843 4.197566 21 22 23 24 25 21 C 0.000000 22 C 1.477799 0.000000 23 C 3.889583 2.424117 0.000000 24 C 3.613669 2.216791 1.368203 0.000000 25 C 4.865866 3.587736 2.539446 1.475151 0.000000 26 C 6.099193 4.722161 3.020651 2.506984 1.401396 27 C 7.284564 5.974418 4.404163 3.778250 2.422039 28 C 7.451053 6.306143 5.206588 4.267173 2.792134 29 C 6.490187 5.518865 4.954294 3.765068 2.422221 30 C 5.128400 4.132651 3.773385 2.485939 1.400767 31 C 8.831998 7.726815 6.620319 5.705112 4.230085 32 H 6.296148 7.324898 9.052488 9.463122 10.891738 33 H 5.004798 6.456717 8.791617 8.600672 9.774588 34 H 2.958237 3.054712 4.258022 4.667317 6.012079 35 H 4.885770 5.292293 6.708841 6.311353 7.022754 36 H 1.085500 2.132638 4.487672 3.914111 4.948425 37 H 4.931707 3.483044 1.080152 2.212878 2.944961 38 H 6.294596 4.841017 2.720081 2.734623 2.162685 39 H 8.229157 6.868813 5.065584 4.653911 3.406213 40 H 6.952412 6.156840 5.897605 4.635074 3.406595 41 H 4.472838 3.735366 4.041480 2.677401 2.147447 42 H 2.751316 4.143045 6.476444 6.199879 7.346191 43 H 3.088252 4.117636 6.093415 6.140208 7.418653 26 27 28 29 30 26 C 0.000000 27 C 1.385664 0.000000 28 C 2.407519 1.400243 0.000000 29 C 2.790756 2.428325 1.399062 0.000000 30 C 2.416191 2.790996 2.407653 1.386841 0.000000 31 C 3.721566 2.455521 1.437952 2.455376 3.722454 32 H 11.916065 13.235471 13.614991 12.740091 11.364865 33 H 11.054407 12.177099 12.160646 11.018546 9.769504 34 H 6.939526 8.217919 8.667072 7.956773 6.628079 35 H 8.144064 8.999910 8.874304 7.867415 6.876961 36 H 6.268160 7.333329 7.316355 6.231018 4.939966 37 H 2.909978 4.244267 5.281680 5.312107 4.314310 38 H 1.084508 2.133098 3.385706 3.875181 3.404205 39 H 2.148888 1.084058 2.156990 3.409095 3.875030 40 H 3.874960 3.409261 2.155780 1.084226 2.150254 41 H 3.394688 3.874343 3.393443 2.147250 1.083406 42 H 8.606421 9.722361 9.746779 8.662295 7.393751 43 H 8.510960 9.728351 9.981424 9.077103 7.761459 31 32 33 34 35 31 C 0.000000 32 H 15.027476 0.000000 33 H 13.451090 4.169093 0.000000 34 H 10.063255 5.525784 6.132046 0.000000 35 H 9.999633 7.845922 7.019118 4.186047 0.000000 36 H 8.635744 6.861394 4.857797 3.969247 5.135215 37 H 6.623756 9.747620 9.769218 4.951236 7.503665 38 H 4.586521 11.771751 11.266341 6.831123 8.514359 39 H 2.674318 14.049765 13.156024 9.000251 9.917769 40 H 2.674161 13.213552 11.201796 8.573712 8.030603 41 H 4.599765 10.735626 8.887385 6.230494 6.192083 42 H 11.055578 5.194360 2.568315 4.800388 6.250649 43 H 11.344014 4.810011 3.514170 4.755173 7.301132 36 37 38 39 40 36 H 0.000000 37 H 5.560612 0.000000 38 H 6.617626 2.246385 0.000000 39 H 8.332401 4.695370 2.459700 0.000000 40 H 6.553265 6.334451 4.959355 4.302198 0.000000 41 H 4.137392 4.789105 4.296614 4.958390 2.482245 42 H 2.485268 7.482676 8.834716 10.689375 8.930147 43 H 3.242939 6.970484 8.538343 10.595991 9.518160 41 42 43 41 H 0.000000 42 H 6.578384 0.000000 43 H 7.136534 1.780044 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277023 0.0637665 0.0618792 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3326161695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000363 -0.000324 0.000222 Rot= 1.000000 0.000006 -0.000007 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2291 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2618 615. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408536 A.U. after 6 cycles NFock= 6 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 -0.000007683 -0.000010680 0.000002769 2 9 0.000001115 0.000000285 -0.000000456 3 9 -0.000003615 -0.000003685 0.000004432 4 8 0.000003925 -0.000019239 -0.000015557 5 1 -0.000004612 0.000012092 0.000019993 6 7 0.000014585 0.000024641 -0.000026058 7 7 0.000008396 -0.000013711 0.000003167 8 7 -0.000018372 0.000006972 -0.000028822 9 7 -0.000004302 0.000003814 -0.000003630 10 7 -0.000005464 0.000003456 0.000006658 11 6 -0.000007266 0.000009714 0.000035655 12 6 0.000004894 -0.000014856 0.000002283 13 6 -0.000000243 -0.000003364 0.000000039 14 6 -0.000010943 0.000025644 0.000002355 15 6 0.000012210 -0.000018029 -0.000014617 16 6 -0.000005570 0.000014960 0.000001434 17 6 -0.000005741 -0.000007729 0.000000143 18 6 0.000001582 0.000008385 0.000005025 19 6 0.000003843 0.000007548 -0.000008415 20 6 0.000003055 0.000002126 0.000007943 21 6 0.000007221 -0.000004707 0.000010323 22 6 0.000000183 0.000008316 -0.000001447 23 6 0.000006754 -0.000001121 -0.000006215 24 6 -0.000004918 -0.000003694 0.000005500 25 6 0.000001890 0.000002305 -0.000001828 26 6 -0.000000098 -0.000007259 -0.000009905 27 6 -0.000004769 0.000001908 0.000014410 28 6 -0.000002188 -0.000004873 -0.000007091 29 6 0.000000244 0.000008113 0.000006525 30 6 0.000002900 -0.000010461 -0.000001266 31 6 0.000009082 -0.000016027 -0.000003230 32 1 0.000000430 0.000005376 0.000001812 33 1 -0.000000701 0.000000439 0.000002802 34 1 0.000002372 0.000000569 -0.000002485 35 1 0.000002190 -0.000000417 0.000004535 36 1 0.000000903 -0.000001909 -0.000001941 37 1 0.000002208 -0.000000159 -0.000001952 38 1 -0.000002339 0.000001829 0.000000984 39 1 0.000000589 -0.000002849 -0.000003311 40 1 0.000000355 -0.000005686 -0.000000038 41 1 -0.000000386 -0.000001184 0.000001896 42 1 -0.000001091 0.000000495 -0.000000130 43 1 -0.000000625 0.000002653 -0.000002291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035655 RMS 0.000008802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024947 RMS 0.000004820 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.10D-08 DEPred=-2.22D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 2.06D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00180 0.00581 0.01051 0.01117 Eigenvalues --- 0.01440 0.01477 0.01542 0.01718 0.01787 Eigenvalues --- 0.01789 0.01817 0.01868 0.02036 0.02085 Eigenvalues --- 0.02094 0.02112 0.02145 0.02149 0.02180 Eigenvalues --- 0.02182 0.02204 0.02206 0.02213 0.02329 Eigenvalues --- 0.02378 0.02416 0.02481 0.02515 0.02518 Eigenvalues --- 0.02601 0.02914 0.03294 0.03678 0.04644 Eigenvalues --- 0.05677 0.05786 0.05881 0.06522 0.06862 Eigenvalues --- 0.08454 0.08897 0.09256 0.11087 0.12623 Eigenvalues --- 0.12818 0.15537 0.15817 0.15974 0.15986 Eigenvalues --- 0.15994 0.16000 0.16006 0.16026 0.16072 Eigenvalues --- 0.16349 0.17558 0.17817 0.20449 0.21070 Eigenvalues --- 0.22009 0.22377 0.22929 0.22978 0.23511 Eigenvalues --- 0.23773 0.24052 0.24240 0.24598 0.24707 Eigenvalues --- 0.24996 0.25090 0.25978 0.26557 0.27164 Eigenvalues --- 0.29458 0.30110 0.30421 0.31427 0.33239 Eigenvalues --- 0.33368 0.34297 0.34418 0.34783 0.34939 Eigenvalues --- 0.35047 0.35200 0.35256 0.35288 0.35398 Eigenvalues --- 0.35439 0.35526 0.35575 0.35665 0.35862 Eigenvalues --- 0.35967 0.36026 0.38838 0.40008 0.41886 Eigenvalues --- 0.42500 0.44719 0.45729 0.46409 0.46642 Eigenvalues --- 0.46958 0.47682 0.48350 0.48906 0.50199 Eigenvalues --- 0.50418 0.51704 0.51918 0.53115 0.54409 Eigenvalues --- 0.55203 0.55809 0.57371 0.58614 0.61043 Eigenvalues --- 0.64437 0.73058 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.32840335D-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: 1.42558 0.03598 -0.46156 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057626 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29506 0.00001 -0.00000 0.00002 0.00002 3.29508 R2 3.23909 -0.00000 -0.00000 -0.00001 -0.00001 3.23907 R3 2.53582 -0.00000 -0.00002 -0.00000 -0.00002 2.53580 R4 2.54980 -0.00001 0.00003 -0.00000 0.00002 2.54982 R5 1.84809 -0.00002 0.00002 -0.00003 -0.00002 1.84807 R6 2.60613 0.00001 -0.00000 0.00001 0.00001 2.60614 R7 2.56108 0.00002 -0.00001 0.00003 0.00002 2.56110 R8 2.49882 -0.00000 -0.00001 -0.00000 -0.00001 2.49881 R9 2.55184 -0.00002 0.00003 -0.00001 0.00001 2.55185 R10 2.49602 -0.00001 0.00000 -0.00002 -0.00001 2.49601 R11 2.53395 -0.00000 0.00002 -0.00001 0.00001 2.53396 R12 2.74945 0.00001 -0.00001 0.00001 -0.00000 2.74945 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60373 0.00000 0.00000 0.00001 0.00002 2.60374 R15 2.18838 0.00001 0.00000 0.00000 0.00001 2.18839 R16 2.04159 -0.00000 0.00000 -0.00001 -0.00000 2.04159 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86572 0.00000 0.00002 0.00001 0.00003 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R20 2.06606 -0.00000 -0.00001 -0.00001 -0.00001 2.06605 R21 2.95075 -0.00001 -0.00002 -0.00002 -0.00004 2.95071 R22 2.77717 -0.00000 -0.00001 -0.00001 -0.00002 2.77715 R23 2.79919 -0.00000 0.00000 -0.00002 -0.00002 2.79917 R24 2.78094 -0.00000 -0.00003 -0.00002 -0.00004 2.78089 R25 2.98092 0.00000 0.00004 0.00004 0.00008 2.98100 R26 2.54484 -0.00000 0.00001 0.00000 0.00001 2.54485 R27 2.04655 0.00000 -0.00000 0.00000 -0.00000 2.04655 R28 2.74528 0.00001 0.00001 -0.00001 0.00000 2.74528 R29 2.54421 0.00000 0.00000 0.00002 0.00003 2.54424 R30 2.05718 -0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51897 0.00000 0.00000 0.00002 0.00002 2.51899 R32 2.79264 0.00000 -0.00001 0.00001 -0.00000 2.79264 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R34 2.58553 0.00000 0.00001 -0.00000 0.00001 2.58553 R35 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R36 2.78763 0.00000 0.00000 0.00000 0.00001 2.78764 R37 2.64825 0.00000 0.00001 0.00000 0.00001 2.64826 R38 2.64707 -0.00000 0.00002 -0.00000 0.00002 2.64709 R39 2.61852 0.00001 -0.00002 0.00001 -0.00001 2.61852 R40 2.04942 -0.00000 -0.00000 -0.00001 -0.00001 2.04942 R41 2.64608 -0.00000 0.00001 -0.00000 0.00001 2.64609 R42 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R43 2.64384 0.00000 0.00000 0.00000 0.00001 2.64385 R44 2.71734 -0.00000 -0.00002 -0.00000 -0.00002 2.71732 R45 2.62075 0.00000 -0.00002 0.00000 -0.00001 2.62074 R46 2.04889 -0.00000 0.00000 -0.00001 -0.00000 2.04889 R47 2.04734 -0.00000 -0.00001 -0.00000 -0.00001 2.04733 A1 1.55373 -0.00000 -0.00000 0.00001 0.00001 1.55374 A2 1.87032 -0.00001 0.00003 -0.00005 -0.00002 1.87030 A3 1.79487 -0.00002 0.00004 -0.00004 0.00000 1.79487 A4 1.79507 -0.00002 0.00005 -0.00005 -0.00000 1.79506 A5 1.91223 0.00001 -0.00004 0.00004 0.00000 1.91223 A6 2.09746 -0.00000 -0.00002 -0.00001 -0.00004 2.09742 A7 2.27347 -0.00001 0.00006 -0.00003 0.00003 2.27351 A8 1.94933 0.00000 -0.00001 0.00001 0.00001 1.94933 A9 1.99847 0.00002 -0.00005 0.00005 0.00000 1.99847 A10 2.15970 -0.00001 0.00003 -0.00002 0.00001 2.15971 A11 2.12501 -0.00001 0.00001 -0.00003 -0.00001 2.12500 A12 1.92412 0.00001 0.00000 -0.00000 -0.00000 1.92411 A13 2.21698 -0.00000 0.00002 0.00001 0.00003 2.21701 A14 2.14207 -0.00001 -0.00002 -0.00001 -0.00002 2.14205 A15 1.92396 0.00001 -0.00002 0.00001 -0.00001 1.92395 A16 1.88829 -0.00001 0.00003 -0.00001 0.00002 1.88831 A17 1.90420 -0.00000 -0.00000 0.00000 0.00000 1.90420 A18 1.96333 -0.00000 0.00000 -0.00000 -0.00000 1.96333 A19 1.87314 -0.00000 -0.00002 0.00000 -0.00001 1.87312 A20 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A21 1.97962 0.00000 0.00002 -0.00001 0.00000 1.97962 A22 2.00532 0.00000 -0.00000 -0.00000 -0.00001 2.00531 A23 2.00208 -0.00000 -0.00001 0.00001 -0.00000 2.00208 A24 2.11741 -0.00001 -0.00002 -0.00003 -0.00004 2.11737 A25 2.10872 -0.00000 -0.00001 0.00003 0.00002 2.10873 A26 2.03140 0.00001 0.00003 0.00002 0.00004 2.03144 A27 2.14719 -0.00001 0.00005 -0.00001 0.00004 2.14723 A28 1.94782 -0.00000 -0.00001 0.00001 0.00001 1.94783 A29 2.07704 0.00000 -0.00002 -0.00001 -0.00003 2.07701 A30 2.10646 -0.00000 -0.00004 -0.00002 -0.00005 2.10641 A31 2.10003 0.00000 -0.00001 0.00000 -0.00001 2.10003 A32 2.08560 -0.00000 0.00000 -0.00001 -0.00001 2.08560 A33 2.09745 0.00000 0.00001 0.00000 0.00001 2.09746 A34 2.10950 -0.00000 0.00002 0.00000 0.00003 2.10953 A35 2.07422 0.00001 -0.00003 0.00002 -0.00001 2.07422 A36 2.08192 -0.00000 0.00000 -0.00001 -0.00001 2.08190 A37 2.01834 0.00000 0.00001 0.00004 0.00005 2.01839 A38 2.06500 -0.00000 -0.00003 -0.00002 -0.00005 2.06495 A39 2.18058 -0.00000 0.00003 -0.00001 0.00001 2.18059 A40 2.15216 -0.00001 -0.00003 -0.00007 -0.00009 2.15206 A41 2.06035 -0.00001 0.00000 -0.00003 -0.00003 2.06033 A42 2.12850 0.00000 -0.00002 -0.00001 -0.00003 2.12848 A43 2.08598 0.00000 0.00001 0.00005 0.00006 2.08604 A44 2.18395 0.00001 -0.00003 0.00003 0.00001 2.18396 A45 2.03183 -0.00001 0.00003 -0.00001 0.00002 2.03185 A46 2.12882 0.00000 0.00003 -0.00004 -0.00002 2.12880 A47 1.93479 -0.00000 0.00002 -0.00001 0.00000 1.93479 A48 1.94943 -0.00000 -0.00002 0.00002 -0.00000 1.94942 A49 1.99292 -0.00000 0.00001 -0.00002 -0.00001 1.99291 A50 2.19244 0.00000 -0.00001 0.00001 -0.00000 2.19244 A51 2.09776 -0.00000 0.00001 0.00001 0.00001 2.09777 A52 1.93195 0.00001 -0.00000 0.00000 0.00000 1.93195 A53 2.10062 -0.00000 0.00001 0.00000 0.00001 2.10062 A54 2.25061 -0.00000 -0.00000 -0.00000 -0.00001 2.25060 A55 1.99679 -0.00000 0.00000 -0.00000 -0.00000 1.99679 A56 2.07863 0.00000 -0.00000 0.00000 0.00000 2.07863 A57 2.20774 0.00000 0.00000 -0.00000 0.00000 2.20774 A58 2.11624 0.00000 0.00000 -0.00000 -0.00000 2.11624 A59 2.08752 0.00000 -0.00000 0.00000 0.00000 2.08752 A60 2.07943 -0.00000 -0.00000 -0.00000 -0.00000 2.07943 A61 2.10646 0.00000 -0.00000 0.00000 -0.00000 2.10646 A62 2.10098 0.00000 0.00001 0.00001 0.00001 2.10100 A63 2.07572 -0.00000 -0.00000 -0.00001 -0.00001 2.07570 A64 2.08701 -0.00000 0.00000 -0.00001 -0.00000 2.08701 A65 2.10223 -0.00000 0.00000 -0.00000 -0.00000 2.10223 A66 2.09394 0.00000 -0.00001 0.00001 0.00001 2.09394 A67 2.10020 0.00000 -0.00000 0.00001 0.00001 2.10021 A68 2.09088 -0.00000 -0.00000 -0.00001 -0.00001 2.09086 A69 2.09210 0.00000 0.00001 -0.00000 0.00000 2.09210 A70 2.08721 -0.00000 0.00000 -0.00001 -0.00001 2.08721 A71 2.09347 0.00000 -0.00001 0.00001 0.00000 2.09347 A72 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10604 0.00000 -0.00000 0.00001 0.00000 2.10604 A74 2.07849 -0.00000 -0.00001 0.00000 -0.00000 2.07849 A75 2.09866 -0.00000 0.00001 -0.00001 -0.00000 2.09865 A76 3.14166 0.00001 -0.00004 0.00003 -0.00001 3.14165 A77 3.14168 -0.00001 -0.00010 -0.00004 -0.00014 3.14154 D1 0.00858 -0.00000 0.00004 -0.00004 0.00000 0.00858 D2 3.13738 -0.00000 0.00004 -0.00003 0.00001 3.13739 D3 -0.00963 0.00000 -0.00002 0.00004 0.00002 -0.00961 D4 3.12858 0.00000 0.00007 0.00004 0.00010 3.12869 D5 -0.89847 -0.00000 0.00020 -0.00016 0.00004 -0.89843 D6 1.64356 -0.00000 0.00019 -0.00023 -0.00004 1.64352 D7 2.86290 0.00000 0.00021 -0.00020 0.00001 2.86291 D8 -0.00666 -0.00000 0.00004 -0.00011 -0.00007 -0.00673 D9 3.13461 0.00000 -0.00003 0.00005 0.00001 3.13462 D10 0.00551 -0.00000 0.00004 -0.00003 0.00001 0.00552 D11 -3.13164 0.00000 -0.00004 0.00003 -0.00000 -3.13164 D12 -0.00119 -0.00001 0.00013 -0.00020 -0.00008 -0.00127 D13 3.13364 -0.00000 0.00005 -0.00004 0.00001 3.13365 D14 0.00496 0.00001 -0.00011 0.00020 0.00009 0.00505 D15 -3.13632 0.00000 -0.00003 0.00004 0.00001 -3.13631 D16 -0.00290 0.00001 -0.00011 0.00015 0.00004 -0.00286 D17 3.13448 0.00000 -0.00004 0.00009 0.00006 3.13453 D18 -3.13684 0.00000 -0.00002 -0.00004 -0.00006 -3.13690 D19 0.00054 -0.00000 0.00005 -0.00009 -0.00004 0.00049 D20 -0.82663 -0.00000 -0.00021 0.00004 -0.00017 -0.82680 D21 -2.98012 -0.00000 -0.00022 0.00005 -0.00018 -2.98029 D22 1.22611 0.00000 -0.00024 0.00005 -0.00019 1.22591 D23 2.30662 0.00000 -0.00031 0.00025 -0.00006 2.30656 D24 0.15313 0.00000 -0.00032 0.00025 -0.00006 0.15307 D25 -1.92383 0.00000 -0.00034 0.00026 -0.00008 -1.92391 D26 -0.00496 0.00000 -0.00004 0.00002 -0.00002 -0.00498 D27 -3.13452 0.00000 -0.00005 0.00002 -0.00003 -3.13455 D28 -0.00279 0.00000 0.00003 0.00001 0.00003 -0.00275 D29 -3.13777 0.00000 0.00001 -0.00000 0.00001 -3.13776 D30 1.20874 0.00000 -0.00007 0.00009 0.00002 1.20877 D31 -1.29042 0.00000 -0.00007 0.00016 0.00009 -1.29032 D32 -2.59452 0.00000 -0.00008 0.00013 0.00005 -2.59447 D33 -2.96529 0.00000 -0.00004 0.00009 0.00004 -2.96525 D34 0.81874 0.00000 -0.00004 0.00015 0.00011 0.81885 D35 -0.48536 -0.00000 -0.00006 0.00012 0.00007 -0.48530 D36 -0.86308 0.00000 -0.00005 0.00008 0.00003 -0.86305 D37 2.92094 0.00000 -0.00005 0.00015 0.00010 2.92105 D38 1.61684 -0.00000 -0.00006 0.00012 0.00006 1.61690 D39 -0.04054 -0.00000 0.00003 0.00004 0.00008 -0.04047 D40 -2.56016 -0.00000 -0.00008 0.00000 -0.00008 -2.56024 D41 2.44991 -0.00000 0.00004 -0.00003 0.00001 2.44992 D42 -0.06971 -0.00000 -0.00008 -0.00007 -0.00015 -0.06986 D43 0.07534 -0.00001 0.00002 -0.00007 -0.00005 0.07529 D44 2.67013 -0.00000 -0.00001 0.00002 0.00001 2.67014 D45 -2.39671 -0.00001 0.00002 -0.00011 -0.00008 -2.39679 D46 0.19808 -0.00000 -0.00001 -0.00001 -0.00002 0.19807 D47 -2.86769 0.00000 -0.00016 0.00002 -0.00014 -2.86784 D48 0.28864 0.00000 -0.00013 0.00000 -0.00013 0.28851 D49 -0.27930 0.00000 -0.00003 0.00005 0.00001 -0.27929 D50 2.87703 -0.00000 -0.00001 0.00003 0.00002 2.87706 D51 2.30227 -0.00000 -0.00015 0.00002 -0.00013 2.30214 D52 -0.82458 -0.00000 -0.00013 0.00001 -0.00012 -0.82470 D53 0.05831 0.00000 0.00020 -0.00008 0.00011 0.05842 D54 3.06420 0.00000 0.00021 -0.00004 0.00017 3.06437 D55 -2.48727 -0.00000 0.00007 -0.00013 -0.00005 -2.48732 D56 0.51862 -0.00000 0.00009 -0.00009 0.00000 0.51863 D57 1.22506 0.00000 0.00019 -0.00010 0.00008 1.22514 D58 -2.05224 0.00000 0.00020 -0.00006 0.00014 -2.05210 D59 -0.20784 0.00000 0.00008 -0.00002 0.00006 -0.20778 D60 -2.55979 0.00000 0.00007 0.00001 0.00008 -2.55971 D61 2.32195 0.00000 -0.00004 -0.00004 -0.00008 2.32188 D62 -0.03000 -0.00000 -0.00005 -0.00000 -0.00006 -0.03005 D63 3.13355 -0.00000 0.00002 -0.00005 -0.00002 3.13352 D64 -0.21050 0.00000 0.00001 -0.00000 0.00001 -0.21049 D65 -0.02289 0.00000 -0.00000 -0.00003 -0.00004 -0.02292 D66 2.91625 0.00000 -0.00001 0.00001 -0.00000 2.91625 D67 -2.83462 0.00000 -0.00003 0.00006 0.00003 -2.83459 D68 0.50613 0.00000 -0.00007 -0.00000 -0.00007 0.50606 D69 0.50531 0.00000 -0.00003 0.00002 -0.00000 0.50531 D70 -2.43712 0.00000 -0.00007 -0.00004 -0.00011 -2.43723 D71 -0.26942 -0.00000 0.00008 -0.00008 0.00000 -0.26941 D72 2.65808 -0.00000 0.00012 -0.00001 0.00011 2.65819 D73 2.74858 0.00000 -0.00009 0.00015 0.00005 2.74864 D74 -0.25182 0.00000 -0.00011 0.00011 -0.00000 -0.25183 D75 -0.11702 0.00000 -0.00023 0.00027 0.00004 -0.11698 D76 3.01107 0.00000 -0.00023 0.00027 0.00005 3.01112 D77 1.20335 0.00000 -0.00024 0.00024 -0.00001 1.20335 D78 -1.95174 0.00000 -0.00024 0.00024 0.00000 -1.95174 D79 -2.73366 0.00000 -0.00021 0.00019 -0.00003 -2.73369 D80 0.39443 0.00000 -0.00021 0.00019 -0.00002 0.39441 D81 0.00920 -0.00000 0.00000 -0.00003 -0.00003 0.00916 D82 -3.13958 -0.00000 0.00002 -0.00002 -0.00000 -3.13958 D83 -3.12864 -0.00000 -0.00010 -0.00003 -0.00013 -3.12877 D84 0.00577 -0.00000 -0.00008 -0.00002 -0.00010 0.00567 D85 -3.02912 -0.00000 -0.00072 -0.00025 -0.00096 -3.03008 D86 0.11347 -0.00000 -0.00071 -0.00024 -0.00095 0.11253 D87 0.11996 -0.00000 -0.00073 -0.00026 -0.00099 0.11897 D88 -3.02063 -0.00000 -0.00072 -0.00025 -0.00098 -3.02161 D89 -3.13397 -0.00000 -0.00003 -0.00001 -0.00003 -3.13400 D90 0.01552 -0.00000 -0.00008 -0.00003 -0.00011 0.01541 D91 0.00663 -0.00000 -0.00003 -0.00001 -0.00005 0.00659 D92 -3.12707 -0.00000 -0.00009 -0.00003 -0.00012 -3.12719 D93 3.13541 0.00000 0.00002 0.00000 0.00002 3.13543 D94 -0.00489 0.00000 0.00001 0.00001 0.00002 -0.00488 D95 -0.00520 0.00000 0.00003 0.00001 0.00004 -0.00517 D96 3.13768 0.00000 0.00002 0.00001 0.00003 3.13771 D97 -0.00341 0.00000 0.00002 0.00000 0.00003 -0.00338 D98 -3.14114 -0.00000 -0.00001 -0.00000 -0.00001 -3.14115 D99 3.13040 0.00000 0.00008 0.00003 0.00010 3.13051 D100 -0.00733 0.00000 0.00005 0.00002 0.00006 -0.00727 D101 -0.00131 0.00000 0.00000 0.00000 0.00001 -0.00131 D102 -3.14079 0.00000 -0.00000 -0.00000 -0.00001 -3.14079 D103 3.13644 0.00000 0.00003 0.00001 0.00004 3.13648 D104 -0.00303 0.00000 0.00002 0.00000 0.00003 -0.00300 D105 0.00272 -0.00000 -0.00001 -0.00001 -0.00002 0.00270 D106 -3.14017 -0.00000 -0.00001 -0.00000 -0.00001 -3.14018 D107 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D108 -0.00069 -0.00000 -0.00000 0.00001 0.00000 -0.00069 D109 0.00058 0.00000 -0.00000 -0.00000 -0.00001 0.00057 D110 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D111 -3.13971 -0.00000 -0.00001 -0.00000 -0.00001 -3.13972 D112 0.00058 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003293 0.000006 NO RMS Displacement 0.000576 0.000004 NO Predicted change in Energy=-1.601682D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631535 5.305715 7.292511 2 9 0 -1.107808 7.931991 3.830827 3 9 0 3.897597 9.618752 3.890947 4 8 0 3.108251 5.623999 4.903031 5 1 0 3.250388 5.387403 3.964831 6 7 0 5.260379 7.455303 0.954103 7 7 0 4.345617 6.052973 2.458416 8 7 0 4.951448 7.084440 3.084974 9 7 0 2.052523 7.542393 8.479884 10 7 0 -0.385078 9.408650 15.451264 11 6 0 4.554325 6.321150 1.182047 12 6 0 5.488334 7.909831 2.174737 13 6 0 4.938442 7.167134 4.537511 14 6 0 3.537125 6.924789 5.064119 15 6 0 2.420008 8.007037 4.926619 16 6 0 1.063901 7.514608 4.591042 17 6 0 0.121408 8.367749 4.146748 18 6 0 0.353422 9.798288 4.247660 19 6 0 1.642286 10.184441 4.198835 20 6 0 2.664559 9.345432 4.365857 21 6 0 3.072739 7.576593 6.296690 22 6 0 2.290188 6.918638 7.363741 23 6 0 0.996056 5.527212 8.868916 24 6 0 1.318841 6.766482 9.350584 25 6 0 0.952160 7.318344 10.668564 26 6 0 0.323428 6.526516 11.638940 27 6 0 -0.024010 7.059303 12.869988 28 6 0 0.260483 8.402049 13.147103 29 6 0 0.892825 9.202510 12.189611 30 6 0 1.234469 8.659004 10.960306 31 6 0 -0.097088 8.959575 14.423421 32 1 0 4.184185 5.676855 0.397789 33 1 0 6.020144 8.810653 2.444739 34 1 0 0.831143 6.464659 4.718678 35 1 0 -0.478011 10.436762 4.541187 36 1 0 3.701880 8.368568 6.690722 37 1 0 0.425508 4.741956 9.342806 38 1 0 0.107561 5.482630 11.439313 39 1 0 -0.509881 6.443091 13.617913 40 1 0 1.111330 10.241091 12.411309 41 1 0 1.723834 9.269381 10.210826 42 1 0 5.328420 8.140027 4.825548 43 1 0 5.580135 6.382022 4.946342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136592 0.000000 3 F 5.942051 5.282316 0.000000 4 O 2.826943 4.924592 4.195884 0.000000 5 H 3.701461 5.048441 4.281198 0.977957 0.000000 6 N 7.613453 7.004041 3.893936 4.855859 4.169024 7 N 5.594025 5.929087 3.868805 2.773308 1.977826 8 N 5.647040 6.163540 2.860583 2.972474 2.558845 9 N 2.567064 5.634999 5.364132 4.193886 5.144372 10 N 9.352328 11.736158 12.329898 11.738490 12.701385 11 C 6.849203 6.455277 4.317825 4.052514 3.211856 12 C 6.917220 6.800899 2.897626 4.281754 3.817785 13 C 4.689408 6.135271 2.740773 2.421667 2.518915 14 C 3.349389 4.910282 2.960356 1.379108 1.911598 15 C 3.676449 3.694844 2.419404 2.480545 2.911537 16 C 3.535443 2.338473 3.598248 2.801983 3.114140 17 C 4.642452 1.341888 3.986232 4.125695 4.325052 18 C 5.575653 2.406659 3.566603 5.044134 5.284725 19 C 5.776929 3.573790 2.345469 4.841753 5.064812 20 C 5.094287 4.063844 1.349306 3.786091 4.021196 21 C 2.868034 4.866597 3.261656 2.399202 3.203385 22 C 1.743679 5.005471 4.683447 2.898346 3.849578 23 C 1.714044 5.965866 7.066812 4.494327 5.399223 24 C 2.543085 6.141234 6.677804 4.928284 5.885496 25 C 3.988729 7.167613 7.739740 6.384426 7.345095 26 C 4.700313 8.061664 9.075682 7.344538 8.291961 27 C 6.076524 9.145635 10.126844 8.680067 9.634249 28 C 6.763381 9.427947 10.019251 9.153801 10.116410 29 C 6.301768 8.688269 8.835708 8.414754 9.368038 30 C 4.985471 7.539514 7.615064 7.029430 7.981476 31 C 8.196871 10.690207 11.283839 10.584804 11.547645 32 H 7.361451 6.698999 5.274736 4.632239 3.698588 33 H 7.419257 7.314437 2.692535 4.967604 4.658419 34 H 2.934007 2.588605 4.476224 2.434320 2.753455 35 H 6.192545 2.678643 4.498655 6.012894 6.303108 36 H 3.745604 5.612727 3.072459 3.328798 4.064686 37 H 2.444593 6.550518 8.096994 5.261816 6.108941 38 H 4.421511 8.084896 9.404771 7.193546 8.108903 39 H 6.774216 9.917731 11.141121 9.471587 10.413265 40 H 7.129561 9.158667 8.985942 9.037669 9.973808 41 H 4.922979 7.107122 6.692397 6.586205 7.510830 42 H 5.271261 6.515963 2.259947 3.356420 3.554714 43 H 4.717456 6.955240 3.797528 2.585863 2.716680 6 7 8 9 10 6 N 0.000000 7 N 2.250839 0.000000 8 N 2.184854 1.350382 0.000000 9 N 8.181400 6.613224 6.141543 0.000000 10 N 15.679746 14.228638 13.667684 7.617411 0.000000 11 C 1.355276 1.320831 2.088408 7.810818 15.412362 12 C 1.322311 2.198681 1.340913 7.189902 14.594848 13 C 3.609362 2.432166 1.454947 4.900169 12.348047 14 C 4.488127 2.864160 2.437789 3.775305 11.377435 15 C 4.914570 3.690306 3.263592 3.602310 10.981857 16 C 5.553492 4.177814 4.191218 4.012635 11.118964 17 C 6.118379 5.104174 5.109162 4.815235 11.363630 18 C 6.357305 5.759028 5.464307 5.087999 11.234676 19 C 5.573785 5.235082 4.669180 5.047384 11.459896 20 C 4.685183 4.159877 3.461591 4.533294 11.497414 21 C 5.774401 4.321340 3.753249 2.410052 9.955861 22 C 7.084737 5.388541 5.041591 1.300512 8.874978 23 C 9.194904 7.251931 7.178027 2.308338 7.765333 24 C 9.301134 7.561246 7.249469 1.377841 6.863140 25 C 10.627806 8.973475 8.576704 2.459942 5.388117 26 C 11.806857 10.034155 9.741673 3.741846 4.831406 27 C 13.041085 11.336101 10.977355 4.880408 3.508958 28 C 13.212288 11.681375 11.179790 5.072805 2.595987 29 C 12.180513 10.795254 10.190832 4.226459 3.509118 30 C 10.852693 9.420869 8.849635 2.840514 4.832557 31 C 14.573531 13.089969 12.552459 6.477257 1.158045 32 H 2.151872 2.100883 3.129049 8.564139 16.168227 33 H 2.153186 3.226303 2.128808 7.333040 14.510485 34 H 5.896739 4.198785 4.475492 4.098774 11.195297 35 H 7.394957 6.842728 6.545047 5.504027 10.958806 36 H 6.014297 4.867113 4.026391 2.569834 9.722762 37 H 10.055276 8.029996 8.070429 3.351755 7.729705 38 H 11.848317 9.947006 9.788975 4.096794 5.634898 39 H 13.953228 12.176306 11.881930 5.845830 3.488738 40 H 12.499712 11.272135 10.568419 4.860546 3.489058 41 H 10.073974 8.793116 8.122144 2.467120 5.650584 42 H 3.932120 3.305301 2.070259 4.943970 12.130923 43 H 4.146342 2.796799 2.086464 5.126054 12.453820 11 12 13 14 15 11 C 0.000000 12 C 2.093254 0.000000 13 C 3.481719 2.537061 0.000000 14 C 4.058270 3.622989 1.516488 0.000000 15 C 4.628103 4.122733 2.683161 1.561447 0.000000 16 C 5.022813 5.056712 3.890459 2.586219 1.481257 17 C 5.712160 5.736062 4.979758 3.819794 2.453950 18 C 6.255882 5.850693 5.294280 4.365727 2.817862 19 C 5.701403 4.905396 4.481461 3.868392 2.423965 20 C 4.780601 3.851709 3.153569 2.666169 1.471585 21 C 5.470905 4.789221 2.596770 1.469603 1.577477 22 C 6.610344 6.175464 3.881054 2.615942 2.672270 23 C 8.507618 8.406514 6.082173 4.784009 4.870203 24 C 8.797253 8.377631 6.035537 4.829040 4.724723 25 C 10.196273 9.647374 7.314583 6.184395 5.966474 26 C 11.282255 10.870186 8.493471 7.329034 7.186296 27 C 12.574338 12.062244 9.698853 8.580872 8.364720 28 C 12.881374 12.164108 9.875900 8.846091 8.508581 29 C 11.953044 11.094477 8.891817 7.934291 7.517479 30 C 10.587792 9.789936 7.562896 6.563135 6.183522 31 C 14.280437 13.502931 11.238355 10.244237 9.870782 32 H 1.080361 3.137599 4.463981 4.873465 5.390025 33 H 3.152878 1.080372 2.872443 4.072225 4.445954 34 H 5.137162 5.499962 4.170875 2.766476 2.224108 35 H 7.317547 6.898024 6.326804 5.359919 3.801399 36 H 5.938357 4.878112 2.758414 2.181164 2.210421 37 H 9.281108 9.329997 7.024167 5.723118 5.843072 38 H 11.211081 10.985281 8.591266 7.381384 7.357665 39 H 13.428024 13.002930 10.614244 9.475109 9.304234 40 H 12.382103 11.374548 9.278615 8.418048 7.919862 41 H 9.910731 8.977670 6.851252 5.939169 5.477318 42 H 4.145194 2.665589 1.087000 2.177718 2.913205 43 H 3.902039 3.166137 1.093304 2.117158 3.553515 16 17 18 19 20 16 C 0.000000 17 C 1.346677 0.000000 18 C 2.416172 1.452741 0.000000 19 C 2.759775 2.369842 1.346354 0.000000 20 C 2.442280 2.733403 2.358051 1.332994 0.000000 21 C 2.636002 3.736112 4.065605 3.639788 2.650192 22 C 3.089793 4.141566 4.664055 4.593677 3.875150 23 C 4.717474 5.579654 6.325432 6.626994 6.135166 24 C 4.824720 5.574747 6.013628 6.190926 5.771433 25 C 6.081717 6.657739 6.909170 7.109724 6.838532 26 C 7.155243 7.717764 8.083095 8.394936 8.144011 27 C 8.362524 8.822023 9.054781 9.366532 9.207336 28 C 8.639399 9.001495 9.008786 9.228098 9.153133 29 C 7.785662 8.122779 7.982512 8.085689 8.023129 30 C 6.473504 6.910014 6.865408 6.943397 6.782558 31 C 10.005573 10.296018 10.220201 10.443556 10.436961 32 H 5.540476 6.148314 6.817805 6.420867 5.613670 33 H 5.554340 6.155329 6.028075 4.912208 3.903413 34 H 1.082987 2.110113 3.400464 3.842520 3.432892 35 H 3.304385 2.189908 1.088617 2.162529 3.331289 36 H 3.478051 4.392218 4.384613 3.707940 2.726774 37 H 5.538448 6.343332 7.178593 7.586937 7.139703 38 H 7.207104 7.842551 8.390783 8.768519 8.455369 39 H 9.225473 9.685340 9.990210 10.360915 10.203000 40 H 8.282061 8.531841 8.210704 8.229814 8.242816 41 H 5.924247 6.336698 6.141427 6.081777 5.920676 42 H 4.316510 5.256005 5.275830 4.261452 2.959809 43 H 4.669621 5.863460 6.283118 5.524836 4.197541 21 22 23 24 25 21 C 0.000000 22 C 1.477799 0.000000 23 C 3.889592 2.424128 0.000000 24 C 3.613684 2.216802 1.368205 0.000000 25 C 4.865885 3.587749 2.539452 1.475154 0.000000 26 C 6.099263 4.722206 3.020608 2.506991 1.401401 27 C 7.284621 5.974451 4.404136 3.778254 2.422040 28 C 7.451062 6.306147 5.206596 4.267173 2.792130 29 C 6.490158 5.518851 4.954340 3.765075 2.422227 30 C 5.128369 4.132638 3.773443 2.485953 1.400778 31 C 8.831999 7.726810 6.620317 5.705101 4.230072 32 H 6.296137 7.324871 9.052434 9.463087 10.891708 33 H 5.004760 6.456692 8.791615 8.600673 9.774597 34 H 2.958255 3.054712 4.257990 4.667279 6.012035 35 H 4.885712 5.292157 6.708636 6.311096 7.022441 36 H 1.085497 2.132634 4.487685 3.914131 4.948450 37 H 4.931716 3.483055 1.080149 2.212874 2.944957 38 H 6.294724 4.841102 2.719991 2.734642 2.162695 39 H 8.229235 6.868858 5.065536 4.653913 3.406214 40 H 6.952355 6.156813 5.897668 4.635084 3.406603 41 H 4.472755 3.735324 4.041561 2.677412 2.147452 42 H 2.751328 4.143074 6.476496 6.199943 7.346267 43 H 3.088280 4.117709 6.093527 6.140340 7.418805 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407518 1.400249 0.000000 29 C 2.790769 2.428340 1.399066 0.000000 30 C 2.416204 2.791003 2.407646 1.386835 0.000000 31 C 3.721551 2.455510 1.437942 2.455372 3.722439 32 H 11.915991 13.235400 13.614960 12.740108 11.364893 33 H 11.054555 12.177227 12.160644 11.018415 9.769369 34 H 6.939137 8.217587 8.667034 7.957038 6.628404 35 H 8.143122 8.999016 8.873964 7.867716 6.877362 36 H 6.268330 7.333469 7.316365 6.230893 4.939820 37 H 2.909864 4.244193 5.281685 5.312176 4.314393 38 H 1.084504 2.133083 3.385697 3.875190 3.404221 39 H 2.148883 1.084057 2.156998 3.409109 3.875036 40 H 3.874972 3.409276 2.155785 1.084226 2.150250 41 H 3.394695 3.874345 3.393433 2.147240 1.083402 42 H 8.606722 9.722627 9.746841 8.662147 7.393580 43 H 8.511446 9.728788 9.981568 9.076947 7.761264 31 32 33 34 35 31 C 0.000000 32 H 15.027438 0.000000 33 H 13.451079 4.169105 0.000000 34 H 10.063212 5.525723 6.131901 0.000000 35 H 9.999287 7.846052 7.018927 4.186047 0.000000 36 H 8.635744 6.861409 4.857794 3.969251 5.135116 37 H 6.623750 9.747565 9.769216 4.951242 7.503512 38 H 4.586494 11.771654 11.266621 6.830438 8.512959 39 H 2.674310 14.049664 13.156231 8.999733 9.916521 40 H 2.674164 13.213604 11.201568 8.574177 8.031383 41 H 4.599749 10.735700 8.887115 6.231135 6.193198 42 H 11.055629 5.194376 2.568360 4.800393 6.250639 43 H 11.344146 4.809914 3.514240 4.755164 7.301110 36 37 38 39 40 36 H 0.000000 37 H 5.560618 0.000000 38 H 6.617922 2.246114 0.000000 39 H 8.332609 4.695248 2.459679 0.000000 40 H 6.553045 6.334552 4.959363 4.302212 0.000000 41 H 4.137059 4.789226 4.296627 4.958392 2.482238 42 H 2.485304 7.482716 8.835214 10.689763 8.929842 43 H 3.243003 6.970573 8.539124 10.596611 9.517792 41 42 43 41 H 0.000000 42 H 6.577970 0.000000 43 H 7.136014 1.780038 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277099 0.0637665 0.0618802 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3379257329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000743 -0.000529 0.000354 Rot= 1.000000 0.000011 -0.000004 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3121 2937. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408538 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005050 -0.000010063 -0.000000462 2 9 -0.000004917 -0.000004040 -0.000000193 3 9 -0.000009988 -0.000003050 0.000006275 4 8 0.000005060 -0.000014092 -0.000010151 5 1 -0.000003957 0.000007163 0.000012524 6 7 0.000006032 0.000022875 -0.000031837 7 7 0.000000468 -0.000001009 0.000007119 8 7 -0.000012785 -0.000003555 -0.000027114 9 7 -0.000007322 0.000001115 -0.000001344 10 7 0.000001012 0.000000068 0.000002972 11 6 0.000005971 0.000008183 0.000032676 12 6 0.000001840 -0.000019548 0.000012216 13 6 -0.000007522 -0.000003485 0.000002747 14 6 -0.000002231 0.000022724 -0.000005067 15 6 0.000005034 -0.000016105 -0.000000967 16 6 -0.000010631 0.000012071 -0.000000447 17 6 0.000008366 -0.000000496 0.000000782 18 6 -0.000000938 0.000007593 0.000000508 19 6 -0.000000721 -0.000001519 -0.000005301 20 6 0.000014567 0.000014081 0.000001436 21 6 0.000002398 -0.000004520 0.000009939 22 6 -0.000002361 0.000003051 0.000000799 23 6 0.000008798 0.000004689 -0.000004961 24 6 -0.000002434 -0.000000567 0.000002940 25 6 0.000003023 0.000006610 -0.000000269 26 6 0.000001981 -0.000002271 -0.000013057 27 6 -0.000002303 0.000007851 0.000013959 28 6 0.000002883 -0.000009098 -0.000009679 29 6 -0.000002592 0.000004542 0.000012139 30 6 0.000001076 -0.000021049 -0.000006377 31 6 -0.000003708 -0.000008695 0.000004794 32 1 0.000000449 0.000006080 -0.000000840 33 1 -0.000000689 0.000002194 0.000000493 34 1 0.000001512 -0.000000218 -0.000002631 35 1 0.000004855 0.000001489 0.000006052 36 1 0.000002308 0.000000260 -0.000002310 37 1 0.000001688 -0.000001952 -0.000003441 38 1 -0.000002456 -0.000000174 0.000000065 39 1 0.000000468 -0.000002530 -0.000002293 40 1 0.000000296 -0.000005614 0.000000549 41 1 0.000000526 -0.000000439 -0.000000114 42 1 -0.000001205 0.000001494 -0.000000544 43 1 0.000003201 -0.000000047 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032676 RMS 0.000008286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026587 RMS 0.000004482 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.20D-08 DEPred=-1.60D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.09D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00165 0.00422 0.01003 0.01125 Eigenvalues --- 0.01409 0.01447 0.01561 0.01732 0.01782 Eigenvalues --- 0.01788 0.01822 0.01869 0.02038 0.02082 Eigenvalues --- 0.02095 0.02139 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02214 0.02331 Eigenvalues --- 0.02376 0.02403 0.02494 0.02516 0.02529 Eigenvalues --- 0.02619 0.02905 0.03332 0.04453 0.04683 Eigenvalues --- 0.05721 0.05791 0.05988 0.06636 0.06877 Eigenvalues --- 0.08483 0.08841 0.09261 0.11274 0.12526 Eigenvalues --- 0.12847 0.15721 0.15810 0.15950 0.15983 Eigenvalues --- 0.15994 0.16000 0.16005 0.16053 0.16251 Eigenvalues --- 0.16567 0.17739 0.18115 0.20450 0.21072 Eigenvalues --- 0.21999 0.22394 0.22877 0.23220 0.23694 Eigenvalues --- 0.23809 0.24122 0.24348 0.24607 0.24711 Eigenvalues --- 0.25000 0.25137 0.26017 0.26788 0.27189 Eigenvalues --- 0.29948 0.30091 0.30430 0.31922 0.33230 Eigenvalues --- 0.33374 0.34291 0.34425 0.34886 0.34923 Eigenvalues --- 0.35095 0.35153 0.35227 0.35321 0.35393 Eigenvalues --- 0.35439 0.35454 0.35641 0.35707 0.35870 Eigenvalues --- 0.35971 0.36102 0.37495 0.40414 0.41915 Eigenvalues --- 0.42494 0.43323 0.45541 0.45744 0.46493 Eigenvalues --- 0.46910 0.47704 0.48214 0.48789 0.50239 Eigenvalues --- 0.50710 0.51618 0.51921 0.53532 0.54354 Eigenvalues --- 0.55396 0.56854 0.58073 0.60766 0.62592 Eigenvalues --- 0.65056 0.71483 1.30000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.59316158D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196848 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000276 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 3.29508 0.00001 0.00004 0.00000 0.00004 3.29512 R2 3.23907 -0.00000 -0.00002 -0.00001 -0.00004 3.23903 R3 2.53580 0.00001 -0.00005 0.00001 -0.00004 2.53576 R4 2.54982 -0.00001 0.00005 -0.00000 0.00004 2.54986 R5 1.84807 -0.00002 -0.00003 -0.00001 -0.00004 1.84803 R6 2.60614 0.00001 0.00001 0.00001 0.00002 2.60616 R7 2.56110 0.00001 0.00003 0.00001 0.00004 2.56115 R8 2.49881 0.00000 -0.00003 0.00001 -0.00001 2.49879 R9 2.55185 -0.00002 0.00003 -0.00001 0.00002 2.55187 R10 2.49601 -0.00000 -0.00002 -0.00000 -0.00003 2.49598 R11 2.53396 -0.00000 0.00002 -0.00001 0.00001 2.53397 R12 2.74945 0.00001 -0.00001 -0.00000 -0.00001 2.74945 R13 2.45761 0.00000 -0.00000 -0.00001 -0.00001 2.45760 R14 2.60374 -0.00000 0.00003 -0.00000 0.00003 2.60377 R15 2.18839 0.00000 0.00001 -0.00000 0.00001 2.18840 R16 2.04159 -0.00000 -0.00001 0.00000 -0.00001 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86575 -0.00000 0.00006 -0.00000 0.00006 2.86581 R19 2.05413 0.00000 -0.00001 -0.00000 -0.00001 2.05412 R20 2.06605 0.00000 -0.00003 0.00001 -0.00002 2.06602 R21 2.95071 -0.00001 -0.00008 0.00002 -0.00006 2.95065 R22 2.77715 0.00000 -0.00004 -0.00002 -0.00006 2.77709 R23 2.79917 0.00000 -0.00004 -0.00003 -0.00006 2.79911 R24 2.78089 0.00000 -0.00009 -0.00001 -0.00010 2.78079 R25 2.98100 -0.00000 0.00015 0.00003 0.00019 2.98119 R26 2.54485 -0.00001 0.00001 -0.00000 0.00001 2.54486 R27 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R28 2.74528 0.00001 0.00001 -0.00002 -0.00001 2.74527 R29 2.54424 -0.00000 0.00005 0.00003 0.00008 2.54432 R30 2.05719 -0.00000 0.00001 0.00000 0.00001 2.05720 R31 2.51899 -0.00000 0.00004 0.00003 0.00007 2.51906 R32 2.79264 0.00000 -0.00000 -0.00001 -0.00002 2.79262 R33 2.05129 0.00000 -0.00001 0.00000 -0.00001 2.05128 R34 2.58553 -0.00000 0.00001 0.00000 0.00001 2.58555 R35 2.04119 -0.00000 -0.00001 -0.00000 -0.00001 2.04118 R36 2.78764 0.00000 0.00001 0.00000 0.00001 2.78765 R37 2.64826 -0.00000 0.00002 -0.00000 0.00002 2.64828 R38 2.64709 -0.00001 0.00004 -0.00001 0.00003 2.64712 R39 2.61852 0.00001 -0.00001 0.00001 -0.00001 2.61851 R40 2.04942 -0.00000 -0.00002 -0.00000 -0.00002 2.04940 R41 2.64609 -0.00001 0.00002 -0.00001 0.00001 2.64610 R42 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R43 2.64385 -0.00000 0.00001 -0.00001 0.00001 2.64386 R44 2.71732 0.00001 -0.00004 0.00001 -0.00003 2.71729 R45 2.62074 0.00001 -0.00003 0.00001 -0.00001 2.62072 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04733 0.00000 -0.00002 0.00000 -0.00002 2.04732 A1 1.55374 -0.00001 0.00001 -0.00001 0.00000 1.55374 A2 1.87030 -0.00000 -0.00004 0.00004 0.00000 1.87030 A3 1.79487 -0.00003 0.00001 -0.00003 -0.00002 1.79485 A4 1.79506 -0.00001 -0.00001 0.00000 -0.00001 1.79505 A5 1.91223 0.00001 0.00000 -0.00001 -0.00000 1.91223 A6 2.09742 0.00000 -0.00007 -0.00000 -0.00007 2.09735 A7 2.27351 -0.00001 0.00007 0.00001 0.00008 2.27358 A8 1.94933 0.00000 0.00001 0.00000 0.00001 1.94935 A9 1.99847 0.00002 0.00000 0.00002 0.00002 1.99849 A10 2.15971 -0.00001 0.00002 -0.00002 0.00000 2.15971 A11 2.12500 -0.00001 -0.00003 0.00001 -0.00002 2.12498 A12 1.92411 0.00001 -0.00001 0.00002 0.00001 1.92413 A13 2.21701 -0.00001 0.00005 -0.00001 0.00005 2.21706 A14 2.14205 -0.00000 -0.00005 -0.00002 -0.00006 2.14199 A15 1.92395 0.00001 -0.00002 0.00000 -0.00001 1.92393 A16 1.88831 -0.00000 0.00004 0.00001 0.00004 1.88836 A17 1.90420 -0.00000 0.00001 -0.00001 -0.00001 1.90419 A18 1.96333 -0.00000 -0.00000 0.00001 0.00001 1.96334 A19 1.87312 -0.00000 -0.00003 -0.00000 -0.00003 1.87309 A20 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91036 A21 1.97962 -0.00000 0.00001 -0.00001 -0.00000 1.97962 A22 2.00531 0.00000 -0.00001 -0.00000 -0.00001 2.00530 A23 2.00208 -0.00000 -0.00001 -0.00004 -0.00005 2.00203 A24 2.11737 -0.00000 -0.00009 0.00001 -0.00008 2.11729 A25 2.10873 0.00000 0.00003 0.00004 0.00008 2.10881 A26 2.03144 0.00000 0.00008 -0.00000 0.00008 2.03152 A27 2.14723 -0.00000 0.00008 0.00002 0.00011 2.14734 A28 1.94783 -0.00000 0.00001 0.00002 0.00003 1.94787 A29 2.07701 0.00000 -0.00006 0.00001 -0.00005 2.07697 A30 2.10641 -0.00000 -0.00011 -0.00006 -0.00016 2.10624 A31 2.10003 0.00000 -0.00001 0.00000 -0.00001 2.10002 A32 2.08560 -0.00000 -0.00001 -0.00000 -0.00002 2.08558 A33 2.09746 0.00000 0.00002 0.00000 0.00003 2.09749 A34 2.10953 -0.00001 0.00006 -0.00002 0.00003 2.10956 A35 2.07422 0.00001 -0.00002 0.00001 -0.00000 2.07421 A36 2.08190 -0.00000 -0.00003 -0.00000 -0.00003 2.08187 A37 2.01839 0.00000 0.00011 0.00006 0.00017 2.01856 A38 2.06495 0.00000 -0.00010 -0.00002 -0.00012 2.06483 A39 2.18059 -0.00000 0.00003 -0.00004 -0.00001 2.18058 A40 2.15206 0.00000 -0.00019 -0.00008 -0.00027 2.15179 A41 2.06033 -0.00000 -0.00005 -0.00002 -0.00008 2.06025 A42 2.12848 0.00000 -0.00006 -0.00003 -0.00008 2.12840 A43 2.08604 -0.00000 0.00012 0.00006 0.00019 2.08623 A44 2.18396 0.00000 0.00002 -0.00001 0.00001 2.18397 A45 2.03185 -0.00000 0.00005 0.00001 0.00005 2.03191 A46 2.12880 0.00000 -0.00004 -0.00002 -0.00006 2.12874 A47 1.93479 -0.00000 0.00000 -0.00004 -0.00003 1.93476 A48 1.94942 0.00000 -0.00000 0.00003 0.00003 1.94945 A49 1.99291 0.00000 -0.00002 0.00001 -0.00001 1.99289 A50 2.19244 0.00000 -0.00000 -0.00002 -0.00002 2.19242 A51 2.09777 -0.00000 0.00002 0.00001 0.00003 2.09780 A52 1.93195 0.00001 0.00000 0.00002 0.00002 1.93197 A53 2.10062 -0.00001 0.00002 -0.00003 -0.00002 2.10061 A54 2.25060 -0.00000 -0.00002 0.00001 -0.00000 2.25060 A55 1.99679 -0.00000 -0.00001 -0.00002 -0.00002 1.99677 A56 2.07863 -0.00000 0.00000 -0.00001 -0.00000 2.07863 A57 2.20774 0.00000 0.00000 0.00003 0.00003 2.20777 A58 2.11624 0.00000 -0.00000 0.00002 0.00002 2.11626 A59 2.08752 -0.00000 0.00000 -0.00000 0.00000 2.08752 A60 2.07943 -0.00000 -0.00000 -0.00001 -0.00002 2.07941 A61 2.10646 0.00000 -0.00000 0.00001 0.00001 2.10647 A62 2.10100 0.00000 0.00003 0.00002 0.00005 2.10105 A63 2.07570 -0.00000 -0.00003 -0.00002 -0.00005 2.07565 A64 2.08701 -0.00000 -0.00001 0.00000 -0.00000 2.08700 A65 2.10223 -0.00000 -0.00000 -0.00001 -0.00001 2.10222 A66 2.09394 0.00000 0.00001 0.00000 0.00001 2.09396 A67 2.10021 -0.00000 0.00002 -0.00001 0.00001 2.10023 A68 2.09086 -0.00000 -0.00002 0.00000 -0.00002 2.09085 A69 2.09210 0.00000 0.00000 0.00000 0.00001 2.09211 A70 2.08721 -0.00000 -0.00001 -0.00000 -0.00002 2.08719 A71 2.09347 0.00000 0.00001 0.00000 0.00001 2.09348 A72 2.10251 -0.00000 0.00001 -0.00000 0.00001 2.10251 A73 2.10604 0.00000 0.00001 0.00001 0.00002 2.10606 A74 2.07849 -0.00000 -0.00000 -0.00000 -0.00001 2.07848 A75 2.09865 -0.00000 -0.00000 -0.00001 -0.00001 2.09864 A76 3.14165 0.00001 -0.00003 0.00004 0.00001 3.14166 A77 3.14154 0.00000 -0.00028 0.00040 0.00012 3.14166 D1 0.00858 -0.00000 0.00001 0.00005 0.00005 0.00864 D2 3.13739 -0.00000 0.00002 0.00004 0.00006 3.13746 D3 -0.00961 0.00000 0.00003 -0.00002 0.00001 -0.00960 D4 3.12869 0.00000 0.00021 0.00013 0.00034 3.12902 D5 -0.89843 -0.00000 0.00008 0.00005 0.00013 -0.89830 D6 1.64352 -0.00000 -0.00008 0.00004 -0.00004 1.64348 D7 2.86291 -0.00000 0.00002 0.00004 0.00006 2.86297 D8 -0.00673 0.00000 -0.00013 0.00026 0.00012 -0.00661 D9 3.13462 0.00000 0.00003 -0.00005 -0.00002 3.13460 D10 0.00552 -0.00000 0.00003 -0.00012 -0.00009 0.00543 D11 -3.13164 0.00000 -0.00001 -0.00006 -0.00007 -3.13171 D12 -0.00127 -0.00000 -0.00016 0.00019 0.00003 -0.00124 D13 3.13365 -0.00000 0.00003 0.00012 0.00015 3.13380 D14 0.00505 -0.00000 0.00018 -0.00028 -0.00010 0.00496 D15 -3.13631 0.00000 0.00002 0.00002 0.00004 -3.13626 D16 -0.00286 0.00000 0.00008 -0.00004 0.00004 -0.00281 D17 3.13453 0.00000 0.00012 -0.00010 0.00002 3.13455 D18 -3.13690 0.00000 -0.00012 0.00003 -0.00009 -3.13699 D19 0.00049 -0.00000 -0.00009 -0.00003 -0.00011 0.00038 D20 -0.82680 -0.00000 -0.00034 -0.00012 -0.00046 -0.82726 D21 -2.98029 -0.00000 -0.00035 -0.00014 -0.00049 -2.98078 D22 1.22591 0.00000 -0.00038 -0.00013 -0.00051 1.22540 D23 2.30656 0.00000 -0.00011 -0.00020 -0.00032 2.30625 D24 0.15307 0.00000 -0.00013 -0.00022 -0.00034 0.15273 D25 -1.92391 0.00000 -0.00016 -0.00021 -0.00037 -1.92428 D26 -0.00498 0.00000 -0.00004 -0.00006 -0.00010 -0.00508 D27 -3.13455 0.00000 -0.00006 -0.00005 -0.00011 -3.13466 D28 -0.00275 0.00000 0.00007 0.00004 0.00011 -0.00264 D29 -3.13776 0.00000 0.00002 0.00001 0.00003 -3.13773 D30 1.20877 0.00000 0.00005 0.00010 0.00015 1.20891 D31 -1.29032 0.00000 0.00019 0.00011 0.00030 -1.29002 D32 -2.59447 0.00000 0.00010 0.00007 0.00017 -2.59430 D33 -2.96525 0.00000 0.00008 0.00012 0.00020 -2.96505 D34 0.81885 0.00000 0.00022 0.00013 0.00035 0.81920 D35 -0.48530 -0.00000 0.00013 0.00009 0.00022 -0.48507 D36 -0.86305 0.00000 0.00007 0.00012 0.00019 -0.86286 D37 2.92105 -0.00000 0.00021 0.00013 0.00034 2.92138 D38 1.61690 -0.00000 0.00012 0.00009 0.00021 1.61711 D39 -0.04047 -0.00000 0.00015 -0.00005 0.00010 -0.04036 D40 -2.56024 -0.00000 -0.00017 -0.00013 -0.00030 -2.56054 D41 2.44992 -0.00000 0.00002 -0.00007 -0.00005 2.44987 D42 -0.06986 -0.00000 -0.00030 -0.00015 -0.00045 -0.07031 D43 0.07529 -0.00000 -0.00010 -0.00004 -0.00014 0.07515 D44 2.67014 -0.00000 0.00002 0.00003 0.00005 2.67020 D45 -2.39679 -0.00000 -0.00016 -0.00002 -0.00018 -2.39697 D46 0.19807 0.00000 -0.00003 0.00005 0.00001 0.19808 D47 -2.86784 0.00000 -0.00029 0.00003 -0.00025 -2.86809 D48 0.28851 0.00000 -0.00026 0.00002 -0.00024 0.28827 D49 -0.27929 -0.00000 0.00002 0.00011 0.00013 -0.27916 D50 2.87706 -0.00000 0.00005 0.00010 0.00015 2.87720 D51 2.30214 -0.00000 -0.00027 0.00005 -0.00021 2.30193 D52 -0.82470 -0.00000 -0.00024 0.00004 -0.00020 -0.82490 D53 0.05842 0.00000 0.00022 -0.00015 0.00007 0.05849 D54 3.06437 0.00000 0.00034 -0.00005 0.00028 3.06465 D55 -2.48732 -0.00000 -0.00011 -0.00022 -0.00033 -2.48765 D56 0.51863 -0.00000 0.00001 -0.00013 -0.00012 0.51851 D57 1.22514 0.00000 0.00017 -0.00019 -0.00002 1.22512 D58 -2.05210 0.00000 0.00028 -0.00009 0.00019 -2.05191 D59 -0.20778 0.00000 0.00012 -0.00002 0.00011 -0.20768 D60 -2.55971 0.00000 0.00016 0.00001 0.00017 -2.55953 D61 2.32188 -0.00000 -0.00015 -0.00005 -0.00020 2.32167 D62 -0.03005 -0.00000 -0.00011 -0.00002 -0.00013 -0.03018 D63 3.13352 0.00000 -0.00005 0.00003 -0.00001 3.13351 D64 -0.21049 0.00000 0.00002 -0.00002 -0.00001 -0.21050 D65 -0.02292 0.00000 -0.00007 0.00004 -0.00003 -0.02295 D66 2.91625 0.00000 -0.00001 -0.00001 -0.00002 2.91623 D67 -2.83459 -0.00000 0.00006 -0.00008 -0.00002 -2.83461 D68 0.50606 0.00000 -0.00015 -0.00004 -0.00019 0.50587 D69 0.50531 0.00000 -0.00001 -0.00002 -0.00003 0.50528 D70 -2.43723 0.00000 -0.00022 0.00001 -0.00020 -2.43743 D71 -0.26941 -0.00000 0.00000 -0.00000 0.00000 -0.26941 D72 2.65819 -0.00000 0.00021 -0.00004 0.00017 2.65836 D73 2.74864 0.00000 0.00011 0.00018 0.00029 2.74893 D74 -0.25183 0.00000 -0.00001 0.00008 0.00007 -0.25175 D75 -0.11698 0.00000 0.00008 0.00021 0.00029 -0.11669 D76 3.01112 0.00000 0.00010 0.00020 0.00030 3.01142 D77 1.20335 0.00000 -0.00001 0.00020 0.00019 1.20353 D78 -1.95174 0.00000 0.00000 0.00019 0.00019 -1.95154 D79 -2.73369 0.00000 -0.00005 0.00015 0.00009 -2.73360 D80 0.39441 0.00000 -0.00004 0.00014 0.00010 0.39451 D81 0.00916 -0.00000 -0.00006 -0.00001 -0.00007 0.00909 D82 -3.13958 -0.00000 -0.00001 0.00002 0.00002 -3.13957 D83 -3.12877 -0.00000 -0.00026 -0.00018 -0.00043 -3.12920 D84 0.00567 -0.00000 -0.00020 -0.00014 -0.00034 0.00532 D85 -3.03008 -0.00000 -0.00193 -0.00145 -0.00337 -3.03345 D86 0.11253 -0.00000 -0.00189 -0.00142 -0.00331 0.10921 D87 0.11897 -0.00000 -0.00198 -0.00148 -0.00346 0.11550 D88 -3.02161 -0.00000 -0.00195 -0.00146 -0.00341 -3.02502 D89 -3.13400 -0.00000 -0.00006 -0.00006 -0.00012 -3.13411 D90 0.01541 -0.00000 -0.00021 -0.00016 -0.00038 0.01503 D91 0.00659 -0.00000 -0.00010 -0.00008 -0.00018 0.00641 D92 -3.12719 -0.00000 -0.00025 -0.00019 -0.00044 -3.12763 D93 3.13543 0.00000 0.00004 0.00004 0.00008 3.13552 D94 -0.00488 0.00000 0.00004 0.00003 0.00007 -0.00481 D95 -0.00517 0.00000 0.00008 0.00007 0.00014 -0.00502 D96 3.13771 0.00000 0.00007 0.00006 0.00013 3.13784 D97 -0.00338 0.00000 0.00005 0.00005 0.00010 -0.00328 D98 -3.14115 -0.00000 -0.00002 -0.00002 -0.00004 -3.14120 D99 3.13051 0.00000 0.00020 0.00015 0.00035 3.13086 D100 -0.00727 0.00000 0.00013 0.00009 0.00021 -0.00705 D101 -0.00131 0.00000 0.00001 0.00000 0.00002 -0.00129 D102 -3.14079 -0.00000 -0.00002 -0.00004 -0.00005 -3.14085 D103 3.13648 0.00000 0.00009 0.00007 0.00015 3.13664 D104 -0.00300 0.00000 0.00006 0.00003 0.00009 -0.00292 D105 0.00270 -0.00000 -0.00003 -0.00002 -0.00005 0.00265 D106 -3.14018 -0.00000 -0.00003 -0.00002 -0.00004 -3.14022 D107 -3.14099 0.00000 -0.00000 0.00002 0.00002 -3.14097 D108 -0.00069 0.00000 0.00001 0.00002 0.00003 -0.00067 D109 0.00057 -0.00000 -0.00001 -0.00002 -0.00003 0.00054 D110 3.14087 -0.00000 -0.00001 -0.00001 -0.00002 3.14085 D111 -3.13972 -0.00000 -0.00002 -0.00002 -0.00004 -3.13976 D112 0.00057 -0.00000 -0.00001 -0.00001 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.011350 0.000006 NO RMS Displacement 0.001968 0.000004 NO Predicted change in Energy=-3.296615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.633010 5.305304 7.292999 2 9 0 -1.108008 7.930466 3.831656 3 9 0 3.896883 9.619065 3.891076 4 8 0 3.109135 5.623951 4.903363 5 1 0 3.251238 5.387254 3.965209 6 7 0 5.259344 7.455971 0.953637 7 7 0 4.346049 6.053086 2.458357 8 7 0 4.951279 7.085086 3.084640 9 7 0 2.052837 7.542455 8.479904 10 7 0 -0.385637 9.409111 15.450847 11 6 0 4.554262 6.321253 1.181921 12 6 0 5.487315 7.910770 2.174159 13 6 0 4.938661 7.167771 4.537177 14 6 0 3.537541 6.924941 5.064176 15 6 0 2.420013 8.006707 4.926578 16 6 0 1.064030 7.513799 4.591356 17 6 0 0.121124 8.366610 4.147288 18 6 0 0.352697 9.797215 4.248153 19 6 0 1.641403 10.184014 4.199074 20 6 0 2.663917 9.345208 4.365929 21 6 0 3.073107 7.576684 6.296723 22 6 0 2.290861 6.918591 7.363902 23 6 0 0.997294 5.526854 8.869279 24 6 0 1.319394 6.766404 9.350704 25 6 0 0.952339 7.318397 10.668534 26 6 0 0.320236 6.527608 11.637579 27 6 0 -0.027373 7.060501 12.868529 28 6 0 0.260238 8.402339 13.146859 29 6 0 0.895830 9.201793 12.190673 30 6 0 1.237648 8.658175 10.961473 31 6 0 -0.097562 8.959964 14.423053 32 1 0 4.184370 5.676600 0.397845 33 1 0 6.018528 8.811996 2.443979 34 1 0 0.831695 6.463767 4.719082 35 1 0 -0.479003 10.435334 4.541713 36 1 0 3.701924 8.368998 6.690572 37 1 0 0.427365 4.741302 9.343409 38 1 0 0.101606 5.484500 11.436942 39 1 0 -0.515888 6.445096 13.615392 40 1 0 1.116700 10.239674 12.413296 41 1 0 1.729499 9.267772 10.212998 42 1 0 5.328408 8.140770 4.825151 43 1 0 5.580693 6.382848 4.945811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136687 0.000000 3 F 5.941947 5.282407 0.000000 4 O 2.826807 4.924720 4.195975 0.000000 5 H 3.701293 5.048643 4.281422 0.977933 0.000000 6 N 7.613355 7.003664 3.894075 4.855928 4.169129 7 N 5.594061 5.929354 3.869191 2.773476 1.978015 8 N 5.647019 6.163413 2.860618 2.972569 2.558940 9 N 2.567069 5.634510 5.363782 4.193813 5.144272 10 N 9.352361 11.735153 12.329329 11.738410 12.701263 11 C 6.849171 6.455383 4.318244 4.052624 3.211996 12 C 6.917127 6.800439 2.897507 4.281804 3.817857 13 C 4.689421 6.135281 2.740728 2.421702 2.518886 14 C 3.349345 4.910327 2.960337 1.379119 1.911591 15 C 3.676534 3.694807 2.419320 2.480515 2.911477 16 C 3.535543 2.338483 3.598276 2.802022 3.114183 17 C 4.642509 1.341868 3.986307 4.125777 4.325197 18 C 5.575622 2.406633 3.566581 5.044144 5.284824 19 C 5.777046 3.573896 2.345468 4.841946 5.065094 20 C 5.094245 4.063787 1.349328 3.786134 4.021309 21 C 2.868033 4.866563 3.261451 2.399149 3.203325 22 C 1.743701 5.005293 4.683202 2.898261 3.849472 23 C 1.714023 5.965508 7.066562 4.494194 5.399042 24 C 2.543093 6.140620 6.677475 4.928206 5.885375 25 C 3.988746 7.166767 7.739337 6.384364 7.344986 26 C 4.700296 8.058556 9.075120 7.344672 8.291951 27 C 6.076523 9.142740 10.126238 8.680163 9.634219 28 C 6.763417 9.426970 10.018739 9.153735 10.116300 29 C 6.301847 8.689350 8.835368 8.414544 9.367866 30 C 4.985556 7.540952 7.614812 7.029202 7.981303 31 C 8.196895 10.689179 11.283286 10.584724 11.547520 32 H 7.361416 6.699272 5.275258 4.632343 3.698721 33 H 7.419074 7.313704 2.691993 4.967572 4.658422 34 H 2.934142 2.588664 4.476257 2.434334 2.753433 35 H 6.192527 2.678468 4.498667 6.012898 6.303188 36 H 3.745604 5.612589 3.072109 3.328784 4.064668 37 H 2.444557 6.550387 8.096793 5.261650 6.108728 38 H 4.421490 8.079994 9.404193 7.193909 8.109035 39 H 6.774182 9.913548 11.140419 9.471775 10.413276 40 H 7.129658 9.161130 8.985699 9.037354 9.973585 41 H 4.923094 7.110650 6.692358 6.585822 7.510591 42 H 5.271253 6.516035 2.259893 3.356437 3.554713 43 H 4.717478 6.955227 3.797470 2.585793 2.716458 6 7 8 9 10 6 N 0.000000 7 N 2.250861 0.000000 8 N 2.184864 1.350392 0.000000 9 N 8.181311 6.613325 6.141582 0.000000 10 N 15.679594 14.228723 13.667730 7.617389 0.000000 11 C 1.355300 1.320816 2.088398 7.810827 15.412324 12 C 1.322304 2.198692 1.340919 7.189834 14.594760 13 C 3.609385 2.432120 1.454944 4.900353 12.348277 14 C 4.488110 2.864282 2.437800 3.775296 11.377405 15 C 4.914200 3.690306 3.263346 3.602288 10.981742 16 C 5.553107 4.177920 4.191025 4.012402 11.118556 17 C 6.118004 5.104397 5.109004 4.814801 11.362837 18 C 6.356921 5.759230 5.464098 5.087449 11.233704 19 C 5.573561 5.235434 4.669111 5.047041 11.459135 20 C 4.684997 4.160104 3.461485 4.533004 11.496924 21 C 5.774319 4.321433 3.753222 2.410063 9.955837 22 C 7.084642 5.388623 5.041590 1.300508 8.874966 23 C 9.194778 7.251965 7.178031 2.308339 7.765401 24 C 9.301045 7.561344 7.249532 1.377856 6.863146 25 C 10.627720 8.973588 8.576794 2.459959 5.388115 26 C 11.806915 10.034463 9.742182 3.742022 4.831390 27 C 13.041105 11.336375 10.977799 4.880531 3.508943 28 C 13.212166 11.681477 11.179860 5.072798 2.595979 29 C 12.180275 10.795199 10.190532 4.226331 3.509113 30 C 10.852471 9.420809 8.849304 2.840344 4.832539 31 C 14.573386 13.090056 12.552513 6.477234 1.158051 32 H 2.151891 2.100855 3.129033 8.564142 16.168162 33 H 2.153203 3.226295 2.128775 7.332860 14.510289 34 H 5.896365 4.198836 4.475311 4.098602 11.194986 35 H 7.394560 6.842923 6.544860 5.503483 10.957694 36 H 6.014283 4.867236 4.026421 2.569897 9.722778 37 H 10.055134 8.029994 8.070398 3.351755 7.729826 38 H 11.848571 9.947541 9.789901 4.097140 5.634839 39 H 13.953322 12.176680 11.882603 5.846006 3.488731 40 H 12.499371 11.271957 10.567840 4.860341 3.489065 41 H 10.073638 8.792894 8.121420 2.466755 5.650561 42 H 3.932218 3.305324 2.070284 4.944145 12.131134 43 H 4.146361 2.796518 2.086446 5.126428 12.454363 11 12 13 14 15 11 C 0.000000 12 C 2.093249 0.000000 13 C 3.481681 2.537109 0.000000 14 C 4.058334 3.622938 1.516520 0.000000 15 C 4.627983 4.122299 2.683102 1.561416 0.000000 16 C 5.022762 5.056271 3.890429 2.586227 1.481223 17 C 5.712233 5.735593 4.979748 3.819816 2.453918 18 C 6.255977 5.850165 5.294203 4.365671 2.817797 19 C 5.701657 4.904993 4.481512 3.868501 2.424080 20 C 4.780755 3.851369 3.153572 2.666170 1.471531 21 C 5.470935 4.789107 2.596825 1.469571 1.577577 22 C 6.610347 6.175367 3.881147 2.615910 2.672307 23 C 8.507559 8.406424 6.082276 4.783963 4.870184 24 C 8.797247 8.377586 6.035746 4.829041 4.724681 25 C 10.196273 9.647348 7.314847 6.184408 5.966397 26 C 11.282302 10.870518 8.494431 7.329293 7.185703 27 C 12.574366 12.062516 9.699713 8.581078 8.364185 28 C 12.881355 12.164050 9.876154 8.846082 8.508477 29 C 11.953002 11.094098 8.891441 7.934081 7.517875 30 C 10.587766 9.789544 7.562432 6.562905 6.184041 31 C 14.280401 13.502854 11.238596 10.244211 9.870660 32 H 1.080357 3.137591 4.463924 4.873540 5.389970 33 H 3.152883 1.080370 2.872467 4.072065 4.445346 34 H 5.137054 5.499568 4.170837 2.766473 2.224066 35 H 7.317625 6.897513 6.326775 5.359893 3.801401 36 H 5.938433 4.878071 2.758546 2.181166 2.210481 37 H 9.281025 9.329886 7.024202 5.723050 5.843108 38 H 11.211234 10.985982 8.592861 7.381915 7.356724 39 H 13.428067 13.003402 10.615477 9.475433 9.303421 40 H 12.382029 11.373917 9.277780 8.417688 7.920588 41 H 9.910682 8.976946 6.850085 5.938706 5.478442 42 H 4.145247 2.665691 1.086995 2.177746 2.913249 43 H 3.901823 3.166278 1.093293 2.117155 3.553475 16 17 18 19 20 16 C 0.000000 17 C 1.346682 0.000000 18 C 2.416148 1.452733 0.000000 19 C 2.759944 2.369998 1.346397 0.000000 20 C 2.442236 2.733360 2.357949 1.333031 0.000000 21 C 2.636024 3.736075 4.065468 3.639791 2.650109 22 C 3.089725 4.141391 4.663781 4.593574 3.874981 23 C 4.717312 5.579344 6.325053 6.626827 6.134951 24 C 4.824439 5.574231 6.013015 6.190561 5.771132 25 C 6.081344 6.657050 6.908357 7.109183 6.838150 26 C 7.153675 7.715311 8.080532 8.393220 8.143009 27 C 8.361115 8.819752 9.052345 9.364860 9.206364 28 C 8.638994 9.000717 9.007841 9.227396 9.152672 29 C 7.786349 8.123653 7.983304 8.086179 8.023298 30 C 6.474422 6.911205 6.866529 6.944152 6.782880 31 C 10.005147 10.295204 10.219213 10.442799 10.436470 32 H 5.540520 6.148532 6.818069 6.421278 5.613926 33 H 5.553701 6.154592 6.027217 4.911417 3.902771 34 H 1.082987 2.110135 3.400455 3.842691 3.432850 35 H 3.304358 2.189828 1.088622 2.162564 3.331250 36 H 3.478011 4.392087 4.384352 3.707775 2.726611 37 H 5.538420 6.343211 7.178403 7.586909 7.139568 38 H 7.204608 7.838750 8.386969 8.766022 8.453977 39 H 9.223421 9.682097 9.986807 10.358594 10.201685 40 H 8.283472 8.533840 8.212735 8.231151 8.243425 41 H 5.926392 6.339700 6.144531 6.083957 5.921768 42 H 4.316558 5.256074 5.275836 4.261552 2.959910 43 H 4.669575 5.863432 6.283039 5.524897 4.197549 21 22 23 24 25 21 C 0.000000 22 C 1.477790 0.000000 23 C 3.889582 2.424131 0.000000 24 C 3.613706 2.216821 1.368212 0.000000 25 C 4.865912 3.587768 2.539481 1.475161 0.000000 26 C 6.099475 4.722346 3.020497 2.507017 1.401409 27 C 7.284783 5.974552 4.404092 3.778275 2.422050 28 C 7.451061 6.306150 5.206665 4.267187 2.792137 29 C 6.490005 5.518772 4.954506 3.765096 2.422247 30 C 5.128200 4.132546 3.773622 2.485972 1.400793 31 C 8.831979 7.726796 6.620375 5.705102 4.230065 32 H 6.296188 7.324880 9.052351 9.463057 10.891674 33 H 5.004512 6.456479 8.791441 8.600533 9.774478 34 H 2.958287 3.054685 4.257858 4.667051 6.011732 35 H 4.885635 5.291917 6.708238 6.310442 7.021537 36 H 1.085491 2.132640 4.487713 3.914213 4.948551 37 H 4.931697 3.483053 1.080144 2.212873 2.944991 38 H 6.295150 4.841396 2.719733 2.734716 2.162724 39 H 8.229477 6.869001 5.065420 4.653929 3.406218 40 H 6.952086 6.156673 5.897880 4.635100 3.406621 41 H 4.472390 3.735121 4.041803 2.677420 2.147453 42 H 2.751381 4.143147 6.476579 6.200138 7.346523 43 H 3.088397 4.117909 6.093757 6.140755 7.419331 26 27 28 29 30 26 C 0.000000 27 C 1.385657 0.000000 28 C 2.407518 1.400256 0.000000 29 C 2.790786 2.428358 1.399070 0.000000 30 C 2.416212 2.791004 2.407632 1.386827 0.000000 31 C 3.721528 2.455489 1.437928 2.455368 3.722418 32 H 11.915845 13.235253 13.614912 12.740183 11.364999 33 H 11.054919 12.177516 12.160484 11.017804 9.768735 34 H 6.937670 8.216299 8.666720 7.957736 6.629304 35 H 8.140051 8.996074 8.872885 7.868823 6.878845 36 H 6.268924 7.333960 7.316417 6.230475 4.939320 37 H 2.909567 4.244048 5.281795 5.312471 4.314694 38 H 1.084495 2.133040 3.385671 3.875200 3.404244 39 H 2.148873 1.084055 2.157011 3.409128 3.875034 40 H 3.874987 3.409293 2.155793 1.084224 2.150245 41 H 3.394694 3.874337 3.393412 2.147220 1.083394 42 H 8.607744 9.723544 9.747081 8.661664 7.393002 43 H 8.513115 9.730318 9.982123 9.076476 7.760628 31 32 33 34 35 31 C 0.000000 32 H 15.027371 0.000000 33 H 13.450898 4.169114 0.000000 34 H 10.062880 5.525681 6.131355 0.000000 35 H 9.998155 7.846289 7.018093 4.186017 0.000000 36 H 8.635774 6.861500 4.857618 3.969244 5.134929 37 H 6.623854 9.747461 9.769022 4.951239 7.503320 38 H 4.586434 11.771471 11.267457 6.828004 8.508353 39 H 2.674298 14.049433 13.156796 8.997814 9.912367 40 H 2.674176 13.213754 11.200601 8.575524 8.034075 41 H 4.599724 10.735927 8.886009 6.233105 6.197108 42 H 11.055856 5.194420 2.568422 4.800419 6.250711 43 H 11.344700 4.809625 3.514488 4.755096 7.301086 36 37 38 39 40 36 H 0.000000 37 H 5.560617 0.000000 38 H 6.618962 2.245293 0.000000 39 H 8.333335 4.694942 2.459611 0.000000 40 H 6.552280 6.334941 4.959371 4.302232 0.000000 41 H 4.135908 4.789642 4.296653 4.958382 2.482222 42 H 2.485424 7.482731 8.836912 10.691092 8.928819 43 H 3.243263 6.970677 8.541792 10.598765 9.516599 41 42 43 41 H 0.000000 42 H 6.576562 0.000000 43 H 7.134265 1.780027 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277300 0.0637671 0.0618840 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3555119434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.002737 -0.001889 0.001282 Rot= 1.000000 0.000038 -0.000014 -0.000105 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2096. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1976 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2478 1743. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408542 A.U. after 7 cycles NFock= 7 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 -0.000003839 -0.000004553 -0.000006217 2 9 -0.000014984 -0.000009935 -0.000001550 3 9 -0.000018967 -0.000004465 0.000008557 4 8 0.000008165 -0.000000821 -0.000002428 5 1 -0.000001998 -0.000000134 -0.000005413 6 7 0.000010362 -0.000000484 -0.000026382 7 7 0.000011452 0.000000269 0.000016792 8 7 -0.000015427 -0.000017576 -0.000024626 9 7 -0.000014236 -0.000003314 0.000001108 10 7 -0.000000134 -0.000004207 -0.000009281 11 6 -0.000006850 0.000028414 0.000017626 12 6 -0.000003140 -0.000013539 0.000026818 13 6 -0.000020078 -0.000002723 0.000007460 14 6 0.000016568 0.000012203 -0.000021195 15 6 -0.000010994 -0.000010326 0.000029815 16 6 -0.000016468 0.000001179 -0.000004179 17 6 0.000033046 0.000013832 0.000002988 18 6 -0.000002496 0.000008884 -0.000004535 19 6 -0.000012137 -0.000029384 0.000003881 20 6 0.000035582 0.000040999 -0.000017208 21 6 -0.000005634 0.000000991 0.000006488 22 6 -0.000004036 -0.000010409 0.000005590 23 6 0.000013053 0.000011318 0.000003282 24 6 -0.000000026 0.000004616 -0.000003729 25 6 0.000003636 0.000011430 0.000001802 26 6 0.000004542 0.000006275 -0.000011933 27 6 0.000001936 0.000013662 0.000006054 28 6 0.000000037 -0.000010819 -0.000013878 29 6 -0.000008012 -0.000004718 0.000017484 30 6 -0.000000036 -0.000031641 -0.000011799 31 6 -0.000000799 -0.000000129 0.000026631 32 1 0.000001836 0.000005127 -0.000004814 33 1 0.000000132 0.000005627 -0.000004902 34 1 -0.000000615 -0.000000548 -0.000001880 35 1 0.000008385 0.000005832 0.000006412 36 1 0.000005121 0.000003095 -0.000002505 37 1 0.000000943 -0.000004972 -0.000005700 38 1 -0.000002342 -0.000003998 -0.000002175 39 1 -0.000000478 -0.000002097 0.000000235 40 1 -0.000000118 -0.000004125 0.000001710 41 1 0.000001805 0.000000228 -0.000002888 42 1 -0.000002135 0.000004376 -0.000001307 43 1 0.000009378 -0.000003440 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040999 RMS 0.000011939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022478 RMS 0.000006125 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= -3.97D-08 DEPred=-3.30D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.11D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00169 0.00407 0.00963 0.01169 Eigenvalues --- 0.01366 0.01447 0.01570 0.01742 0.01788 Eigenvalues --- 0.01808 0.01827 0.01868 0.02045 0.02082 Eigenvalues --- 0.02095 0.02143 0.02147 0.02173 0.02182 Eigenvalues --- 0.02188 0.02203 0.02206 0.02214 0.02345 Eigenvalues --- 0.02368 0.02382 0.02516 0.02521 0.02525 Eigenvalues --- 0.02650 0.02929 0.03323 0.04664 0.04999 Eigenvalues --- 0.05744 0.05797 0.06114 0.06666 0.06900 Eigenvalues --- 0.08420 0.08847 0.09257 0.11290 0.12634 Eigenvalues --- 0.12857 0.15637 0.15814 0.15967 0.15984 Eigenvalues --- 0.15994 0.16000 0.16005 0.16058 0.16313 Eigenvalues --- 0.16623 0.17756 0.18736 0.20431 0.21099 Eigenvalues --- 0.21998 0.22368 0.22842 0.23384 0.23693 Eigenvalues --- 0.23838 0.24128 0.24495 0.24677 0.24773 Eigenvalues --- 0.25009 0.25158 0.26049 0.26982 0.27253 Eigenvalues --- 0.29833 0.30349 0.30451 0.31918 0.32790 Eigenvalues --- 0.33460 0.33769 0.34349 0.34655 0.34941 Eigenvalues --- 0.34983 0.35177 0.35226 0.35308 0.35416 Eigenvalues --- 0.35432 0.35480 0.35600 0.35713 0.35896 Eigenvalues --- 0.35971 0.36282 0.36783 0.40270 0.41922 Eigenvalues --- 0.42483 0.42778 0.45672 0.45741 0.46517 Eigenvalues --- 0.47052 0.47739 0.48135 0.48668 0.50238 Eigenvalues --- 0.50789 0.51671 0.51967 0.53232 0.54549 Eigenvalues --- 0.55442 0.56898 0.58169 0.60954 0.63953 Eigenvalues --- 0.65763 0.71499 1.30879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.69848686D-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: 1.82635 -0.82635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00159896 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000184 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 3.29512 -0.00000 0.00003 -0.00001 0.00002 3.29514 R2 3.23903 0.00000 -0.00003 0.00001 -0.00002 3.23901 R3 2.53576 0.00002 -0.00003 0.00003 -0.00001 2.53576 R4 2.54986 -0.00002 0.00004 -0.00003 0.00001 2.54987 R5 1.84803 0.00000 -0.00004 0.00001 -0.00003 1.84800 R6 2.60616 0.00000 0.00002 0.00000 0.00002 2.60618 R7 2.56115 -0.00001 0.00004 -0.00001 0.00002 2.56117 R8 2.49879 0.00000 -0.00001 0.00001 0.00000 2.49879 R9 2.55187 -0.00002 0.00002 -0.00002 -0.00001 2.55186 R10 2.49598 0.00001 -0.00002 0.00001 -0.00001 2.49597 R11 2.53397 -0.00001 0.00001 -0.00001 0.00000 2.53397 R12 2.74945 -0.00000 -0.00001 -0.00000 -0.00001 2.74944 R13 2.45760 -0.00000 -0.00001 0.00000 -0.00001 2.45760 R14 2.60377 -0.00001 0.00002 -0.00002 0.00000 2.60378 R15 2.18840 -0.00001 0.00001 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00001 0.00000 -0.00000 2.04158 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86581 -0.00002 0.00005 -0.00005 0.00000 2.86581 R19 2.05412 0.00000 -0.00001 0.00000 -0.00000 2.05412 R20 2.06602 0.00001 -0.00002 0.00001 -0.00000 2.06602 R21 2.95065 0.00000 -0.00005 0.00002 -0.00003 2.95062 R22 2.77709 0.00001 -0.00005 0.00004 -0.00001 2.77707 R23 2.79911 0.00001 -0.00005 0.00002 -0.00003 2.79908 R24 2.78079 0.00002 -0.00008 0.00005 -0.00003 2.78076 R25 2.98119 -0.00001 0.00016 -0.00009 0.00007 2.98126 R26 2.54486 -0.00001 0.00001 -0.00001 0.00000 2.54486 R27 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R28 2.74527 -0.00000 -0.00001 0.00001 -0.00001 2.74526 R29 2.54432 -0.00001 0.00007 -0.00003 0.00003 2.54436 R30 2.05720 -0.00000 0.00001 -0.00001 0.00000 2.05720 R31 2.51906 -0.00001 0.00006 -0.00003 0.00002 2.51909 R32 2.79262 0.00000 -0.00001 0.00001 -0.00001 2.79261 R33 2.05128 0.00000 -0.00001 0.00001 -0.00000 2.05128 R34 2.58555 -0.00000 0.00001 -0.00000 0.00001 2.58555 R35 2.04118 0.00000 -0.00001 -0.00000 -0.00001 2.04117 R36 2.78765 -0.00000 0.00001 0.00000 0.00001 2.78766 R37 2.64828 -0.00001 0.00001 -0.00001 0.00001 2.64829 R38 2.64712 -0.00002 0.00002 -0.00002 0.00000 2.64712 R39 2.61851 0.00001 -0.00000 0.00001 0.00000 2.61852 R40 2.04940 0.00000 -0.00001 0.00000 -0.00001 2.04939 R41 2.64610 -0.00001 0.00001 -0.00001 -0.00000 2.64610 R42 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04856 R43 2.64386 -0.00001 0.00001 -0.00001 -0.00000 2.64385 R44 2.71729 0.00002 -0.00002 0.00002 -0.00000 2.71729 R45 2.62072 0.00002 -0.00001 0.00002 0.00001 2.62073 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R47 2.04732 0.00000 -0.00001 0.00001 -0.00001 2.04731 A1 1.55374 -0.00001 0.00000 -0.00002 -0.00002 1.55372 A2 1.87030 0.00000 0.00000 0.00003 0.00003 1.87034 A3 1.79485 -0.00002 -0.00002 -0.00003 -0.00005 1.79480 A4 1.79505 -0.00001 -0.00001 -0.00001 -0.00002 1.79503 A5 1.91223 0.00001 -0.00000 0.00000 -0.00000 1.91223 A6 2.09735 0.00001 -0.00006 0.00002 -0.00004 2.09731 A7 2.27358 -0.00001 0.00006 -0.00002 0.00004 2.27363 A8 1.94935 0.00000 0.00001 -0.00000 0.00001 1.94935 A9 1.99849 0.00002 0.00002 0.00002 0.00004 1.99853 A10 2.15971 -0.00001 0.00000 -0.00003 -0.00003 2.15969 A11 2.12498 -0.00000 -0.00002 0.00001 -0.00001 2.12497 A12 1.92413 0.00001 0.00001 0.00002 0.00003 1.92416 A13 2.21706 -0.00001 0.00004 -0.00004 0.00000 2.21706 A14 2.14199 0.00000 -0.00005 0.00002 -0.00003 2.14196 A15 1.92393 -0.00000 -0.00001 -0.00001 -0.00002 1.92392 A16 1.88836 -0.00000 0.00004 -0.00001 0.00003 1.88838 A17 1.90419 -0.00000 -0.00001 -0.00001 -0.00001 1.90418 A18 1.96334 -0.00000 0.00001 0.00000 0.00001 1.96335 A19 1.87309 0.00000 -0.00002 0.00001 -0.00001 1.87308 A20 1.91036 -0.00000 0.00000 0.00000 0.00000 1.91036 A21 1.97962 -0.00001 -0.00000 -0.00002 -0.00002 1.97960 A22 2.00530 0.00000 -0.00001 0.00001 -0.00000 2.00530 A23 2.00203 0.00000 -0.00004 0.00001 -0.00002 2.00201 A24 2.11729 0.00001 -0.00007 0.00004 -0.00002 2.11727 A25 2.10881 0.00000 0.00006 -0.00001 0.00005 2.10886 A26 2.03152 0.00000 0.00007 -0.00001 0.00006 2.03158 A27 2.14734 -0.00001 0.00009 -0.00009 0.00000 2.14734 A28 1.94787 0.00000 0.00003 -0.00001 0.00002 1.94789 A29 2.07697 0.00000 -0.00004 0.00003 -0.00000 2.07696 A30 2.10624 -0.00000 -0.00014 0.00006 -0.00008 2.10616 A31 2.10002 -0.00000 -0.00001 0.00000 -0.00000 2.10002 A32 2.08558 0.00000 -0.00002 0.00000 -0.00001 2.08557 A33 2.09749 0.00000 0.00002 -0.00001 0.00002 2.09751 A34 2.10956 -0.00001 0.00003 -0.00003 -0.00000 2.10956 A35 2.07421 0.00001 -0.00000 0.00002 0.00001 2.07422 A36 2.08187 0.00000 -0.00002 0.00001 -0.00002 2.08186 A37 2.01856 -0.00001 0.00014 -0.00008 0.00006 2.01862 A38 2.06483 0.00001 -0.00010 0.00007 -0.00003 2.06480 A39 2.18058 -0.00001 -0.00001 -0.00002 -0.00003 2.18055 A40 2.15179 0.00002 -0.00022 0.00012 -0.00011 2.15169 A41 2.06025 0.00001 -0.00006 0.00002 -0.00005 2.06020 A42 2.12840 0.00001 -0.00007 0.00005 -0.00001 2.12838 A43 2.08623 -0.00001 0.00015 -0.00008 0.00007 2.08630 A44 2.18397 0.00000 0.00001 0.00001 0.00001 2.18398 A45 2.03191 -0.00001 0.00004 -0.00003 0.00001 2.03192 A46 2.12874 -0.00000 -0.00005 0.00002 -0.00003 2.12871 A47 1.93476 -0.00000 -0.00003 -0.00001 -0.00004 1.93472 A48 1.94945 0.00000 0.00002 0.00000 0.00002 1.94947 A49 1.99289 0.00000 -0.00001 0.00002 0.00001 1.99290 A50 2.19242 0.00001 -0.00001 0.00001 -0.00001 2.19241 A51 2.09780 -0.00001 0.00003 -0.00002 0.00000 2.09781 A52 1.93197 0.00001 0.00002 0.00002 0.00004 1.93201 A53 2.10061 -0.00001 -0.00002 -0.00004 -0.00005 2.10055 A54 2.25060 0.00000 -0.00000 0.00002 0.00002 2.25062 A55 1.99677 -0.00001 -0.00002 -0.00001 -0.00003 1.99674 A56 2.07863 -0.00000 -0.00000 -0.00001 -0.00001 2.07862 A57 2.20777 0.00001 0.00002 0.00002 0.00004 2.20781 A58 2.11626 0.00001 0.00001 0.00001 0.00002 2.11628 A59 2.08752 -0.00000 0.00000 0.00000 0.00000 2.08752 A60 2.07941 -0.00001 -0.00001 -0.00001 -0.00002 2.07938 A61 2.10647 0.00000 0.00001 0.00001 0.00001 2.10648 A62 2.10105 -0.00000 0.00004 -0.00000 0.00003 2.10108 A63 2.07565 -0.00000 -0.00004 -0.00000 -0.00005 2.07560 A64 2.08700 0.00000 -0.00000 0.00001 0.00000 2.08700 A65 2.10222 -0.00000 -0.00001 -0.00000 -0.00001 2.10221 A66 2.09396 -0.00000 0.00001 -0.00001 0.00001 2.09396 A67 2.10023 -0.00001 0.00001 -0.00001 -0.00000 2.10022 A68 2.09085 0.00000 -0.00002 0.00001 -0.00000 2.09084 A69 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A70 2.08719 0.00000 -0.00001 0.00001 -0.00001 2.08719 A71 2.09348 -0.00000 0.00001 -0.00000 0.00000 2.09349 A72 2.10251 -0.00000 0.00000 -0.00000 0.00000 2.10251 A73 2.10606 0.00000 0.00002 0.00000 0.00002 2.10608 A74 2.07848 -0.00000 -0.00001 -0.00000 -0.00001 2.07847 A75 2.09864 -0.00000 -0.00001 -0.00000 -0.00001 2.09863 A76 3.14166 0.00001 0.00001 0.00004 0.00005 3.14171 A77 3.14166 -0.00001 0.00010 -0.00019 -0.00009 3.14156 D1 0.00864 -0.00000 0.00004 -0.00017 -0.00012 0.00851 D2 3.13746 -0.00000 0.00005 -0.00009 -0.00004 3.13742 D3 -0.00960 0.00000 0.00001 0.00017 0.00018 -0.00942 D4 3.12902 0.00000 0.00028 0.00006 0.00034 3.12936 D5 -0.89830 -0.00000 0.00011 0.00010 0.00021 -0.89809 D6 1.64348 0.00000 -0.00003 0.00017 0.00014 1.64362 D7 2.86297 -0.00000 0.00005 0.00012 0.00017 2.86314 D8 -0.00661 -0.00001 0.00010 -0.00030 -0.00020 -0.00680 D9 3.13460 0.00000 -0.00002 0.00000 -0.00002 3.13459 D10 0.00543 0.00000 -0.00008 0.00023 0.00016 0.00558 D11 -3.13171 0.00000 -0.00006 0.00010 0.00004 -3.13168 D12 -0.00124 -0.00001 0.00003 -0.00007 -0.00005 -0.00129 D13 3.13380 -0.00001 0.00012 -0.00017 -0.00004 3.13376 D14 0.00496 0.00001 -0.00008 0.00023 0.00015 0.00511 D15 -3.13626 0.00000 0.00003 -0.00006 -0.00002 -3.13629 D16 -0.00281 0.00000 0.00004 -0.00011 -0.00007 -0.00289 D17 3.13455 0.00000 0.00002 0.00002 0.00004 3.13459 D18 -3.13699 0.00000 -0.00008 -0.00000 -0.00008 -3.13707 D19 0.00038 0.00000 -0.00009 0.00013 0.00003 0.00041 D20 -0.82726 0.00000 -0.00038 0.00003 -0.00036 -0.82762 D21 -2.98078 0.00000 -0.00041 0.00003 -0.00037 -2.98116 D22 1.22540 0.00000 -0.00042 0.00004 -0.00039 1.22501 D23 2.30625 0.00000 -0.00026 -0.00009 -0.00035 2.30590 D24 0.15273 0.00000 -0.00028 -0.00008 -0.00037 0.15236 D25 -1.92428 0.00000 -0.00030 -0.00008 -0.00038 -1.92466 D26 -0.00508 0.00000 -0.00008 0.00012 0.00004 -0.00504 D27 -3.13466 0.00000 -0.00009 0.00005 -0.00004 -3.13470 D28 -0.00264 0.00000 0.00009 0.00001 0.00011 -0.00253 D29 -3.13773 -0.00000 0.00003 -0.00004 -0.00002 -3.13775 D30 1.20891 0.00000 0.00012 -0.00008 0.00004 1.20896 D31 -1.29002 -0.00000 0.00025 -0.00014 0.00011 -1.28991 D32 -2.59430 0.00000 0.00014 -0.00009 0.00005 -2.59425 D33 -2.96505 -0.00000 0.00016 -0.00009 0.00007 -2.96498 D34 0.81920 -0.00000 0.00029 -0.00015 0.00014 0.81934 D35 -0.48507 -0.00000 0.00018 -0.00010 0.00008 -0.48499 D36 -0.86286 0.00000 0.00015 -0.00008 0.00008 -0.86279 D37 2.92138 -0.00000 0.00028 -0.00014 0.00014 2.92153 D38 1.61711 0.00000 0.00017 -0.00009 0.00008 1.61719 D39 -0.04036 0.00000 0.00009 -0.00006 0.00003 -0.04034 D40 -2.56054 0.00000 -0.00025 0.00012 -0.00012 -2.56067 D41 2.44987 -0.00000 -0.00004 -0.00001 -0.00005 2.44982 D42 -0.07031 0.00000 -0.00037 0.00017 -0.00020 -0.07051 D43 0.07515 -0.00000 -0.00012 0.00004 -0.00008 0.07507 D44 2.67020 -0.00000 0.00004 -0.00001 0.00004 2.67023 D45 -2.39697 0.00000 -0.00015 0.00007 -0.00008 -2.39705 D46 0.19808 0.00000 0.00001 0.00002 0.00003 0.19811 D47 -2.86809 0.00000 -0.00021 0.00014 -0.00007 -2.86816 D48 0.28827 0.00000 -0.00020 0.00013 -0.00007 0.28820 D49 -0.27916 -0.00000 0.00011 -0.00005 0.00006 -0.27910 D50 2.87720 -0.00000 0.00012 -0.00007 0.00005 2.87725 D51 2.30193 -0.00000 -0.00018 0.00010 -0.00007 2.30185 D52 -0.82490 -0.00000 -0.00016 0.00009 -0.00008 -0.82498 D53 0.05849 -0.00000 0.00006 -0.00006 -0.00000 0.05849 D54 3.06465 -0.00000 0.00023 -0.00016 0.00008 3.06472 D55 -2.48765 0.00000 -0.00027 0.00011 -0.00016 -2.48781 D56 0.51851 -0.00000 -0.00010 0.00002 -0.00008 0.51843 D57 1.22512 0.00000 -0.00002 -0.00004 -0.00006 1.22506 D58 -2.05191 -0.00000 0.00016 -0.00013 0.00002 -2.05189 D59 -0.20768 -0.00000 0.00009 -0.00003 0.00005 -0.20762 D60 -2.55953 0.00000 0.00014 -0.00005 0.00009 -2.55944 D61 2.32167 -0.00000 -0.00017 0.00011 -0.00005 2.32162 D62 -0.03018 0.00000 -0.00011 0.00010 -0.00001 -0.03020 D63 3.13351 0.00000 -0.00001 0.00005 0.00003 3.13354 D64 -0.21050 0.00000 -0.00001 -0.00000 -0.00001 -0.21051 D65 -0.02295 0.00000 -0.00002 0.00006 0.00004 -0.02291 D66 2.91623 -0.00000 -0.00002 0.00001 -0.00001 2.91622 D67 -2.83461 -0.00000 -0.00002 -0.00001 -0.00002 -2.83463 D68 0.50587 0.00000 -0.00016 0.00012 -0.00003 0.50583 D69 0.50528 0.00000 -0.00003 0.00005 0.00002 0.50530 D70 -2.43743 0.00001 -0.00017 0.00018 0.00001 -2.43742 D71 -0.26941 -0.00000 0.00000 -0.00007 -0.00007 -0.26948 D72 2.65836 -0.00000 0.00014 -0.00019 -0.00005 2.65831 D73 2.74893 -0.00000 0.00024 -0.00006 0.00018 2.74911 D74 -0.25175 0.00000 0.00006 0.00004 0.00010 -0.25166 D75 -0.11669 0.00000 0.00024 -0.00003 0.00021 -0.11648 D76 3.01142 0.00000 0.00025 0.00005 0.00030 3.01172 D77 1.20353 0.00000 0.00015 0.00001 0.00017 1.20370 D78 -1.95154 0.00001 0.00016 0.00010 0.00026 -1.95129 D79 -2.73360 0.00000 0.00008 0.00002 0.00010 -2.73350 D80 0.39451 0.00000 0.00008 0.00011 0.00019 0.39470 D81 0.00909 -0.00000 -0.00006 -0.00014 -0.00020 0.00889 D82 -3.13957 -0.00000 0.00001 -0.00008 -0.00006 -3.13963 D83 -3.12920 -0.00000 -0.00036 -0.00002 -0.00038 -3.12958 D84 0.00532 0.00000 -0.00028 0.00004 -0.00024 0.00508 D85 -3.03345 -0.00000 -0.00279 -0.00003 -0.00282 -3.03627 D86 0.10921 -0.00000 -0.00274 -0.00005 -0.00279 0.10642 D87 0.11550 -0.00000 -0.00286 -0.00009 -0.00296 0.11255 D88 -3.02502 -0.00000 -0.00281 -0.00012 -0.00293 -3.02795 D89 -3.13411 -0.00000 -0.00010 -0.00003 -0.00012 -3.13424 D90 0.01503 -0.00000 -0.00031 -0.00002 -0.00034 0.01470 D91 0.00641 -0.00000 -0.00015 -0.00001 -0.00015 0.00626 D92 -3.12763 -0.00000 -0.00036 -0.00000 -0.00036 -3.12799 D93 3.13552 0.00000 0.00007 0.00003 0.00010 3.13562 D94 -0.00481 0.00000 0.00006 0.00002 0.00008 -0.00473 D95 -0.00502 0.00000 0.00012 0.00001 0.00012 -0.00490 D96 3.13784 0.00000 0.00010 0.00000 0.00011 3.13794 D97 -0.00328 0.00000 0.00008 -0.00000 0.00008 -0.00321 D98 -3.14120 0.00000 -0.00003 0.00001 -0.00003 -3.14122 D99 3.13086 0.00000 0.00029 -0.00001 0.00029 3.13115 D100 -0.00705 0.00000 0.00018 0.00000 0.00018 -0.00687 D101 -0.00129 0.00000 0.00001 0.00001 0.00002 -0.00127 D102 -3.14085 0.00000 -0.00004 0.00002 -0.00003 -3.14087 D103 3.13664 0.00000 0.00013 0.00000 0.00013 3.13677 D104 -0.00292 0.00000 0.00007 0.00001 0.00008 -0.00284 D105 0.00265 -0.00000 -0.00004 -0.00001 -0.00005 0.00260 D106 -3.14022 -0.00000 -0.00003 -0.00000 -0.00004 -3.14026 D107 -3.14097 -0.00000 0.00002 -0.00002 -0.00000 -3.14098 D108 -0.00067 -0.00000 0.00002 -0.00001 0.00001 -0.00065 D109 0.00054 0.00000 -0.00003 0.00000 -0.00002 0.00052 D110 3.14085 0.00000 -0.00001 0.00001 -0.00001 3.14085 D111 -3.13976 -0.00000 -0.00003 -0.00001 -0.00004 -3.13980 D112 0.00055 -0.00000 -0.00002 -0.00000 -0.00002 0.00053 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.009207 0.000006 NO RMS Displacement 0.001599 0.000004 NO Predicted change in Energy=-2.349276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634165 5.304937 7.293376 2 9 0 -1.108180 7.929251 3.832214 3 9 0 3.896317 9.619249 3.891113 4 8 0 3.109823 5.623943 4.903548 5 1 0 3.252020 5.387134 3.965452 6 7 0 5.258605 7.456457 0.953305 7 7 0 4.346457 6.053133 2.458361 8 7 0 4.951166 7.085570 3.084420 9 7 0 2.052981 7.542501 8.479892 10 7 0 -0.386086 9.409574 15.450494 11 6 0 4.554170 6.321379 1.181866 12 6 0 5.486465 7.911522 2.173749 13 6 0 4.938797 7.168312 4.536954 14 6 0 3.537835 6.925094 5.064201 15 6 0 2.419962 8.006483 4.926604 16 6 0 1.064081 7.513196 4.591591 17 6 0 0.120884 8.365736 4.147622 18 6 0 0.352100 9.796401 4.248422 19 6 0 1.640691 10.183621 4.199146 20 6 0 2.663420 9.345046 4.365956 21 6 0 3.073331 7.576759 6.296753 22 6 0 2.291353 6.918520 7.364032 23 6 0 0.998420 5.526474 8.869631 24 6 0 1.319817 6.766308 9.350806 25 6 0 0.952461 7.318420 10.668509 26 6 0 0.317630 6.528500 11.636485 27 6 0 -0.030085 7.061485 12.867368 28 6 0 0.260081 8.402565 13.146690 29 6 0 0.898294 9.201177 12.191550 30 6 0 1.240220 8.657462 10.962421 31 6 0 -0.097851 8.960279 14.422807 32 1 0 4.184523 5.676428 0.397922 33 1 0 6.017184 8.813086 2.443408 34 1 0 0.832064 6.463102 4.719391 35 1 0 -0.479746 10.434283 4.542087 36 1 0 3.701904 8.369333 6.690466 37 1 0 0.429103 4.740616 9.343981 38 1 0 0.096734 5.486032 11.435029 39 1 0 -0.520736 6.446745 13.613376 40 1 0 1.121104 10.238480 12.414919 41 1 0 1.734083 9.266417 10.214753 42 1 0 5.328329 8.141420 4.824843 43 1 0 5.581110 6.383569 4.945486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136839 0.000000 3 F 5.941885 5.282476 0.000000 4 O 2.826766 4.924810 4.195958 0.000000 5 H 3.701255 5.048906 4.281523 0.977917 0.000000 6 N 7.613285 7.003399 3.894125 4.855903 4.169114 7 N 5.594076 5.929617 3.869443 2.773519 1.978047 8 N 5.646986 6.163333 2.860592 2.972561 2.558906 9 N 2.567083 5.634130 5.363549 4.193806 5.144265 10 N 9.352435 11.734445 12.328918 11.738418 12.701261 11 C 6.849097 6.455370 4.318418 4.052588 3.211972 12 C 6.917013 6.800012 2.897282 4.281734 3.817785 13 C 4.689416 6.135277 2.740614 2.421697 2.518815 14 C 3.349341 4.910354 2.960255 1.379129 1.911612 15 C 3.676606 3.694785 2.419273 2.480511 2.911550 16 C 3.535681 2.338477 3.598289 2.802080 3.114364 17 C 4.642658 1.341864 3.986349 4.125846 4.325421 18 C 5.575722 2.406636 3.566585 5.044168 5.285002 19 C 5.777184 3.573949 2.345474 4.842023 5.065301 20 C 5.094275 4.063782 1.349332 3.786145 4.021433 21 C 2.868036 4.866543 3.261314 2.399133 3.203334 22 C 1.743714 5.005211 4.683056 2.898242 3.849464 23 C 1.714010 5.965457 7.066417 4.494145 5.398991 24 C 2.543116 6.140233 6.677264 4.928206 5.885368 25 C 3.988779 7.166191 7.739069 6.384375 7.344985 26 C 4.700316 8.056158 9.074718 7.344862 8.292051 27 C 6.076559 9.140531 10.125805 8.680321 9.634301 28 C 6.763482 9.426326 10.018395 9.153751 10.116306 29 C 6.301929 8.690353 8.835167 8.414419 9.367798 30 C 4.985630 7.542222 7.614675 7.029053 7.981225 31 C 8.196963 10.688519 11.282916 10.584734 11.547522 32 H 7.361359 6.699424 5.275536 4.632321 3.698719 33 H 7.418905 7.313054 2.691436 4.967461 4.658315 34 H 2.934298 2.588672 4.476265 2.434396 2.753601 35 H 6.192608 2.678439 4.498663 6.012905 6.303356 36 H 3.745607 5.612503 3.071882 3.328784 4.064678 37 H 2.444507 6.550588 8.096690 5.261556 6.108634 38 H 4.421514 8.076134 9.403774 7.194301 8.109266 39 H 6.774196 9.910300 11.139907 9.472015 10.413400 40 H 7.129746 9.163246 8.985573 9.037126 9.973457 41 H 4.923186 7.113598 6.692396 6.585528 7.510442 42 H 5.271256 6.516055 2.259754 3.356435 3.554674 43 H 4.717458 6.955221 3.797348 2.585740 2.716249 6 7 8 9 10 6 N 0.000000 7 N 2.250895 0.000000 8 N 2.184887 1.350388 0.000000 9 N 8.181255 6.613402 6.141610 0.000000 10 N 15.679467 14.228780 13.667737 7.617369 0.000000 11 C 1.355312 1.320811 2.088374 7.810779 15.412230 12 C 1.322305 2.198689 1.340919 7.189744 14.594621 13 C 3.609410 2.432085 1.454941 4.900481 12.348401 14 C 4.488080 2.864365 2.437783 3.775305 11.377385 15 C 4.914014 3.690418 3.263237 3.602194 10.981568 16 C 5.552871 4.178091 4.190925 4.012189 11.118229 17 C 6.117730 5.104626 5.108898 4.814485 11.362286 18 C 6.356644 5.759450 5.463965 5.087081 11.233030 19 C 5.573348 5.235688 4.669023 5.046809 11.458613 20 C 4.684863 4.160316 3.461409 4.532800 11.496549 21 C 5.774282 4.321520 3.753213 2.410059 9.955790 22 C 7.084588 5.388688 5.041586 1.300506 8.874959 23 C 9.194685 7.251973 7.177997 2.308324 7.765506 24 C 9.300988 7.561412 7.249566 1.377858 6.863174 25 C 10.627658 8.973666 8.576844 2.459960 5.388137 26 C 11.806976 10.034709 9.742576 3.742154 4.831404 27 C 13.041133 11.336592 10.978137 4.880623 3.508960 28 C 13.212078 11.681553 11.179894 5.072791 2.595980 29 C 12.180087 10.795137 10.190259 4.226218 3.509099 30 C 10.852291 9.420736 8.849003 2.840188 4.832530 31 C 14.573283 13.090124 12.552534 6.477223 1.158053 32 H 2.151884 2.100842 3.129008 8.564107 16.168079 33 H 2.153204 3.226281 2.128756 7.332696 14.510064 34 H 5.896136 4.198963 4.475220 4.098427 11.194738 35 H 7.394287 6.843145 6.544729 5.503037 10.956831 36 H 6.014290 4.867335 4.026446 2.569950 9.722749 37 H 10.055015 8.029951 8.070313 3.351743 7.730020 38 H 11.848799 9.947981 9.790643 4.097414 5.634825 39 H 13.953412 12.176981 11.883127 5.846141 3.488766 40 H 12.499087 11.271782 10.567328 4.860158 3.489044 41 H 10.073363 8.792685 8.120799 2.466441 5.650539 42 H 3.932282 3.305337 2.070300 4.944289 12.131250 43 H 4.146397 2.796309 2.086432 5.126679 12.454691 11 12 13 14 15 11 C 0.000000 12 C 2.093218 0.000000 13 C 3.481644 2.537131 0.000000 14 C 4.058317 3.622832 1.516522 0.000000 15 C 4.627903 4.121974 2.683075 1.561401 0.000000 16 C 5.022686 5.055898 3.890418 2.586248 1.481208 17 C 5.712191 5.735150 4.979728 3.819832 2.453902 18 C 6.255952 5.849679 5.294138 4.365639 2.817764 19 C 5.701688 4.904553 4.481485 3.868523 2.424126 20 C 4.780787 3.851019 3.153531 2.666143 1.471514 21 C 5.470917 4.788991 2.596861 1.469563 1.577612 22 C 6.610303 6.175260 3.881203 2.615910 2.672313 23 C 8.507465 8.406297 6.082294 4.783938 4.870183 24 C 8.797191 8.377506 6.035876 4.829057 4.724606 25 C 10.196215 9.647274 7.315011 6.184427 5.966277 26 C 11.282297 10.870739 8.495169 7.329524 7.185174 27 C 12.574343 12.062685 9.700361 8.581263 8.363700 28 C 12.881287 12.163949 9.876302 8.846085 8.508336 29 C 11.952900 11.093731 8.891067 7.933905 7.518125 30 C 10.587672 9.789166 7.561988 6.562707 6.184387 31 C 14.280323 13.502736 11.238731 10.244203 9.870510 32 H 1.080355 3.137556 4.463880 4.873554 5.389972 33 H 3.152856 1.080368 2.872478 4.071884 4.444871 34 H 5.136949 5.499242 4.170835 2.766501 2.224046 35 H 7.317607 6.897030 6.326706 5.359848 3.801365 36 H 5.938447 4.878010 2.758618 2.181166 2.210486 37 H 9.280900 9.329725 7.024141 5.722995 5.843168 38 H 11.211329 10.986515 8.594131 7.382380 7.355926 39 H 13.428061 13.003734 10.616431 9.475717 9.302714 40 H 12.381886 11.373331 9.277018 8.417373 7.921092 41 H 9.910560 8.976294 6.849062 5.938309 5.479269 42 H 4.145257 2.665738 1.086994 2.177754 2.913274 43 H 3.901706 3.166405 1.093291 2.117148 3.553458 16 17 18 19 20 16 C 0.000000 17 C 1.346682 0.000000 18 C 2.416135 1.452730 0.000000 19 C 2.760011 2.370057 1.346415 0.000000 20 C 2.442227 2.733350 2.357909 1.333044 0.000000 21 C 2.636039 3.736066 4.065411 3.639800 2.650065 22 C 3.089703 4.141336 4.663682 4.593555 3.874910 23 C 4.717309 5.579323 6.324996 6.626836 6.134885 24 C 4.824248 5.573933 6.012674 6.190362 5.770952 25 C 6.081063 6.656603 6.907846 7.108846 6.837893 26 C 7.152436 7.713443 8.078603 8.391925 8.142251 27 C 8.360007 8.818040 9.050527 9.363615 9.205630 28 C 8.638699 9.000220 9.007242 9.226960 9.152355 29 C 7.786921 8.124476 7.984103 8.086710 8.023484 30 C 6.475171 6.912271 6.867584 6.944884 6.783187 31 C 10.004846 10.294695 10.218593 10.442334 10.436135 32 H 5.540553 6.148641 6.818211 6.421462 5.614072 33 H 5.553164 6.153927 6.026456 4.910670 3.902167 34 H 1.082988 2.110145 3.400450 3.842758 3.432839 35 H 3.304331 2.189805 1.088623 2.162566 3.331208 36 H 3.477982 4.392013 4.384209 3.707684 2.726503 37 H 5.538556 6.343393 7.178552 7.587066 7.139586 38 H 7.202624 7.835788 8.384021 8.764083 8.452909 39 H 9.221798 9.679602 9.984207 10.356820 10.200676 40 H 8.284618 8.535561 8.214528 8.232369 8.243954 41 H 5.928123 6.342217 6.147184 6.085846 5.922692 42 H 4.316582 5.256085 5.275802 4.261544 2.959905 43 H 4.669566 5.863415 6.282982 5.524881 4.197513 21 22 23 24 25 21 C 0.000000 22 C 1.477787 0.000000 23 C 3.889554 2.424107 0.000000 24 C 3.613707 2.216826 1.368216 0.000000 25 C 4.865910 3.587773 2.539516 1.475168 0.000000 26 C 6.099629 4.722451 3.020432 2.507042 1.401414 27 C 7.284894 5.974631 4.404086 3.778303 2.422063 28 C 7.451039 6.306155 5.206753 4.267214 2.792157 29 C 6.489851 5.518702 4.954656 3.765116 2.422264 30 C 5.128028 4.132457 3.773767 2.485981 1.400794 31 C 8.831947 7.726796 6.620467 5.705128 4.230084 32 H 6.296206 7.324860 9.052270 9.463007 10.891617 33 H 5.004302 6.456295 8.791254 8.600389 9.774341 34 H 2.958307 3.054678 4.257868 4.666887 6.011495 35 H 4.885555 5.291781 6.708144 6.310011 7.020888 36 H 1.085490 2.132652 4.487698 3.914260 4.948604 37 H 4.931657 3.483021 1.080140 2.212882 2.945055 38 H 6.295487 4.841631 2.719548 2.734781 2.162745 39 H 8.229655 6.869113 5.065358 4.653951 3.406225 40 H 6.951828 6.156547 5.898061 4.635111 3.406632 41 H 4.472053 3.734941 4.041996 2.677418 2.147446 42 H 2.751432 4.143210 6.476601 6.200277 7.346699 43 H 3.088459 4.118014 6.093814 6.141005 7.419658 26 27 28 29 30 26 C 0.000000 27 C 1.385659 0.000000 28 C 2.407519 1.400254 0.000000 29 C 2.790783 2.428353 1.399067 0.000000 30 C 2.416198 2.790993 2.407630 1.386831 0.000000 31 C 3.721527 2.455484 1.437927 2.455370 3.722419 32 H 11.915712 13.235119 13.614851 12.740205 11.365039 33 H 11.055176 12.177705 12.160305 11.017256 9.768172 34 H 6.936505 8.215283 8.666490 7.958304 6.630024 35 H 8.137655 8.993790 8.872114 7.869805 6.880120 36 H 6.269376 7.334325 7.316425 6.230098 4.938876 37 H 2.909387 4.244000 5.281954 5.312758 4.314967 38 H 1.084490 2.133009 3.385650 3.875193 3.404245 39 H 2.148870 1.084054 2.157012 3.409124 3.875023 40 H 3.874982 3.409288 2.155791 1.084221 2.150246 41 H 3.394680 3.874323 3.393402 2.147214 1.083390 42 H 8.608547 9.724251 9.747229 8.661217 7.392482 43 H 8.514381 9.731459 9.982457 9.075964 7.759988 31 32 33 34 35 31 C 0.000000 32 H 15.027302 0.000000 33 H 13.450700 4.169086 0.000000 34 H 10.062649 5.525661 6.130905 0.000000 35 H 9.997357 7.846445 7.017324 4.185996 0.000000 36 H 8.635766 6.861543 4.857463 3.969237 5.134759 37 H 6.624025 9.747353 9.768805 4.951380 7.503468 38 H 4.586401 11.771321 11.268108 6.826065 8.504714 39 H 2.674297 14.049237 13.157209 8.996294 9.909108 40 H 2.674184 13.213821 11.199749 8.576606 8.036326 41 H 4.599719 10.736054 8.885059 6.234679 6.200330 42 H 11.055988 5.194430 2.568441 4.800445 6.250672 43 H 11.345027 4.809453 3.514699 4.755090 7.301026 36 37 38 39 40 36 H 0.000000 37 H 5.560571 0.000000 38 H 6.619785 2.244682 0.000000 39 H 8.333890 4.694764 2.459560 0.000000 40 H 6.551610 6.335301 4.959363 4.302231 0.000000 41 H 4.134934 4.789999 4.296661 4.958366 2.482212 42 H 2.485508 7.482679 8.838282 10.692137 8.927914 43 H 3.243398 6.970597 8.543894 10.600417 9.515483 41 42 43 41 H 0.000000 42 H 6.575360 0.000000 43 H 7.132714 1.780026 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277404 0.0637675 0.0618868 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3681796694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.002157 -0.001526 0.001025 Rot= 1.000000 0.000031 -0.000011 -0.000083 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 918 277. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2766 82. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408545 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011298 -0.000000303 -0.000000869 2 9 -0.000016241 -0.000009132 -0.000003525 3 9 -0.000019789 0.000001077 0.000006496 4 8 0.000006706 0.000007362 0.000010863 5 1 -0.000001734 -0.000001009 -0.000018623 6 7 -0.000021946 0.000000276 -0.000007867 7 7 -0.000000390 0.000010773 0.000010084 8 7 -0.000013384 -0.000016256 -0.000019805 9 7 -0.000010467 -0.000008097 -0.000000179 10 7 0.000003532 -0.000008960 -0.000011800 11 6 0.000014931 0.000009370 -0.000001338 12 6 0.000019730 -0.000011707 0.000031860 13 6 -0.000018901 -0.000000527 0.000010456 14 6 0.000015686 -0.000000754 -0.000023337 15 6 -0.000015098 -0.000004599 0.000039045 16 6 -0.000012855 -0.000004855 -0.000005164 17 6 0.000036070 0.000018173 0.000006222 18 6 -0.000000215 0.000009149 -0.000005297 19 6 -0.000016648 -0.000040873 0.000009368 20 6 0.000036658 0.000047585 -0.000024395 21 6 -0.000007691 0.000004281 -0.000000228 22 6 -0.000011099 -0.000009334 0.000000032 23 6 0.000000270 0.000014500 0.000005594 24 6 0.000004109 0.000001443 -0.000003341 25 6 0.000004105 0.000008249 0.000003257 26 6 0.000002994 0.000009468 -0.000006914 27 6 0.000004943 0.000010490 -0.000002110 28 6 0.000001781 -0.000010229 -0.000009195 29 6 -0.000008311 -0.000010338 0.000014549 30 6 -0.000000427 -0.000027420 -0.000010659 31 6 -0.000006804 0.000007961 0.000027257 32 1 0.000000046 0.000004113 -0.000005910 33 1 0.000000989 0.000007263 -0.000006067 34 1 -0.000001913 -0.000000639 -0.000000727 35 1 0.000007629 0.000007146 0.000004257 36 1 0.000005960 0.000002710 -0.000001054 37 1 -0.000001146 -0.000005860 -0.000005583 38 1 -0.000002599 -0.000005784 -0.000003534 39 1 -0.000001015 -0.000002332 0.000001639 40 1 -0.000000022 -0.000002558 0.000002300 41 1 0.000001913 0.000000184 -0.000003260 42 1 -0.000001984 0.000003516 -0.000002116 43 1 0.000011329 -0.000003525 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047585 RMS 0.000012603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026829 RMS 0.000006440 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= -3.22D-08 DEPred=-2.35D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.97D-03 DXMaxT set to 3.37D-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 --- 0.00027 0.00162 0.00389 0.00968 0.01195 Eigenvalues --- 0.01354 0.01448 0.01560 0.01737 0.01789 Eigenvalues --- 0.01807 0.01859 0.01866 0.02043 0.02080 Eigenvalues --- 0.02095 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02338 0.02366 Eigenvalues --- 0.02381 0.02499 0.02517 0.02522 0.02617 Eigenvalues --- 0.02790 0.02931 0.03457 0.04651 0.05544 Eigenvalues --- 0.05777 0.05863 0.06381 0.06864 0.06939 Eigenvalues --- 0.08375 0.08880 0.09246 0.11264 0.12701 Eigenvalues --- 0.12882 0.15472 0.15817 0.15979 0.15992 Eigenvalues --- 0.16000 0.16000 0.16006 0.16060 0.16336 Eigenvalues --- 0.16553 0.17710 0.18553 0.20375 0.21193 Eigenvalues --- 0.22001 0.22428 0.22814 0.23457 0.23648 Eigenvalues --- 0.23770 0.24175 0.24429 0.24659 0.24825 Eigenvalues --- 0.25003 0.25171 0.26046 0.26669 0.27554 Eigenvalues --- 0.29514 0.30348 0.30547 0.31094 0.32985 Eigenvalues --- 0.33406 0.34115 0.34410 0.34680 0.34963 Eigenvalues --- 0.35037 0.35200 0.35240 0.35302 0.35410 Eigenvalues --- 0.35437 0.35546 0.35600 0.35751 0.35884 Eigenvalues --- 0.35965 0.36138 0.37946 0.40071 0.41909 Eigenvalues --- 0.42499 0.43423 0.45743 0.46307 0.46628 Eigenvalues --- 0.47646 0.47986 0.48126 0.48700 0.50303 Eigenvalues --- 0.51166 0.51659 0.52122 0.53053 0.54764 Eigenvalues --- 0.55583 0.56817 0.58196 0.60486 0.63356 Eigenvalues --- 0.64251 0.78629 1.31669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.33889795D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00337859 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000820 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 3.29514 -0.00001 0.00005 -0.00002 0.00003 3.29517 R2 3.23901 0.00001 -0.00005 0.00001 -0.00004 3.23897 R3 2.53576 0.00002 -0.00001 0.00001 0.00000 2.53576 R4 2.54987 -0.00002 0.00001 -0.00001 0.00000 2.54987 R5 1.84800 0.00002 -0.00006 0.00001 -0.00005 1.84795 R6 2.60618 -0.00000 0.00004 -0.00002 0.00002 2.60620 R7 2.56117 -0.00001 0.00005 -0.00001 0.00004 2.56120 R8 2.49879 0.00001 0.00000 0.00000 0.00000 2.49880 R9 2.55186 -0.00001 -0.00001 -0.00000 -0.00001 2.55185 R10 2.49597 0.00001 -0.00002 0.00000 -0.00002 2.49595 R11 2.53397 -0.00001 0.00000 -0.00001 -0.00001 2.53396 R12 2.74944 -0.00000 -0.00001 0.00002 0.00000 2.74944 R13 2.45760 -0.00000 -0.00001 0.00000 -0.00001 2.45759 R14 2.60378 -0.00001 0.00001 -0.00000 0.00001 2.60378 R15 2.18840 -0.00001 0.00001 -0.00000 0.00001 2.18841 R16 2.04158 0.00000 -0.00001 0.00000 -0.00001 2.04157 R17 2.04160 0.00000 -0.00001 0.00000 -0.00000 2.04160 R18 2.86581 -0.00002 0.00001 0.00001 0.00002 2.86583 R19 2.05412 0.00000 -0.00001 -0.00000 -0.00001 2.05411 R20 2.06602 0.00001 -0.00001 0.00001 -0.00000 2.06602 R21 2.95062 0.00001 -0.00005 0.00004 -0.00002 2.95060 R22 2.77707 0.00001 -0.00003 0.00001 -0.00002 2.77705 R23 2.79908 0.00001 -0.00006 0.00001 -0.00005 2.79903 R24 2.78076 0.00003 -0.00007 0.00003 -0.00004 2.78072 R25 2.98126 -0.00001 0.00013 -0.00002 0.00011 2.98137 R26 2.54486 -0.00001 0.00000 -0.00000 -0.00000 2.54486 R27 2.04655 0.00000 0.00000 -0.00000 0.00000 2.04655 R28 2.74526 -0.00000 -0.00001 -0.00001 -0.00002 2.74524 R29 2.54436 -0.00002 0.00007 -0.00002 0.00005 2.54441 R30 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R31 2.51909 -0.00002 0.00005 -0.00001 0.00004 2.51913 R32 2.79261 0.00000 -0.00001 0.00001 -0.00001 2.79260 R33 2.05128 0.00000 -0.00000 0.00000 -0.00000 2.05128 R34 2.58555 -0.00000 0.00002 -0.00000 0.00001 2.58557 R35 2.04117 0.00000 -0.00002 0.00000 -0.00001 2.04115 R36 2.78766 -0.00000 0.00003 0.00000 0.00003 2.78769 R37 2.64829 -0.00001 0.00002 -0.00000 0.00001 2.64830 R38 2.64712 -0.00002 0.00000 -0.00001 -0.00001 2.64711 R39 2.61852 0.00001 0.00001 0.00000 0.00001 2.61852 R40 2.04939 0.00000 -0.00002 0.00000 -0.00002 2.04937 R41 2.64610 -0.00001 -0.00000 -0.00000 -0.00001 2.64609 R42 2.04856 0.00000 -0.00001 0.00000 -0.00000 2.04856 R43 2.64385 -0.00001 -0.00001 -0.00001 -0.00001 2.64384 R44 2.71729 0.00002 -0.00000 0.00001 0.00000 2.71729 R45 2.62073 0.00001 0.00001 0.00001 0.00002 2.62075 R46 2.04888 0.00000 -0.00001 0.00000 -0.00001 2.04887 R47 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.55372 -0.00000 -0.00004 0.00001 -0.00003 1.55369 A2 1.87034 -0.00000 0.00007 -0.00005 0.00002 1.87036 A3 1.79480 -0.00000 -0.00010 0.00001 -0.00008 1.79472 A4 1.79503 -0.00000 -0.00004 -0.00000 -0.00004 1.79499 A5 1.91223 0.00001 -0.00000 0.00001 0.00001 1.91224 A6 2.09731 0.00001 -0.00008 0.00003 -0.00005 2.09726 A7 2.27363 -0.00002 0.00008 -0.00004 0.00004 2.27367 A8 1.94935 0.00001 0.00001 0.00001 0.00002 1.94938 A9 1.99853 0.00000 0.00008 -0.00001 0.00007 1.99860 A10 2.15969 -0.00000 -0.00006 0.00000 -0.00005 2.15963 A11 2.12497 0.00000 -0.00002 0.00000 -0.00002 2.12495 A12 1.92416 -0.00000 0.00006 -0.00001 0.00004 1.92420 A13 2.21706 -0.00001 0.00001 -0.00001 -0.00000 2.21706 A14 2.14196 0.00001 -0.00006 0.00002 -0.00004 2.14191 A15 1.92392 0.00000 -0.00004 0.00007 0.00003 1.92394 A16 1.88838 -0.00000 0.00006 -0.00003 0.00003 1.88841 A17 1.90418 -0.00000 -0.00003 -0.00002 -0.00004 1.90413 A18 1.96335 -0.00000 0.00002 -0.00001 0.00000 1.96335 A19 1.87308 0.00000 -0.00002 0.00001 -0.00001 1.87307 A20 1.91036 -0.00000 0.00001 -0.00002 -0.00001 1.91035 A21 1.97960 -0.00001 -0.00004 0.00000 -0.00004 1.97956 A22 2.00530 -0.00000 -0.00000 -0.00000 -0.00000 2.00529 A23 2.00201 0.00000 -0.00005 -0.00002 -0.00007 2.00194 A24 2.11727 0.00001 -0.00004 0.00005 0.00000 2.11727 A25 2.10886 0.00001 0.00011 -0.00002 0.00009 2.10895 A26 2.03158 -0.00000 0.00012 -0.00004 0.00008 2.03166 A27 2.14734 0.00000 0.00000 0.00004 0.00004 2.14738 A28 1.94789 -0.00000 0.00004 -0.00001 0.00003 1.94791 A29 2.07696 -0.00000 -0.00001 -0.00000 -0.00001 2.07695 A30 2.10616 0.00000 -0.00016 0.00002 -0.00014 2.10602 A31 2.10002 -0.00000 -0.00001 0.00000 -0.00001 2.10001 A32 2.08557 0.00000 -0.00002 0.00001 -0.00002 2.08555 A33 2.09751 0.00000 0.00003 -0.00001 0.00003 2.09753 A34 2.10956 -0.00001 -0.00001 -0.00001 -0.00001 2.10955 A35 2.07422 0.00000 0.00002 -0.00000 0.00002 2.07425 A36 2.08186 0.00001 -0.00003 0.00002 -0.00001 2.08184 A37 2.01862 -0.00001 0.00013 -0.00002 0.00010 2.01873 A38 2.06480 0.00001 -0.00007 0.00002 -0.00004 2.06476 A39 2.18055 -0.00000 -0.00006 0.00000 -0.00005 2.18050 A40 2.15169 0.00003 -0.00021 0.00004 -0.00017 2.15152 A41 2.06020 0.00002 -0.00010 0.00005 -0.00005 2.06015 A42 2.12838 0.00000 -0.00003 -0.00002 -0.00004 2.12834 A43 2.08630 -0.00002 0.00014 -0.00003 0.00012 2.08642 A44 2.18398 -0.00000 0.00003 -0.00001 0.00002 2.18400 A45 2.03192 -0.00000 0.00002 0.00000 0.00003 2.03195 A46 2.12871 -0.00001 -0.00006 0.00000 -0.00005 2.12866 A47 1.93472 0.00000 -0.00007 -0.00000 -0.00008 1.93464 A48 1.94947 0.00000 0.00005 -0.00000 0.00004 1.94952 A49 1.99290 0.00000 0.00001 -0.00001 0.00000 1.99290 A50 2.19241 0.00001 -0.00002 0.00001 -0.00001 2.19240 A51 2.09781 -0.00001 0.00000 -0.00000 0.00000 2.09781 A52 1.93201 0.00000 0.00007 -0.00001 0.00007 1.93208 A53 2.10055 -0.00001 -0.00011 -0.00001 -0.00012 2.10043 A54 2.25062 0.00001 0.00004 0.00002 0.00005 2.25067 A55 1.99674 -0.00000 -0.00006 -0.00000 -0.00006 1.99668 A56 2.07862 -0.00000 -0.00002 -0.00000 -0.00002 2.07860 A57 2.20781 0.00001 0.00008 0.00001 0.00008 2.20789 A58 2.11628 0.00001 0.00004 0.00001 0.00005 2.11633 A59 2.08752 -0.00000 0.00000 -0.00000 0.00000 2.08752 A60 2.07938 -0.00000 -0.00005 -0.00000 -0.00005 2.07933 A61 2.10648 0.00000 0.00002 0.00000 0.00003 2.10651 A62 2.10108 -0.00000 0.00007 -0.00000 0.00007 2.10115 A63 2.07560 -0.00000 -0.00009 0.00000 -0.00009 2.07551 A64 2.08700 0.00000 0.00000 0.00000 0.00001 2.08701 A65 2.10221 0.00000 -0.00001 0.00000 -0.00001 2.10220 A66 2.09396 -0.00000 0.00001 -0.00001 0.00000 2.09397 A67 2.10022 -0.00001 -0.00001 -0.00001 -0.00002 2.10021 A68 2.09084 0.00001 -0.00001 0.00001 -0.00000 2.09084 A69 2.09212 0.00000 0.00001 0.00000 0.00002 2.09213 A70 2.08719 0.00001 -0.00001 0.00001 -0.00000 2.08718 A71 2.09349 -0.00000 0.00001 -0.00000 0.00000 2.09349 A72 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A73 2.10608 0.00000 0.00004 0.00000 0.00004 2.10612 A74 2.07847 -0.00000 -0.00002 -0.00000 -0.00002 2.07846 A75 2.09863 0.00000 -0.00002 0.00000 -0.00002 2.09861 A76 3.14171 0.00000 0.00010 -0.00001 0.00009 3.14181 A77 3.14156 -0.00000 -0.00018 0.00019 0.00000 3.14157 D1 0.00851 0.00000 -0.00025 0.00045 0.00020 0.00871 D2 3.13742 0.00000 -0.00008 0.00029 0.00021 3.13762 D3 -0.00942 -0.00000 0.00035 -0.00045 -0.00009 -0.00952 D4 3.12936 -0.00000 0.00068 -0.00016 0.00052 3.12988 D5 -0.89809 -0.00000 0.00042 -0.00012 0.00030 -0.89779 D6 1.64362 0.00000 0.00028 -0.00003 0.00025 1.64387 D7 2.86314 -0.00001 0.00035 -0.00006 0.00029 2.86343 D8 -0.00680 0.00001 -0.00039 0.00042 0.00003 -0.00678 D9 3.13459 0.00000 -0.00003 0.00005 0.00002 3.13460 D10 0.00558 -0.00001 0.00031 -0.00039 -0.00008 0.00550 D11 -3.13168 0.00000 0.00008 -0.00008 -0.00001 -3.13168 D12 -0.00129 -0.00000 -0.00009 0.00000 -0.00009 -0.00138 D13 3.13376 -0.00000 -0.00008 0.00003 -0.00006 3.13370 D14 0.00511 -0.00000 0.00031 -0.00027 0.00004 0.00515 D15 -3.13629 0.00000 -0.00005 0.00010 0.00005 -3.13624 D16 -0.00289 0.00001 -0.00015 0.00026 0.00011 -0.00277 D17 3.13459 -0.00000 0.00007 -0.00003 0.00004 3.13463 D18 -3.13707 0.00001 -0.00016 0.00023 0.00008 -3.13699 D19 0.00041 -0.00000 0.00007 -0.00006 0.00001 0.00042 D20 -0.82762 0.00000 -0.00071 0.00006 -0.00065 -0.82827 D21 -2.98116 0.00000 -0.00075 0.00006 -0.00069 -2.98185 D22 1.22501 0.00001 -0.00077 0.00010 -0.00067 1.22434 D23 2.30590 0.00000 -0.00070 0.00009 -0.00061 2.30529 D24 0.15236 0.00000 -0.00074 0.00009 -0.00065 0.15171 D25 -1.92466 0.00000 -0.00076 0.00013 -0.00063 -1.92529 D26 -0.00504 -0.00000 0.00007 -0.00032 -0.00025 -0.00529 D27 -3.13470 -0.00000 -0.00009 -0.00016 -0.00025 -3.13495 D28 -0.00253 -0.00000 0.00021 -0.00004 0.00017 -0.00236 D29 -3.13775 0.00000 -0.00004 0.00009 0.00005 -3.13770 D30 1.20896 -0.00000 0.00009 0.00004 0.00013 1.20909 D31 -1.28991 -0.00000 0.00022 -0.00003 0.00019 -1.28972 D32 -2.59425 -0.00000 0.00010 -0.00002 0.00008 -2.59417 D33 -2.96498 -0.00000 0.00015 0.00004 0.00019 -2.96479 D34 0.81934 -0.00000 0.00028 -0.00004 0.00025 0.81959 D35 -0.48499 -0.00000 0.00016 -0.00002 0.00013 -0.48486 D36 -0.86279 0.00000 0.00015 0.00002 0.00017 -0.86261 D37 2.92153 -0.00000 0.00029 -0.00006 0.00023 2.92176 D38 1.61719 0.00000 0.00016 -0.00004 0.00012 1.61731 D39 -0.04034 0.00000 0.00005 -0.00005 0.00000 -0.04033 D40 -2.56067 0.00001 -0.00025 -0.00003 -0.00028 -2.56095 D41 2.44982 -0.00000 -0.00010 0.00003 -0.00007 2.44976 D42 -0.07051 0.00000 -0.00040 0.00005 -0.00035 -0.07086 D43 0.07507 0.00000 -0.00015 0.00002 -0.00013 0.07494 D44 2.67023 0.00000 0.00008 -0.00000 0.00008 2.67031 D45 -2.39705 0.00000 -0.00016 0.00007 -0.00009 -2.39714 D46 0.19811 0.00001 0.00006 0.00006 0.00012 0.19823 D47 -2.86816 0.00000 -0.00014 -0.00002 -0.00016 -2.86831 D48 0.28820 0.00000 -0.00014 -0.00003 -0.00017 0.28803 D49 -0.27910 -0.00000 0.00011 -0.00001 0.00010 -0.27900 D50 2.87725 -0.00000 0.00011 -0.00002 0.00009 2.87734 D51 2.30185 -0.00000 -0.00015 -0.00000 -0.00015 2.30170 D52 -0.82498 -0.00000 -0.00015 -0.00001 -0.00016 -0.82514 D53 0.05849 -0.00000 -0.00001 -0.00001 -0.00002 0.05847 D54 3.06472 -0.00001 0.00015 0.00000 0.00015 3.06488 D55 -2.48781 0.00000 -0.00032 0.00002 -0.00030 -2.48811 D56 0.51843 -0.00000 -0.00016 0.00003 -0.00013 0.51829 D57 1.22506 0.00000 -0.00011 0.00001 -0.00010 1.22497 D58 -2.05189 -0.00000 0.00005 0.00002 0.00007 -2.05182 D59 -0.20762 -0.00000 0.00011 -0.00004 0.00007 -0.20756 D60 -2.55944 -0.00000 0.00019 -0.00004 0.00015 -2.55929 D61 2.32162 -0.00000 -0.00011 -0.00004 -0.00015 2.32148 D62 -0.03020 -0.00000 -0.00002 -0.00003 -0.00006 -0.03026 D63 3.13354 0.00000 0.00007 -0.00004 0.00003 3.13357 D64 -0.21051 -0.00000 -0.00002 0.00000 -0.00001 -0.21052 D65 -0.02291 -0.00000 0.00007 -0.00003 0.00004 -0.02288 D66 2.91622 -0.00000 -0.00001 0.00001 -0.00000 2.91622 D67 -2.83463 -0.00000 -0.00005 0.00002 -0.00002 -2.83465 D68 0.50583 0.00000 -0.00007 0.00001 -0.00006 0.50578 D69 0.50530 0.00000 0.00004 -0.00002 0.00002 0.50532 D70 -2.43742 0.00000 0.00002 -0.00003 -0.00001 -2.43744 D71 -0.26948 0.00000 -0.00013 0.00005 -0.00009 -0.26956 D72 2.65831 0.00000 -0.00010 0.00006 -0.00004 2.65826 D73 2.74911 -0.00000 0.00036 -0.00003 0.00032 2.74943 D74 -0.25166 0.00000 0.00020 -0.00005 0.00015 -0.25151 D75 -0.11648 0.00000 0.00041 0.00024 0.00066 -0.11583 D76 3.01172 0.00000 0.00059 0.00007 0.00066 3.01238 D77 1.20370 0.00001 0.00033 0.00027 0.00060 1.20430 D78 -1.95129 0.00000 0.00051 0.00009 0.00060 -1.95068 D79 -2.73350 0.00000 0.00020 0.00026 0.00046 -2.73304 D80 0.39470 0.00000 0.00038 0.00009 0.00047 0.39517 D81 0.00889 0.00000 -0.00040 0.00038 -0.00002 0.00887 D82 -3.13963 0.00000 -0.00013 0.00024 0.00011 -3.13952 D83 -3.12958 0.00000 -0.00076 0.00006 -0.00070 -3.13028 D84 0.00508 -0.00000 -0.00049 -0.00008 -0.00057 0.00451 D85 -3.03627 -0.00000 -0.00563 -0.00025 -0.00588 -3.04215 D86 0.10642 -0.00000 -0.00558 -0.00023 -0.00581 0.10062 D87 0.11255 -0.00000 -0.00592 -0.00010 -0.00602 0.10653 D88 -3.02795 -0.00000 -0.00586 -0.00008 -0.00594 -3.03389 D89 -3.13424 -0.00000 -0.00025 -0.00001 -0.00025 -3.13449 D90 0.01470 -0.00000 -0.00067 -0.00002 -0.00069 0.01401 D91 0.00626 -0.00000 -0.00030 -0.00002 -0.00033 0.00593 D92 -3.12799 -0.00000 -0.00073 -0.00003 -0.00076 -3.12875 D93 3.13562 0.00000 0.00019 -0.00000 0.00019 3.13580 D94 -0.00473 0.00000 0.00016 -0.00000 0.00016 -0.00457 D95 -0.00490 0.00000 0.00025 0.00001 0.00026 -0.00464 D96 3.13794 0.00000 0.00021 0.00002 0.00023 3.13817 D97 -0.00321 0.00000 0.00016 0.00002 0.00017 -0.00303 D98 -3.14122 0.00000 -0.00005 0.00000 -0.00005 -3.14127 D99 3.13115 0.00000 0.00058 0.00003 0.00060 3.13175 D100 -0.00687 0.00000 0.00036 0.00001 0.00038 -0.00649 D101 -0.00127 0.00000 0.00005 0.00000 0.00005 -0.00122 D102 -3.14087 0.00000 -0.00005 -0.00001 -0.00007 -3.14094 D103 3.13677 0.00000 0.00026 0.00001 0.00027 3.13704 D104 -0.00284 0.00000 0.00016 -0.00000 0.00016 -0.00268 D105 0.00260 -0.00000 -0.00010 -0.00001 -0.00011 0.00249 D106 -3.14026 -0.00000 -0.00007 -0.00001 -0.00008 -3.14034 D107 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D108 -0.00065 -0.00000 0.00002 0.00001 0.00003 -0.00062 D109 0.00052 0.00000 -0.00005 0.00000 -0.00004 0.00048 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D111 -3.13980 -0.00000 -0.00007 -0.00000 -0.00007 -3.13987 D112 0.00053 -0.00000 -0.00004 -0.00000 -0.00004 0.00049 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.019434 0.000006 NO RMS Displacement 0.003379 0.000004 NO Predicted change in Energy=-3.669595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637021 5.303954 7.294352 2 9 0 -1.108631 7.926628 3.833644 3 9 0 3.894945 9.619766 3.891161 4 8 0 3.111206 5.623894 4.903898 5 1 0 3.253481 5.386921 3.965880 6 7 0 5.257078 7.457688 0.952575 7 7 0 4.347282 6.053310 2.458162 8 7 0 4.950985 7.086537 3.083873 9 7 0 2.053483 7.542478 8.479916 10 7 0 -0.387085 9.410695 15.449644 11 6 0 4.554111 6.321767 1.181577 12 6 0 5.484946 7.913036 2.172916 13 6 0 4.939070 7.169345 4.536408 14 6 0 3.538435 6.925358 5.064193 15 6 0 2.419831 8.005996 4.926734 16 6 0 1.064152 7.511894 4.592221 17 6 0 0.120291 8.363863 4.148572 18 6 0 0.350701 9.794653 4.249284 19 6 0 1.639034 10.182768 4.199543 20 6 0 2.662271 9.344732 4.366104 21 6 0 3.073877 7.576841 6.296807 22 6 0 2.292544 6.918261 7.364342 23 6 0 1.000719 5.525686 8.870331 24 6 0 1.320817 6.766045 9.351039 25 6 0 0.952770 7.318455 10.668440 26 6 0 0.312154 6.530430 11.634157 27 6 0 -0.035846 7.063660 12.864858 28 6 0 0.259669 8.403136 13.146239 29 6 0 0.903432 9.199911 12.193304 30 6 0 1.245658 8.655938 10.964360 31 6 0 -0.098612 8.961104 14.422150 32 1 0 4.184884 5.676343 0.397830 33 1 0 6.014707 8.815235 2.442325 34 1 0 0.832833 6.461657 4.720123 35 1 0 -0.481445 10.432015 4.543226 36 1 0 3.701980 8.369938 6.690217 37 1 0 0.432522 4.739258 9.345060 38 1 0 0.086515 5.489318 11.431000 39 1 0 -0.531020 6.450371 13.609066 40 1 0 1.130306 10.235996 12.418214 41 1 0 1.743785 9.263499 10.218398 42 1 0 5.328180 8.142662 4.824142 43 1 0 5.581963 6.384961 4.944714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137463 0.000000 3 F 5.941899 5.282594 0.000000 4 O 2.826633 4.924941 4.196054 0.000000 5 H 3.701155 5.049318 4.281826 0.977893 0.000000 6 N 7.613246 7.003050 3.894261 4.855978 4.169231 7 N 5.594264 5.930283 3.870103 2.773789 1.978305 8 N 5.646955 6.163348 2.860801 2.972643 2.558936 9 N 2.567098 5.633327 5.363094 4.193763 5.144214 10 N 9.352599 11.732628 12.327937 11.738426 12.701232 11 C 6.849187 6.455670 4.318928 4.052736 3.212151 12 C 6.916860 6.799519 2.897136 4.281714 3.817776 13 C 4.689293 6.135311 2.740639 2.421684 2.518679 14 C 3.349319 4.910398 2.960226 1.379140 1.911617 15 C 3.676879 3.694752 2.419220 2.480510 2.911660 16 C 3.536197 2.338467 3.598333 2.802162 3.114639 17 C 4.643214 1.341865 3.986423 4.125956 4.325788 18 C 5.576148 2.406642 3.566581 5.044217 5.285314 19 C 5.777601 3.574033 2.345466 4.842183 5.065687 20 C 5.094473 4.063771 1.349333 3.786211 4.021688 21 C 2.868042 4.866507 3.261108 2.399080 3.203314 22 C 1.743730 5.005060 4.682820 2.898168 3.849408 23 C 1.713988 5.965074 7.066129 4.494040 5.398873 24 C 2.543158 6.139285 6.676835 4.928190 5.885329 25 C 3.988845 7.164753 7.738472 6.384382 7.344958 26 C 4.700365 8.050839 9.073829 7.345263 8.292255 27 C 6.076642 9.135557 10.124822 8.680653 9.634466 28 C 6.763624 9.424635 10.017580 9.153777 10.116296 29 C 6.302092 8.692155 8.834648 8.414131 9.367610 30 C 4.985771 7.544646 7.614317 7.028709 7.981011 31 C 8.197113 10.686756 11.282024 10.584754 11.547505 32 H 7.361542 6.699993 5.276174 4.632514 3.698954 33 H 7.418585 7.312136 2.690685 4.967325 4.658211 34 H 2.934901 2.588681 4.476311 2.434461 2.753811 35 H 6.193029 2.678402 4.498637 6.012924 6.303648 36 H 3.745570 5.612353 3.071485 3.328769 4.064671 37 H 2.444403 6.550587 8.096465 5.261355 6.108425 38 H 4.421571 8.067755 9.402867 7.195132 8.109758 39 H 6.774237 9.903124 11.138758 9.472530 10.413665 40 H 7.129920 9.167380 8.985188 9.036614 9.973131 41 H 4.923356 7.119592 6.692410 6.584867 7.510061 42 H 5.271135 6.516156 2.259746 3.356416 3.554588 43 H 4.717196 6.955232 3.797363 2.585639 2.715884 6 7 8 9 10 6 N 0.000000 7 N 2.250955 0.000000 8 N 2.184920 1.350381 0.000000 9 N 8.181141 6.613672 6.141717 0.000000 10 N 15.679152 14.229015 13.667809 7.617330 0.000000 11 C 1.355331 1.320801 2.088327 7.810827 15.412158 12 C 1.322307 2.198687 1.340916 7.189611 14.594357 13 C 3.609450 2.432047 1.454942 4.900725 12.348696 14 C 4.488041 2.864629 2.437816 3.775325 11.377354 15 C 4.913710 3.690785 3.263171 3.601966 10.981056 16 C 5.552530 4.178591 4.190885 4.011718 11.117336 17 C 6.117364 5.105252 5.108890 4.813776 11.360788 18 C 6.356275 5.760071 5.463944 5.086256 11.231198 19 C 5.573070 5.236358 4.669089 5.046235 11.457138 20 C 4.684671 4.160885 3.461470 4.532349 11.495554 21 C 5.774199 4.321793 3.753249 2.410052 9.955687 22 C 7.084504 5.388942 5.041632 1.300500 8.874950 23 C 9.194569 7.252158 7.178020 2.308286 7.765735 24 C 9.300898 7.561695 7.249704 1.377861 6.863242 25 C 10.627535 8.973961 8.577015 2.459958 5.388190 26 C 11.807128 10.035377 9.743479 3.742420 4.831438 27 C 13.041196 11.337193 10.978920 4.880807 3.508997 28 C 13.211867 11.681835 11.180032 5.072778 2.595985 29 C 12.179637 10.795100 10.189738 4.225985 3.509076 30 C 10.851872 9.420676 8.848421 2.839865 4.832523 31 C 14.573027 13.090387 12.552648 6.477203 1.158056 32 H 2.151868 2.100821 3.128959 8.564196 16.168036 33 H 2.153204 3.226265 2.128728 7.332375 14.509578 34 H 5.895799 4.199353 4.475150 4.098072 11.194089 35 H 7.393920 6.843768 6.544711 5.502074 10.954541 36 H 6.014239 4.867594 4.026519 2.570069 9.722715 37 H 10.054851 8.030035 8.070236 3.351720 7.730460 38 H 11.849329 9.949073 9.792279 4.097966 5.634801 39 H 13.953621 12.177773 11.884309 5.846412 3.488834 40 H 12.498404 11.271487 10.566296 4.859782 3.489006 41 H 10.072718 8.792313 8.119529 2.465795 5.650505 42 H 3.932337 3.305361 2.070317 4.944548 12.131507 43 H 4.146501 2.795956 2.086402 5.127150 12.455447 11 12 13 14 15 11 C 0.000000 12 C 2.093166 0.000000 13 C 3.481590 2.537154 0.000000 14 C 4.058402 3.622692 1.516531 0.000000 15 C 4.627956 4.121539 2.683077 1.561393 0.000000 16 C 5.022818 5.055431 3.890430 2.586283 1.481183 17 C 5.712440 5.734631 4.979752 3.819865 2.453873 18 C 6.256230 5.849125 5.294130 4.365613 2.817717 19 C 5.702028 4.904075 4.481567 3.868600 2.424209 20 C 4.781065 3.850627 3.153590 2.666151 1.471495 21 C 5.471003 4.788816 2.596922 1.469551 1.577672 22 C 6.610376 6.175105 3.881283 2.615909 2.672322 23 C 8.507484 8.406135 6.082361 4.783908 4.870090 24 C 8.797253 8.377411 6.036147 4.829105 4.724382 25 C 10.196255 9.647180 7.315371 6.184478 5.965917 26 C 11.282472 10.871268 8.496741 7.330026 7.183949 27 C 12.574464 12.063093 9.701755 8.581665 8.362545 28 C 12.881283 12.163780 9.876651 8.846107 8.507896 29 C 11.952794 11.092993 8.890311 7.933539 7.518506 30 C 10.587589 9.788409 7.561073 6.562293 6.184984 31 C 14.280290 13.502530 11.239063 10.244204 9.870041 32 H 1.080352 3.137497 4.463819 4.873693 5.390146 33 H 3.152810 1.080366 2.872479 4.071579 4.444130 34 H 5.137001 5.498811 4.170822 2.766529 2.224013 35 H 7.317899 6.896482 6.326694 5.359803 3.801323 36 H 5.938539 4.877883 2.758752 2.181172 2.210482 37 H 9.280856 9.329497 7.024062 5.722897 5.843166 38 H 11.211737 10.987702 8.596813 7.383373 7.354149 39 H 13.428238 13.004491 10.618472 9.476336 9.301096 40 H 12.381665 11.372122 9.275446 8.416711 7.921997 41 H 9.910390 8.974955 6.846922 5.937465 5.480881 42 H 4.145253 2.665765 1.086989 2.177761 2.913365 43 H 3.901496 3.166590 1.093290 2.117147 3.553471 16 17 18 19 20 16 C 0.000000 17 C 1.346681 0.000000 18 C 2.416114 1.452719 0.000000 19 C 2.760118 2.370147 1.346442 0.000000 20 C 2.442214 2.733329 2.357844 1.333065 0.000000 21 C 2.636062 3.736039 4.065307 3.639800 2.649994 22 C 3.089660 4.141210 4.663471 4.593477 3.874776 23 C 4.717125 5.579015 6.324609 6.626622 6.134650 24 C 4.823744 5.573145 6.011779 6.189763 5.770502 25 C 6.080317 6.655417 6.906490 7.107874 6.837224 26 C 7.149660 7.709233 8.074217 8.388901 8.140512 27 C 8.357477 8.814110 9.046316 9.360648 9.203909 28 C 8.637866 8.998832 9.005577 9.225677 9.151496 29 C 7.787919 8.125884 7.985404 8.087479 8.023686 30 C 6.476567 6.914240 6.869487 6.946128 6.783672 31 C 10.003985 10.293251 10.216843 10.440956 10.435214 32 H 5.540861 6.149127 6.818734 6.422013 5.614502 33 H 5.552365 6.152980 6.025390 4.909632 3.901298 34 H 1.082989 2.110160 3.400442 3.842868 3.432826 35 H 3.304297 2.189770 1.088623 2.162562 3.331143 36 H 3.477925 4.391866 4.383951 3.707500 2.726301 37 H 5.538587 6.343401 7.178485 7.587082 7.139480 38 H 7.198297 7.829297 8.377514 8.759723 8.450532 39 H 9.218183 9.674017 9.978335 10.352731 10.198372 40 H 8.286813 8.538851 8.217906 8.234572 8.244861 41 H 5.931601 6.347272 6.152489 6.089552 5.924488 42 H 4.316665 5.256181 5.275873 4.261685 2.960041 43 H 4.669566 5.863425 6.282970 5.524971 4.197575 21 22 23 24 25 21 C 0.000000 22 C 1.477782 0.000000 23 C 3.889505 2.424063 0.000000 24 C 3.613716 2.216841 1.368222 0.000000 25 C 4.865906 3.587787 2.539590 1.475182 0.000000 26 C 6.099951 4.722677 3.020326 2.507099 1.401421 27 C 7.285124 5.974798 4.404097 3.778364 2.422092 28 C 7.450991 6.306169 5.206944 4.267277 2.792205 29 C 6.489520 5.518553 4.954951 3.765154 2.422297 30 C 5.127659 4.132265 3.774046 2.485990 1.400789 31 C 8.831878 7.726803 6.620673 5.705193 4.230134 32 H 6.296361 7.324999 9.052342 9.463101 10.891673 33 H 5.003912 6.455948 8.790932 8.600123 9.774075 34 H 2.958351 3.054690 4.257752 4.666493 6.010903 35 H 4.885426 5.291520 6.707662 6.308927 7.019222 36 H 1.085490 2.132679 4.487703 3.914381 4.948740 37 H 4.931580 3.482956 1.080132 2.212910 2.945208 38 H 6.296191 4.842122 2.719212 2.734917 2.162784 39 H 8.230028 6.869353 5.065262 4.654004 3.406242 40 H 6.951273 6.156280 5.898414 4.635129 3.406651 41 H 4.471335 3.734556 4.042360 2.677404 2.147426 42 H 2.751505 4.143292 6.476661 6.200551 7.347065 43 H 3.088564 4.118166 6.093982 6.141521 7.420369 26 27 28 29 30 26 C 0.000000 27 C 1.385663 0.000000 28 C 2.407524 1.400250 0.000000 29 C 2.790768 2.428332 1.399060 0.000000 30 C 2.416162 2.790966 2.407630 1.386841 0.000000 31 C 3.721532 2.455482 1.437929 2.455377 3.722432 32 H 11.915644 13.235029 13.614869 12.740356 11.365236 33 H 11.055733 12.178112 12.159937 11.016111 9.767000 34 H 6.933953 8.213021 8.665869 7.959362 6.631423 35 H 8.132249 8.988544 8.870031 7.871446 6.882463 36 H 6.270347 7.335114 7.316477 6.229341 4.937976 37 H 2.909081 4.243959 5.282314 5.313349 4.315518 38 H 1.084482 2.132949 3.385611 3.875172 3.404239 39 H 2.148864 1.084052 2.157009 3.409107 3.874995 40 H 3.874962 3.409269 2.155784 1.084217 2.150252 41 H 3.394644 3.874290 3.393388 2.147205 1.083384 42 H 8.610234 9.725746 9.747562 8.660295 7.391395 43 H 8.517083 9.733914 9.983229 9.074946 7.758673 31 32 33 34 35 31 C 0.000000 32 H 15.027294 0.000000 33 H 13.450285 4.169036 0.000000 34 H 10.062015 5.525865 6.130213 0.000000 35 H 9.995163 7.846997 7.016250 4.185973 0.000000 36 H 8.635784 6.861690 4.857117 3.969233 5.134470 37 H 6.624419 9.747374 9.768426 4.951459 7.503362 38 H 4.586343 11.771256 11.269493 6.821898 8.496721 39 H 2.674297 14.049044 13.158087 8.992971 9.901788 40 H 2.674201 13.214027 11.197960 8.578736 8.040622 41 H 4.599717 10.736397 8.883075 6.237882 6.206824 42 H 11.056296 5.194429 2.568409 4.800494 6.250744 43 H 11.345802 4.809171 3.515032 4.755056 7.301011 36 37 38 39 40 36 H 0.000000 37 H 5.560520 0.000000 38 H 6.621524 2.243536 0.000000 39 H 8.335077 4.694472 2.459460 0.000000 40 H 6.550238 6.336032 4.959338 4.302219 0.000000 41 H 4.132921 4.790708 4.296672 4.958332 2.482196 42 H 2.485643 7.482602 8.841146 10.694343 8.926036 43 H 3.243648 6.970519 8.548335 10.603954 9.513197 41 42 43 41 H 0.000000 42 H 6.572835 0.000000 43 H 7.129469 1.780016 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277522 0.0637689 0.0618928 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3791764083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.004975 -0.003488 0.002359 Rot= 1.000000 0.000071 -0.000025 -0.000190 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1784 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 507. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408549 A.U. after 7 cycles NFock= 7 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 0.000001317 0.000020415 -0.000009054 2 9 -0.000015013 -0.000006134 -0.000004580 3 9 -0.000014479 -0.000001280 0.000002585 4 8 0.000007562 0.000016859 0.000012724 5 1 -0.000003518 -0.000008187 -0.000035235 6 7 -0.000027175 -0.000026069 0.000025651 7 7 -0.000009345 0.000020625 0.000006593 8 7 -0.000003300 -0.000018448 -0.000000970 9 7 -0.000015172 -0.000007932 -0.000009270 10 7 0.000003863 -0.000014906 -0.000016481 11 6 0.000008910 0.000000073 -0.000036942 12 6 0.000019540 0.000016581 0.000034329 13 6 -0.000011428 0.000002723 0.000010668 14 6 0.000018305 -0.000011304 -0.000022445 15 6 -0.000019004 0.000005011 0.000054315 16 6 -0.000007107 -0.000015762 -0.000006429 17 6 0.000035165 0.000020766 0.000006884 18 6 0.000001200 0.000011775 -0.000007252 19 6 -0.000023022 -0.000057868 0.000018242 20 6 0.000040203 0.000055434 -0.000032765 21 6 -0.000004466 0.000010183 -0.000009497 22 6 -0.000000109 -0.000015803 0.000002552 23 6 0.000008238 0.000003958 0.000023588 24 6 -0.000005061 0.000001893 -0.000009753 25 6 0.000001395 0.000001510 0.000003715 26 6 0.000000084 0.000012435 0.000003698 27 6 0.000008425 0.000001663 -0.000017319 28 6 -0.000000561 -0.000005923 -0.000001404 29 6 -0.000006343 -0.000018839 0.000005874 30 6 0.000000421 -0.000013838 -0.000004794 31 6 -0.000005250 0.000017041 0.000028337 32 1 -0.000000661 0.000000767 -0.000007511 33 1 0.000001599 0.000009104 -0.000007149 34 1 -0.000003337 -0.000001204 0.000002494 35 1 0.000005698 0.000008347 0.000002159 36 1 0.000007966 0.000001412 0.000000753 37 1 -0.000001067 -0.000008577 -0.000003987 38 1 -0.000002505 -0.000008124 -0.000004929 39 1 -0.000002086 -0.000002989 0.000003727 40 1 -0.000000032 0.000000505 0.000003099 41 1 0.000001414 -0.000000089 -0.000003087 42 1 -0.000002638 0.000006514 -0.000002823 43 1 0.000011375 -0.000002319 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057868 RMS 0.000015544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036606 RMS 0.000008541 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.12D-08 DEPred=-3.67D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.22D-02 DXMaxT set to 3.37D-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 --- 0.00021 0.00132 0.00359 0.00966 0.01218 Eigenvalues --- 0.01357 0.01449 0.01553 0.01732 0.01788 Eigenvalues --- 0.01816 0.01865 0.01876 0.02060 0.02082 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02335 0.02379 Eigenvalues --- 0.02390 0.02490 0.02517 0.02527 0.02626 Eigenvalues --- 0.02914 0.03254 0.03627 0.04725 0.05625 Eigenvalues --- 0.05798 0.05897 0.06410 0.06930 0.06953 Eigenvalues --- 0.08401 0.08910 0.09222 0.11178 0.12651 Eigenvalues --- 0.12839 0.15373 0.15819 0.15980 0.15993 Eigenvalues --- 0.16000 0.16005 0.16014 0.16061 0.16209 Eigenvalues --- 0.16537 0.17656 0.18231 0.20375 0.21201 Eigenvalues --- 0.22013 0.22434 0.22814 0.23316 0.23631 Eigenvalues --- 0.23814 0.24182 0.24305 0.24624 0.24839 Eigenvalues --- 0.24999 0.25140 0.26005 0.26424 0.27450 Eigenvalues --- 0.29606 0.30258 0.30605 0.31111 0.33105 Eigenvalues --- 0.33388 0.34335 0.34406 0.34828 0.34966 Eigenvalues --- 0.35049 0.35218 0.35264 0.35305 0.35407 Eigenvalues --- 0.35438 0.35552 0.35620 0.35802 0.35884 Eigenvalues --- 0.35963 0.36088 0.39326 0.39969 0.41905 Eigenvalues --- 0.42500 0.45031 0.45746 0.46350 0.46598 Eigenvalues --- 0.47707 0.47943 0.48367 0.48779 0.50328 Eigenvalues --- 0.51428 0.51567 0.52059 0.52825 0.54784 Eigenvalues --- 0.55663 0.56425 0.58241 0.59584 0.62378 Eigenvalues --- 0.64297 0.85356 1.31582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.76313436D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21244 -1.85288 0.64044 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00296966 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00002 0.00002 -0.00002 0.00001 3.29518 R2 3.23897 0.00001 -0.00003 0.00001 -0.00002 3.23895 R3 2.53576 0.00002 0.00001 0.00001 0.00001 2.53577 R4 2.54987 -0.00001 -0.00000 -0.00002 -0.00002 2.54985 R5 1.84795 0.00003 -0.00004 0.00002 -0.00001 1.84794 R6 2.60620 -0.00001 0.00001 0.00001 0.00002 2.60622 R7 2.56120 -0.00002 0.00003 -0.00001 0.00001 2.56122 R8 2.49880 0.00001 0.00001 0.00000 0.00001 2.49881 R9 2.55185 0.00001 -0.00001 -0.00000 -0.00001 2.55184 R10 2.49595 0.00001 -0.00002 0.00001 -0.00001 2.49594 R11 2.53396 -0.00001 -0.00001 -0.00001 -0.00001 2.53395 R12 2.74944 -0.00001 0.00001 -0.00001 -0.00000 2.74944 R13 2.45759 -0.00001 -0.00001 -0.00000 -0.00001 2.45758 R14 2.60378 -0.00000 0.00000 -0.00000 0.00000 2.60378 R15 2.18841 -0.00002 0.00000 -0.00000 -0.00000 2.18841 R16 2.04157 0.00001 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86583 -0.00002 0.00002 -0.00003 -0.00002 2.86581 R19 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05412 R20 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R21 2.95060 0.00001 -0.00000 -0.00010 -0.00010 2.95051 R22 2.77705 0.00001 -0.00002 0.00003 0.00001 2.77706 R23 2.79903 0.00001 -0.00004 0.00005 0.00001 2.79904 R24 2.78072 0.00003 -0.00002 0.00003 0.00001 2.78073 R25 2.98137 -0.00002 0.00009 -0.00003 0.00007 2.98143 R26 2.54486 -0.00000 -0.00000 -0.00001 -0.00002 2.54484 R27 2.04655 0.00000 0.00000 0.00000 0.00001 2.04656 R28 2.74524 -0.00001 -0.00002 0.00004 0.00001 2.74526 R29 2.54441 -0.00002 0.00004 -0.00005 -0.00001 2.54440 R30 2.05720 0.00000 0.00000 -0.00000 -0.00000 2.05720 R31 2.51913 -0.00002 0.00003 -0.00003 0.00000 2.51913 R32 2.79260 0.00000 -0.00001 -0.00000 -0.00001 2.79260 R33 2.05128 0.00001 0.00000 0.00000 0.00000 2.05128 R34 2.58557 -0.00001 0.00001 -0.00000 0.00001 2.58557 R35 2.04115 0.00000 -0.00001 0.00000 -0.00001 2.04114 R36 2.78769 -0.00000 0.00002 -0.00000 0.00002 2.78771 R37 2.64830 -0.00001 0.00001 -0.00000 0.00001 2.64831 R38 2.64711 -0.00001 -0.00001 -0.00001 -0.00002 2.64709 R39 2.61852 -0.00000 0.00001 -0.00000 0.00000 2.61853 R40 2.04937 0.00001 -0.00001 0.00001 -0.00001 2.04936 R41 2.64609 -0.00000 -0.00001 -0.00000 -0.00001 2.64608 R42 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R43 2.64384 -0.00001 -0.00001 -0.00000 -0.00002 2.64382 R44 2.71729 0.00001 0.00001 0.00001 0.00001 2.71731 R45 2.62075 0.00001 0.00002 0.00000 0.00002 2.62077 R46 2.04887 0.00000 -0.00001 0.00000 -0.00000 2.04887 R47 2.04730 0.00000 -0.00001 0.00000 -0.00001 2.04729 A1 1.55369 0.00001 -0.00003 0.00001 -0.00002 1.55367 A2 1.87036 0.00001 0.00000 0.00002 0.00002 1.87037 A3 1.79472 0.00003 -0.00007 0.00003 -0.00004 1.79468 A4 1.79499 0.00001 -0.00004 0.00001 -0.00003 1.79496 A5 1.91224 0.00000 0.00001 0.00001 0.00002 1.91226 A6 2.09726 0.00001 -0.00003 0.00002 -0.00001 2.09725 A7 2.27367 -0.00001 0.00002 -0.00003 -0.00001 2.27366 A8 1.94938 0.00001 0.00002 0.00001 0.00003 1.94941 A9 1.99860 -0.00002 0.00006 -0.00002 0.00004 1.99864 A10 2.15963 0.00001 -0.00005 0.00001 -0.00004 2.15959 A11 2.12495 0.00001 -0.00002 0.00001 -0.00000 2.12495 A12 1.92420 -0.00002 0.00003 -0.00002 0.00001 1.92421 A13 2.21706 0.00000 -0.00000 -0.00000 -0.00001 2.21705 A14 2.14191 0.00002 -0.00003 0.00003 -0.00000 2.14191 A15 1.92394 -0.00003 0.00005 -0.00006 -0.00001 1.92393 A16 1.88841 0.00001 0.00001 -0.00002 -0.00001 1.88840 A17 1.90413 0.00000 -0.00004 0.00003 -0.00001 1.90412 A18 1.96335 0.00001 0.00000 -0.00001 -0.00001 1.96334 A19 1.87307 0.00001 -0.00001 0.00004 0.00003 1.87311 A20 1.91035 -0.00000 -0.00001 0.00002 0.00000 1.91035 A21 1.97956 -0.00001 -0.00003 0.00001 -0.00002 1.97954 A22 2.00529 -0.00000 -0.00000 0.00002 0.00002 2.00531 A23 2.00194 0.00001 -0.00007 0.00005 -0.00002 2.00192 A24 2.11727 0.00002 0.00002 -0.00004 -0.00002 2.11725 A25 2.10895 0.00001 0.00007 -0.00004 0.00003 2.10897 A26 2.03166 -0.00001 0.00006 0.00004 0.00010 2.03176 A27 2.14738 -0.00000 0.00005 -0.00003 0.00003 2.14741 A28 1.94791 0.00000 0.00002 -0.00002 0.00000 1.94792 A29 2.07695 -0.00000 -0.00001 -0.00006 -0.00007 2.07688 A30 2.10602 0.00000 -0.00012 0.00006 -0.00006 2.10596 A31 2.10001 -0.00001 -0.00001 -0.00001 -0.00002 2.09999 A32 2.08555 0.00001 -0.00001 -0.00001 -0.00002 2.08553 A33 2.09753 0.00000 0.00002 0.00002 0.00004 2.09757 A34 2.10955 -0.00001 -0.00001 0.00001 -0.00001 2.10954 A35 2.07425 0.00000 0.00002 -0.00001 0.00001 2.07426 A36 2.08184 0.00001 -0.00001 0.00001 -0.00000 2.08184 A37 2.01873 -0.00001 0.00008 -0.00008 0.00000 2.01873 A38 2.06476 0.00001 -0.00003 0.00004 0.00001 2.06477 A39 2.18050 -0.00000 -0.00005 0.00002 -0.00002 2.18047 A40 2.15152 0.00004 -0.00014 0.00013 -0.00001 2.15151 A41 2.06015 0.00002 -0.00003 0.00003 0.00000 2.06015 A42 2.12834 0.00001 -0.00004 0.00005 0.00001 2.12835 A43 2.08642 -0.00003 0.00009 -0.00012 -0.00002 2.08639 A44 2.18400 -0.00000 0.00002 -0.00001 0.00001 2.18401 A45 2.03195 0.00000 0.00002 0.00001 0.00004 2.03198 A46 2.12866 -0.00001 -0.00005 -0.00005 -0.00010 2.12856 A47 1.93464 0.00001 -0.00007 0.00004 -0.00003 1.93462 A48 1.94952 0.00000 0.00004 0.00001 0.00005 1.94957 A49 1.99290 -0.00000 0.00000 -0.00000 -0.00000 1.99290 A50 2.19240 0.00001 -0.00000 0.00000 -0.00000 2.19240 A51 2.09781 -0.00000 0.00000 0.00000 0.00001 2.09781 A52 1.93208 -0.00001 0.00006 -0.00001 0.00005 1.93212 A53 2.10043 -0.00000 -0.00011 -0.00001 -0.00012 2.10031 A54 2.25067 0.00001 0.00005 0.00002 0.00008 2.25075 A55 1.99668 -0.00000 -0.00006 0.00000 -0.00005 1.99662 A56 2.07860 -0.00000 -0.00002 -0.00001 -0.00003 2.07856 A57 2.20789 0.00001 0.00008 0.00001 0.00009 2.20798 A58 2.11633 0.00001 0.00005 0.00001 0.00006 2.11640 A59 2.08752 -0.00000 -0.00000 -0.00001 -0.00001 2.08751 A60 2.07933 -0.00000 -0.00005 -0.00000 -0.00005 2.07927 A61 2.10651 0.00000 0.00003 0.00000 0.00003 2.10653 A62 2.10115 -0.00000 0.00006 -0.00000 0.00005 2.10120 A63 2.07551 0.00000 -0.00008 0.00000 -0.00008 2.07543 A64 2.08701 0.00000 0.00001 0.00001 0.00002 2.08703 A65 2.10220 0.00000 -0.00001 0.00000 -0.00000 2.10219 A66 2.09397 -0.00001 0.00000 -0.00001 -0.00001 2.09396 A67 2.10021 -0.00001 -0.00002 -0.00001 -0.00003 2.10018 A68 2.09084 0.00001 0.00000 0.00001 0.00001 2.09085 A69 2.09213 0.00000 0.00002 0.00000 0.00002 2.09215 A70 2.08718 0.00001 -0.00000 0.00001 0.00001 2.08719 A71 2.09349 -0.00000 0.00000 -0.00001 -0.00001 2.09349 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A73 2.10612 -0.00000 0.00003 -0.00000 0.00003 2.10615 A74 2.07846 -0.00000 -0.00002 -0.00000 -0.00002 2.07844 A75 2.09861 0.00000 -0.00002 0.00000 -0.00001 2.09860 A76 3.14181 -0.00001 0.00008 -0.00002 0.00006 3.14186 A77 3.14157 0.00000 0.00006 -0.00004 0.00002 3.14159 D1 0.00871 -0.00001 0.00032 -0.00060 -0.00028 0.00844 D2 3.13762 -0.00000 0.00028 -0.00037 -0.00010 3.13752 D3 -0.00952 0.00001 -0.00023 0.00061 0.00038 -0.00914 D4 3.12988 0.00000 0.00041 0.00023 0.00064 3.13052 D5 -0.89779 -0.00000 0.00023 -0.00013 0.00010 -0.89769 D6 1.64387 0.00000 0.00021 -0.00016 0.00006 1.64393 D7 2.86343 -0.00001 0.00024 -0.00013 0.00011 2.86354 D8 -0.00678 0.00000 0.00016 -0.00021 -0.00005 -0.00683 D9 3.13460 0.00000 0.00003 -0.00007 -0.00004 3.13456 D10 0.00550 -0.00000 -0.00020 0.00030 0.00010 0.00560 D11 -3.13168 0.00000 -0.00003 0.00007 0.00004 -3.13164 D12 -0.00138 0.00000 -0.00008 0.00016 0.00008 -0.00129 D13 3.13370 -0.00000 -0.00004 0.00006 0.00002 3.13372 D14 0.00515 -0.00000 -0.00005 0.00003 -0.00002 0.00513 D15 -3.13624 -0.00000 0.00008 -0.00011 -0.00003 -3.13627 D16 -0.00277 -0.00000 0.00019 -0.00031 -0.00012 -0.00290 D17 3.13463 -0.00000 0.00003 -0.00009 -0.00006 3.13457 D18 -3.13699 0.00000 0.00015 -0.00019 -0.00005 -3.13703 D19 0.00042 -0.00000 -0.00001 0.00003 0.00002 0.00043 D20 -0.82827 0.00001 -0.00056 0.00041 -0.00015 -0.82841 D21 -2.98185 0.00001 -0.00060 0.00047 -0.00013 -2.98197 D22 1.22434 0.00000 -0.00057 0.00045 -0.00012 1.22423 D23 2.30529 0.00000 -0.00051 0.00028 -0.00023 2.30505 D24 0.15171 0.00000 -0.00055 0.00034 -0.00021 0.15149 D25 -1.92529 0.00000 -0.00052 0.00032 -0.00020 -1.92549 D26 -0.00529 0.00001 -0.00032 0.00041 0.00009 -0.00520 D27 -3.13495 0.00000 -0.00028 0.00020 -0.00007 -3.13503 D28 -0.00236 0.00000 0.00014 0.00007 0.00021 -0.00215 D29 -3.13770 -0.00000 0.00007 -0.00013 -0.00005 -3.13775 D30 1.20909 -0.00001 0.00013 -0.00018 -0.00005 1.20904 D31 -1.28972 -0.00000 0.00016 -0.00018 -0.00002 -1.28974 D32 -2.59417 0.00000 0.00006 -0.00014 -0.00008 -2.59425 D33 -2.96479 -0.00001 0.00018 -0.00025 -0.00007 -2.96486 D34 0.81959 -0.00001 0.00021 -0.00025 -0.00004 0.81955 D35 -0.48486 -0.00000 0.00011 -0.00021 -0.00010 -0.48496 D36 -0.86261 -0.00000 0.00016 -0.00021 -0.00005 -0.86266 D37 2.92176 0.00000 0.00019 -0.00021 -0.00002 2.92174 D38 1.61731 0.00000 0.00009 -0.00017 -0.00008 1.61723 D39 -0.04033 0.00001 -0.00001 0.00014 0.00013 -0.04021 D40 -2.56095 0.00001 -0.00026 0.00015 -0.00011 -2.56106 D41 2.44976 0.00000 -0.00005 0.00013 0.00008 2.44984 D42 -0.07086 0.00001 -0.00029 0.00014 -0.00015 -0.07101 D43 0.07494 0.00000 -0.00011 -0.00009 -0.00020 0.07474 D44 2.67031 0.00000 0.00007 -0.00004 0.00003 2.67034 D45 -2.39714 0.00000 -0.00006 -0.00012 -0.00017 -2.39731 D46 0.19823 0.00000 0.00012 -0.00007 0.00006 0.19828 D47 -2.86831 0.00000 -0.00015 -0.00020 -0.00034 -2.86866 D48 0.28803 0.00000 -0.00016 -0.00014 -0.00030 0.28773 D49 -0.27900 -0.00000 0.00008 -0.00021 -0.00013 -0.27913 D50 2.87734 -0.00000 0.00007 -0.00016 -0.00009 2.87725 D51 2.30170 -0.00000 -0.00014 -0.00023 -0.00037 2.30133 D52 -0.82514 0.00000 -0.00015 -0.00018 -0.00033 -0.82547 D53 0.05847 -0.00000 -0.00002 0.00044 0.00043 0.05890 D54 3.06488 -0.00001 0.00014 0.00022 0.00035 3.06523 D55 -2.48811 0.00000 -0.00026 0.00044 0.00017 -2.48794 D56 0.51829 -0.00000 -0.00011 0.00021 0.00010 0.51839 D57 1.22497 0.00000 -0.00008 0.00050 0.00042 1.22538 D58 -2.05182 -0.00000 0.00007 0.00027 0.00034 -2.05147 D59 -0.20756 -0.00000 0.00005 0.00011 0.00016 -0.20740 D60 -2.55929 -0.00000 0.00013 0.00009 0.00021 -2.55907 D61 2.32148 -0.00000 -0.00014 0.00006 -0.00009 2.32139 D62 -0.03026 -0.00000 -0.00006 0.00003 -0.00003 -0.03028 D63 3.13357 -0.00000 0.00001 0.00005 0.00006 3.13363 D64 -0.21052 -0.00000 -0.00001 0.00009 0.00008 -0.21044 D65 -0.02288 -0.00000 0.00002 -0.00000 0.00002 -0.02286 D66 2.91622 -0.00000 0.00000 0.00003 0.00003 2.91626 D67 -2.83465 -0.00000 -0.00001 0.00005 0.00004 -2.83461 D68 0.50578 0.00000 -0.00005 0.00013 0.00008 0.50586 D69 0.50532 0.00000 0.00001 0.00001 0.00003 0.50534 D70 -2.43744 0.00000 -0.00002 0.00009 0.00007 -2.43737 D71 -0.26956 0.00000 -0.00006 0.00000 -0.00006 -0.26962 D72 2.65826 0.00000 -0.00002 -0.00008 -0.00010 2.65816 D73 2.74943 -0.00001 0.00028 -0.00036 -0.00008 2.74935 D74 -0.25151 -0.00000 0.00012 -0.00012 -0.00000 -0.25151 D75 -0.11583 0.00000 0.00066 0.00006 0.00072 -0.11511 D76 3.01238 0.00001 0.00061 0.00029 0.00091 3.01329 D77 1.20430 0.00000 0.00062 -0.00002 0.00059 1.20489 D78 -1.95068 0.00000 0.00057 0.00021 0.00078 -1.94990 D79 -2.73304 0.00000 0.00049 0.00001 0.00050 -2.73253 D80 0.39517 0.00001 0.00044 0.00025 0.00069 0.39586 D81 0.00887 -0.00001 0.00010 -0.00052 -0.00042 0.00846 D82 -3.13952 -0.00000 0.00017 -0.00031 -0.00013 -3.13965 D83 -3.13028 -0.00000 -0.00060 -0.00011 -0.00071 -3.13099 D84 0.00451 0.00000 -0.00053 0.00011 -0.00043 0.00408 D85 -3.04215 -0.00000 -0.00533 0.00003 -0.00530 -3.04745 D86 0.10062 -0.00000 -0.00526 0.00001 -0.00524 0.09537 D87 0.10653 -0.00000 -0.00540 -0.00020 -0.00560 0.10093 D88 -3.03389 -0.00000 -0.00533 -0.00021 -0.00554 -3.03943 D89 -3.13449 -0.00000 -0.00023 -0.00002 -0.00025 -3.13474 D90 0.01401 -0.00000 -0.00062 -0.00002 -0.00064 0.01338 D91 0.00593 -0.00000 -0.00030 -0.00001 -0.00031 0.00562 D92 -3.12875 -0.00000 -0.00069 -0.00000 -0.00069 -3.12944 D93 3.13580 0.00000 0.00017 0.00002 0.00019 3.13600 D94 -0.00457 0.00000 0.00014 0.00002 0.00016 -0.00441 D95 -0.00464 0.00000 0.00024 0.00001 0.00025 -0.00439 D96 3.13817 0.00000 0.00021 0.00001 0.00022 3.13839 D97 -0.00303 0.00000 0.00016 -0.00000 0.00016 -0.00287 D98 -3.14127 0.00000 -0.00004 0.00001 -0.00004 -3.14131 D99 3.13175 0.00000 0.00054 -0.00000 0.00054 3.13229 D100 -0.00649 0.00000 0.00034 0.00000 0.00034 -0.00615 D101 -0.00122 0.00000 0.00004 0.00001 0.00005 -0.00117 D102 -3.14094 0.00000 -0.00006 0.00001 -0.00005 -3.14099 D103 3.13704 0.00000 0.00025 -0.00000 0.00024 3.13728 D104 -0.00268 0.00000 0.00014 0.00000 0.00014 -0.00254 D105 0.00249 -0.00000 -0.00010 -0.00000 -0.00011 0.00239 D106 -3.14034 -0.00000 -0.00008 -0.00001 -0.00008 -3.14042 D107 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D108 -0.00062 -0.00000 0.00003 -0.00001 0.00002 -0.00061 D109 0.00048 -0.00000 -0.00004 -0.00000 -0.00004 0.00043 D110 3.14084 -0.00000 -0.00001 -0.00000 -0.00001 3.14082 D111 -3.13987 -0.00000 -0.00007 0.00000 -0.00007 -3.13994 D112 0.00049 0.00000 -0.00004 0.00000 -0.00004 0.00046 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.017162 0.000006 NO RMS Displacement 0.002970 0.000004 NO Predicted change in Energy=-3.169054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.639682 5.303045 7.295155 2 9 0 -1.109153 7.924595 3.835624 3 9 0 3.893619 9.620045 3.890532 4 8 0 3.112488 5.623872 4.904061 5 1 0 3.254671 5.386866 3.966046 6 7 0 5.255936 7.458445 0.951874 7 7 0 4.347644 6.053591 2.457972 8 7 0 4.950819 7.087333 3.083324 9 7 0 2.053793 7.542478 8.479815 10 7 0 -0.388279 9.411786 15.448675 11 6 0 4.553871 6.322039 1.181293 12 6 0 5.483800 7.914144 2.172088 13 6 0 4.939342 7.170324 4.535850 14 6 0 3.539028 6.925605 5.064121 15 6 0 2.419828 8.005580 4.926898 16 6 0 1.064232 7.510829 4.592983 17 6 0 0.119730 8.362393 4.149946 18 6 0 0.349521 9.793288 4.250693 19 6 0 1.637636 10.182023 4.200262 20 6 0 2.661361 9.344459 4.366209 21 6 0 3.074498 7.576888 6.296857 22 6 0 2.293699 6.917990 7.364582 23 6 0 1.003215 5.524748 8.871060 24 6 0 1.321737 6.765744 9.351183 25 6 0 0.952975 7.318456 10.668272 26 6 0 0.307323 6.532129 11.632024 27 6 0 -0.040994 7.065614 12.862526 28 6 0 0.259098 8.403694 13.145670 29 6 0 0.907678 9.198825 12.194643 30 6 0 1.250235 8.654586 10.965895 31 6 0 -0.099553 8.961930 14.421368 32 1 0 4.184877 5.676241 0.397743 33 1 0 6.012940 8.816796 2.441209 34 1 0 0.833527 6.460452 4.720877 35 1 0 -0.482740 10.430226 4.545224 36 1 0 3.702231 8.370397 6.690030 37 1 0 0.436282 4.737669 9.346209 38 1 0 0.077598 5.492201 11.427408 39 1 0 -0.540102 6.453623 13.605174 40 1 0 1.138018 10.233857 12.420861 41 1 0 1.752063 9.260907 10.221411 42 1 0 5.327973 8.143914 4.823320 43 1 0 5.582850 6.386373 4.944031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137799 0.000000 3 F 5.942069 5.282546 0.000000 4 O 2.826556 4.925154 4.196046 0.000000 5 H 3.701105 5.049756 4.281795 0.977886 0.000000 6 N 7.613163 7.003404 3.894116 4.855905 4.169141 7 N 5.594168 5.930870 3.870137 2.773738 1.978232 8 N 5.646843 6.163621 2.860749 2.972585 2.558849 9 N 2.567093 5.631940 5.363092 4.193792 5.144208 10 N 9.352768 11.730061 12.327558 11.738506 12.701253 11 C 6.849100 6.456277 4.318884 4.052657 3.212059 12 C 6.916712 6.799595 2.896865 4.281605 3.817648 13 C 4.689163 6.135433 2.740640 2.421670 2.518634 14 C 3.349288 4.910476 2.960246 1.379153 1.911634 15 C 3.677087 3.694746 2.419217 2.480489 2.911676 16 C 3.536550 2.338461 3.598286 2.802271 3.114850 17 C 4.643512 1.341872 3.986379 4.126110 4.326134 18 C 5.576339 2.406663 3.566561 5.044294 5.285591 19 C 5.777785 3.574045 2.345466 4.842237 5.065885 20 C 5.094662 4.063780 1.349324 3.786234 4.021777 21 C 2.868040 4.866364 3.261265 2.399081 3.203332 22 C 1.743733 5.004618 4.682934 2.898158 3.849397 23 C 1.713977 5.964644 7.066226 4.493989 5.398817 24 C 2.543193 6.137879 6.676850 4.928240 5.885341 25 C 3.988906 7.162741 7.738376 6.384453 7.344977 26 C 4.700453 8.045447 9.073447 7.345703 8.292508 27 C 6.076754 9.130376 10.124375 8.681027 9.634675 28 C 6.763769 9.422240 10.017327 9.153871 10.116334 29 C 6.302215 8.692782 8.834677 8.413920 9.367455 30 C 4.985863 7.545884 7.614483 7.028445 7.980830 31 C 8.197274 10.684256 11.281713 10.584846 11.547539 32 H 7.361493 6.700812 5.276173 4.632458 3.698893 33 H 7.418398 7.311951 2.690218 4.967195 4.658068 34 H 2.935368 2.588705 4.476233 2.434561 2.753960 35 H 6.193124 2.678453 4.498614 6.012941 6.303901 36 H 3.745522 5.612111 3.071716 3.328796 4.064709 37 H 2.444309 6.550680 8.096616 5.261189 6.108267 38 H 4.421697 8.059783 9.402426 7.195967 8.110290 39 H 6.774336 9.896044 11.138150 9.473081 10.413984 40 H 7.130038 9.169993 8.985356 9.036192 9.972835 41 H 4.923441 7.123942 6.692926 6.584298 7.509701 42 H 5.271053 6.516152 2.259741 3.356412 3.554548 43 H 4.716986 6.955401 3.797367 2.585671 2.715859 6 7 8 9 10 6 N 0.000000 7 N 2.250986 0.000000 8 N 2.184926 1.350373 0.000000 9 N 8.181117 6.613707 6.141826 0.000000 10 N 15.678965 14.229012 13.667880 7.617286 0.000000 11 C 1.355339 1.320797 2.088293 7.810780 15.411995 12 C 1.322311 2.198690 1.340909 7.189611 14.594246 13 C 3.609451 2.432031 1.454940 4.900994 12.348985 14 C 4.488013 2.864660 2.437799 3.775370 11.377337 15 C 4.913621 3.690843 3.263105 3.601620 10.980468 16 C 5.552549 4.178828 4.190940 4.010946 11.116180 17 C 6.117630 5.105741 5.109098 4.812548 11.358722 18 C 6.356619 5.760570 5.464145 5.084896 11.228744 19 C 5.573329 5.236761 4.669244 5.045290 11.455321 20 C 4.684715 4.161097 3.461506 4.531890 11.494602 21 C 5.774214 4.321848 3.753270 2.410047 9.955573 22 C 7.084474 5.388942 5.041640 1.300493 8.874941 23 C 9.194472 7.252074 7.177961 2.308250 7.765973 24 C 9.300868 7.561721 7.249808 1.377862 6.863315 25 C 10.627486 8.974001 8.577156 2.459946 5.388250 26 C 11.807304 10.035757 9.744258 3.742644 4.831471 27 C 13.041296 11.337507 10.979593 4.880952 3.509031 28 C 13.211758 11.681870 11.180155 5.072754 2.595992 29 C 12.179332 10.794842 10.189284 4.225756 3.509071 30 C 10.851591 9.420397 8.847911 2.839558 4.832535 31 C 14.572886 13.090410 12.552753 6.477176 1.158055 32 H 2.151854 2.100816 3.128928 8.564125 16.167826 33 H 2.153205 3.226266 2.128721 7.332359 14.509438 34 H 5.895682 4.199439 4.475115 4.097492 11.193249 35 H 7.394325 6.844279 6.544894 5.500372 10.951319 36 H 6.014324 4.867696 4.026606 2.570239 9.722686 37 H 10.054678 8.029833 8.070049 3.351706 7.730936 38 H 11.849815 9.949836 9.793695 4.098450 5.634783 39 H 13.953843 12.178267 11.885332 5.846641 3.488879 40 H 12.497913 11.271002 10.565399 4.859425 3.488988 41 H 10.072254 8.791751 8.118420 2.465197 5.650497 42 H 3.932321 3.305354 2.070312 4.944890 12.131826 43 H 4.146508 2.795884 2.086394 5.127630 12.456125 11 12 13 14 15 11 C 0.000000 12 C 2.093141 0.000000 13 C 3.481556 2.537140 0.000000 14 C 4.058393 3.622596 1.516521 0.000000 15 C 4.627959 4.121318 2.683006 1.561341 0.000000 16 C 5.022991 5.055292 3.890461 2.586324 1.481188 17 C 5.712929 5.734640 4.979820 3.819905 2.453858 18 C 6.256784 5.849154 5.294121 4.365573 2.817681 19 C 5.702463 4.904054 4.481542 3.868566 2.424197 20 C 4.781246 3.850472 3.153544 2.666128 1.471499 21 C 5.471032 4.788758 2.596938 1.469557 1.577707 22 C 6.610341 6.175036 3.881343 2.615918 2.672278 23 C 8.507371 8.406015 6.082356 4.783883 4.870086 24 C 8.797197 8.377410 6.036405 4.829166 4.724119 25 C 10.196180 9.647195 7.315714 6.184539 5.965499 26 C 11.282513 10.871811 8.498151 7.330491 7.182788 27 C 12.574455 12.063533 9.703002 8.582033 8.361422 28 C 12.881176 12.163745 9.876988 8.846137 8.507378 29 C 11.952594 11.092471 8.889670 7.933214 7.518680 30 C 10.587409 9.787869 7.560293 6.561928 6.185358 31 C 14.280161 13.502465 11.239385 10.244217 9.869491 32 H 1.080353 3.137468 4.463791 4.873716 5.390219 33 H 3.152789 1.080368 2.872456 4.071426 4.443779 34 H 5.137001 5.498599 4.170836 2.766572 2.224009 35 H 7.318517 6.896524 6.326612 5.359687 3.801248 36 H 5.938624 4.877905 2.758824 2.181202 2.210495 37 H 9.280659 9.329279 7.023882 5.722795 5.843288 38 H 11.211982 10.988803 8.599199 7.384279 7.352534 39 H 13.428280 13.005229 10.620292 9.476902 9.299583 40 H 12.381368 11.371203 9.274087 8.416116 7.922610 41 H 9.910137 8.973920 6.845063 5.936710 5.482119 42 H 4.145217 2.665728 1.086991 2.177748 2.913275 43 H 3.901428 3.166633 1.093294 2.117168 3.553425 16 17 18 19 20 16 C 0.000000 17 C 1.346673 0.000000 18 C 2.416111 1.452726 0.000000 19 C 2.760127 2.370153 1.346439 0.000000 20 C 2.442222 2.733333 2.357837 1.333066 0.000000 21 C 2.636042 3.735893 4.065060 3.639645 2.649980 22 C 3.089467 4.140812 4.662990 4.593175 3.874684 23 C 4.717009 5.578681 6.324203 6.626391 6.134600 24 C 4.823062 5.571981 6.010510 6.188921 5.770124 25 C 6.079352 6.653772 6.904656 7.106612 6.836613 26 C 7.146947 7.704968 8.069757 8.385854 8.138966 27 C 8.354943 8.810023 9.041923 9.357597 9.202351 28 C 8.636776 8.996898 9.003320 9.224052 9.150675 29 C 7.788393 8.126354 7.985692 8.087623 8.023777 30 C 6.477406 6.915243 6.870362 6.946721 6.784030 31 C 10.002862 10.291241 10.214473 10.439227 10.434328 32 H 5.541135 6.149785 6.819476 6.422590 5.614770 33 H 5.552062 6.152738 6.025121 4.909317 3.900915 34 H 1.082992 2.110177 3.400460 3.842879 3.432821 35 H 3.304282 2.189782 1.088622 2.162545 3.331112 36 H 3.477859 4.391629 4.383566 3.707221 2.726234 37 H 5.538763 6.343499 7.178516 7.587161 7.139601 38 H 7.194280 7.823121 8.371293 8.755558 8.448447 39 H 9.214725 9.668512 9.972518 10.348714 10.196312 40 H 8.288305 8.540920 8.219944 8.235931 8.245546 41 H 5.934229 6.350946 6.156300 6.092272 5.925976 42 H 4.316635 5.256135 5.275729 4.261534 2.959912 43 H 4.669641 5.863523 6.282955 5.524931 4.197529 21 22 23 24 25 21 C 0.000000 22 C 1.477779 0.000000 23 C 3.889474 2.424035 0.000000 24 C 3.613728 2.216861 1.368227 0.000000 25 C 4.865893 3.587796 2.539663 1.475195 0.000000 26 C 6.100228 4.722884 3.020265 2.507159 1.401426 27 C 7.285307 5.974945 4.404139 3.778424 2.422117 28 C 7.450928 6.306179 5.207143 4.267343 2.792258 29 C 6.489196 5.518401 4.955217 3.765182 2.422322 30 C 5.127308 4.132074 3.774287 2.485987 1.400781 31 C 8.831796 7.726809 6.620894 5.705267 4.230195 32 H 6.296423 7.324981 9.052238 9.463016 10.891549 33 H 5.003783 6.455837 8.790785 8.600113 9.774091 34 H 2.958393 3.054606 4.257740 4.665971 6.010154 35 H 4.885048 5.290860 6.707058 6.307282 7.016845 36 H 1.085492 2.132715 4.487683 3.914512 4.948879 37 H 4.931520 3.482907 1.080127 2.212949 2.945384 38 H 6.296815 4.842575 2.718960 2.735051 2.162818 39 H 8.230343 6.869574 5.065222 4.654063 3.406260 40 H 6.950746 6.156016 5.898726 4.635136 3.406666 41 H 4.470668 3.734180 4.042661 2.677371 2.147404 42 H 2.751542 4.143396 6.476709 6.200873 7.347480 43 H 3.088575 4.118276 6.094014 6.141986 7.421015 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407532 1.400244 0.000000 29 C 2.790741 2.428298 1.399050 0.000000 30 C 2.416120 2.790934 2.407637 1.386853 0.000000 31 C 3.721549 2.455490 1.437937 2.455390 3.722456 32 H 11.915411 13.234771 13.614712 12.740309 11.365232 33 H 11.056439 12.178695 12.159887 11.015404 9.766266 34 H 6.931520 8.210813 8.665062 7.959985 6.632354 35 H 8.126628 8.982943 8.867064 7.871672 6.883395 36 H 6.271199 7.335796 7.316527 6.228690 4.937213 37 H 2.908894 4.244009 5.282712 5.313916 4.316034 38 H 1.084477 2.132899 3.385581 3.875144 3.404226 39 H 2.148864 1.084052 2.156999 3.409076 3.874963 40 H 3.874934 3.409237 2.155770 1.084215 2.150259 41 H 3.394604 3.874255 3.393384 2.147204 1.083381 42 H 8.611807 9.727146 9.747949 8.659576 7.390532 43 H 8.519488 9.736095 9.983927 9.074056 7.757525 31 32 33 34 35 31 C 0.000000 32 H 15.027114 0.000000 33 H 13.450199 4.169011 0.000000 34 H 10.061190 5.525941 6.129891 0.000000 35 H 9.992044 7.847842 7.015974 4.185990 0.000000 36 H 8.635801 6.861800 4.857070 3.969246 5.133914 37 H 6.624858 9.747201 9.768184 4.951715 7.503283 38 H 4.586306 11.771029 11.270892 6.818101 8.488965 39 H 2.674297 14.048700 13.159068 8.989863 9.894410 40 H 2.674212 13.214030 11.196714 8.580271 8.043077 41 H 4.599730 10.736520 8.881658 6.240362 6.211340 42 H 11.056660 5.194401 2.568346 4.800477 6.250515 43 H 11.346502 4.809091 3.515118 4.755140 7.300902 36 37 38 39 40 36 H 0.000000 37 H 5.560434 0.000000 38 H 6.623045 2.242624 0.000000 39 H 8.336104 4.694316 2.459380 0.000000 40 H 6.549053 6.336719 4.959309 4.302192 0.000000 41 H 4.131200 4.791340 4.296674 4.958298 2.482190 42 H 2.485747 7.482491 8.843755 10.696371 8.924473 43 H 3.243700 6.970263 8.552282 10.607095 9.511186 41 42 43 41 H 0.000000 42 H 6.570707 0.000000 43 H 7.126613 1.780023 0.000000 Symmetry turned off 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 0.0637719 0.0618985 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4086889593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.004295 -0.003080 0.002085 Rot= 1.000000 0.000063 -0.000021 -0.000165 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2525 1378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3227 240. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408555 A.U. after 7 cycles NFock= 7 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 0.000026286 0.000016347 0.000002443 2 9 -0.000010552 -0.000001578 -0.000004498 3 9 -0.000008375 0.000004057 0.000000678 4 8 0.000004710 0.000020661 0.000020702 5 1 -0.000003474 -0.000008906 -0.000041461 6 7 -0.000044273 -0.000030177 0.000040930 7 7 0.000001664 0.000020931 -0.000003337 8 7 -0.000011156 -0.000006493 0.000015033 9 7 -0.000003576 -0.000009851 -0.000008515 10 7 0.000002264 -0.000016460 -0.000014999 11 6 0.000007799 -0.000007110 -0.000059374 12 6 0.000038467 0.000016829 0.000029036 13 6 -0.000003242 0.000006185 0.000012766 14 6 0.000014685 -0.000025124 -0.000017369 15 6 -0.000019846 0.000015871 0.000062083 16 6 0.000000919 -0.000020343 -0.000005546 17 6 0.000027132 0.000017895 0.000004016 18 6 0.000001436 0.000016569 -0.000004840 19 6 -0.000022284 -0.000066905 0.000021331 20 6 0.000030096 0.000053433 -0.000037658 21 6 -0.000006359 0.000015288 -0.000023583 22 6 -0.000016865 -0.000007884 -0.000005004 23 6 -0.000016482 0.000007331 0.000019794 24 6 0.000003965 -0.000006118 -0.000006983 25 6 0.000000886 -0.000006301 0.000003963 26 6 -0.000003719 0.000010287 0.000012366 27 6 0.000009109 -0.000008798 -0.000025721 28 6 -0.000002683 -0.000000788 0.000005892 29 6 -0.000003539 -0.000020447 -0.000003535 30 6 0.000001779 0.000002937 0.000002142 31 6 -0.000000781 0.000018138 0.000019911 32 1 -0.000001576 -0.000000492 -0.000006763 33 1 0.000002126 0.000007112 -0.000006604 34 1 -0.000004220 0.000000274 0.000004170 35 1 0.000003015 0.000007896 -0.000000084 36 1 0.000008048 -0.000001691 0.000002583 37 1 -0.000003724 -0.000008239 -0.000004649 38 1 -0.000002685 -0.000007403 -0.000004859 39 1 -0.000002558 -0.000003895 0.000003855 40 1 0.000000390 0.000002321 0.000002921 41 1 0.000000686 -0.000000614 -0.000000917 42 1 -0.000001740 0.000004749 -0.000001931 43 1 0.000008248 0.000000509 0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066905 RMS 0.000017509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045108 RMS 0.000009832 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= -5.69D-08 DEPred=-3.17D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.12D-02 DXMaxT set to 3.37D-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 --- 0.00013 0.00146 0.00303 0.00961 0.01183 Eigenvalues --- 0.01352 0.01455 0.01548 0.01720 0.01788 Eigenvalues --- 0.01805 0.01863 0.01874 0.02058 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02340 0.02379 Eigenvalues --- 0.02395 0.02486 0.02517 0.02530 0.02602 Eigenvalues --- 0.02968 0.03274 0.04607 0.04723 0.05615 Eigenvalues --- 0.05818 0.05897 0.06436 0.06880 0.06999 Eigenvalues --- 0.08459 0.08955 0.09226 0.11165 0.12859 Eigenvalues --- 0.12873 0.15263 0.15822 0.15980 0.15993 Eigenvalues --- 0.16000 0.16005 0.16031 0.16060 0.16098 Eigenvalues --- 0.16491 0.17515 0.18029 0.20428 0.21184 Eigenvalues --- 0.22013 0.22432 0.22807 0.23102 0.23668 Eigenvalues --- 0.23805 0.24142 0.24257 0.24607 0.24842 Eigenvalues --- 0.24993 0.25114 0.26000 0.26476 0.27465 Eigenvalues --- 0.29646 0.30227 0.30616 0.31240 0.33180 Eigenvalues --- 0.33377 0.34398 0.34463 0.34880 0.34960 Eigenvalues --- 0.35070 0.35220 0.35284 0.35315 0.35405 Eigenvalues --- 0.35439 0.35544 0.35643 0.35831 0.35873 Eigenvalues --- 0.35970 0.36051 0.39857 0.40029 0.41904 Eigenvalues --- 0.42501 0.45382 0.45746 0.46432 0.46724 Eigenvalues --- 0.47177 0.47756 0.48445 0.49285 0.50393 Eigenvalues --- 0.51138 0.51769 0.52125 0.52639 0.54655 Eigenvalues --- 0.55472 0.56446 0.58435 0.59374 0.61534 Eigenvalues --- 0.64388 0.87184 1.30436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.28415664D-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: 2.61324 -1.44378 -0.16947 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00543426 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00002050 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 3.29518 -0.00002 0.00001 -0.00001 0.00000 3.29518 R2 3.23895 0.00001 -0.00004 0.00001 -0.00003 3.23892 R3 2.53577 0.00001 0.00002 -0.00000 0.00002 2.53579 R4 2.54985 -0.00001 -0.00003 -0.00000 -0.00003 2.54982 R5 1.84794 0.00004 -0.00003 0.00003 -0.00000 1.84794 R6 2.60622 -0.00001 0.00004 0.00000 0.00004 2.60626 R7 2.56122 -0.00003 0.00003 -0.00003 0.00000 2.56122 R8 2.49881 0.00001 0.00001 0.00000 0.00001 2.49882 R9 2.55184 0.00002 -0.00003 0.00000 -0.00002 2.55181 R10 2.49594 0.00001 -0.00002 0.00001 -0.00000 2.49594 R11 2.53395 -0.00001 -0.00002 0.00000 -0.00002 2.53393 R12 2.74944 -0.00001 -0.00001 0.00001 0.00000 2.74944 R13 2.45758 -0.00001 -0.00002 -0.00001 -0.00003 2.45755 R14 2.60378 0.00000 0.00000 -0.00000 0.00000 2.60379 R15 2.18841 -0.00002 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04157 0.00001 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00001 0.00000 0.00001 2.04161 R18 2.86581 -0.00001 -0.00003 0.00000 -0.00003 2.86578 R19 2.05412 0.00000 0.00001 0.00000 0.00001 2.05413 R20 2.06603 0.00001 0.00001 0.00000 0.00002 2.06604 R21 2.95051 0.00001 -0.00016 0.00001 -0.00015 2.95036 R22 2.77706 0.00000 0.00002 -0.00000 0.00001 2.77707 R23 2.79904 0.00001 0.00001 0.00001 0.00002 2.79906 R24 2.78073 0.00003 0.00001 0.00001 0.00002 2.78075 R25 2.98143 -0.00002 0.00012 -0.00000 0.00012 2.98156 R26 2.54484 0.00000 -0.00003 0.00000 -0.00002 2.54482 R27 2.04656 0.00000 0.00001 0.00000 0.00001 2.04657 R28 2.74526 -0.00001 0.00002 -0.00001 0.00001 2.74527 R29 2.54440 -0.00003 -0.00000 -0.00001 -0.00001 2.54439 R30 2.05720 0.00000 -0.00001 0.00000 -0.00000 2.05719 R31 2.51913 -0.00002 0.00001 -0.00001 0.00000 2.51913 R32 2.79260 0.00001 -0.00001 0.00001 -0.00000 2.79259 R33 2.05128 0.00000 0.00001 0.00000 0.00001 2.05129 R34 2.58557 -0.00001 0.00002 0.00000 0.00002 2.58559 R35 2.04114 0.00001 -0.00002 0.00000 -0.00001 2.04113 R36 2.78771 -0.00000 0.00004 0.00000 0.00004 2.78776 R37 2.64831 -0.00000 0.00002 -0.00000 0.00002 2.64833 R38 2.64709 -0.00000 -0.00003 0.00001 -0.00002 2.64707 R39 2.61853 -0.00001 0.00001 -0.00001 -0.00000 2.61852 R40 2.04936 0.00001 -0.00002 0.00000 -0.00001 2.04935 R41 2.64608 0.00000 -0.00002 0.00001 -0.00001 2.64607 R42 2.04856 0.00000 0.00000 0.00000 0.00001 2.04857 R43 2.64382 -0.00001 -0.00003 0.00000 -0.00003 2.64379 R44 2.71731 0.00001 0.00002 -0.00000 0.00002 2.71733 R45 2.62077 -0.00000 0.00004 -0.00001 0.00003 2.62080 R46 2.04887 0.00001 -0.00001 0.00001 -0.00000 2.04887 R47 2.04729 0.00000 -0.00001 0.00000 -0.00001 2.04728 A1 1.55367 0.00001 -0.00003 0.00001 -0.00003 1.55364 A2 1.87037 0.00001 0.00003 -0.00001 0.00002 1.87039 A3 1.79468 0.00005 -0.00008 0.00003 -0.00005 1.79463 A4 1.79496 0.00002 -0.00006 0.00004 -0.00002 1.79495 A5 1.91226 -0.00001 0.00003 -0.00003 0.00000 1.91226 A6 2.09725 0.00001 -0.00002 0.00006 0.00004 2.09729 A7 2.27366 -0.00001 -0.00001 -0.00003 -0.00004 2.27362 A8 1.94941 0.00001 0.00006 0.00000 0.00006 1.94947 A9 1.99864 -0.00004 0.00007 -0.00004 0.00003 1.99868 A10 2.15959 0.00002 -0.00007 0.00002 -0.00005 2.15955 A11 2.12495 0.00002 -0.00001 0.00002 0.00001 2.12496 A12 1.92421 -0.00002 0.00003 -0.00000 0.00003 1.92424 A13 2.21705 0.00000 -0.00001 -0.00002 -0.00003 2.21702 A14 2.14191 0.00002 -0.00001 0.00002 0.00000 2.14191 A15 1.92393 -0.00002 -0.00001 -0.00001 -0.00002 1.92391 A16 1.88840 0.00001 -0.00001 -0.00001 -0.00002 1.88839 A17 1.90412 0.00000 -0.00003 0.00002 -0.00001 1.90411 A18 1.96334 0.00001 -0.00001 -0.00000 -0.00002 1.96333 A19 1.87311 0.00001 0.00005 0.00000 0.00006 1.87317 A20 1.91035 -0.00000 0.00000 -0.00000 0.00000 1.91036 A21 1.97954 -0.00001 -0.00004 -0.00001 -0.00005 1.97950 A22 2.00531 -0.00001 0.00003 0.00001 0.00004 2.00535 A23 2.00192 0.00001 -0.00004 0.00004 -0.00001 2.00192 A24 2.11725 0.00002 -0.00004 0.00002 -0.00002 2.11723 A25 2.10897 0.00001 0.00006 -0.00004 0.00002 2.10899 A26 2.03176 -0.00001 0.00018 -0.00002 0.00015 2.03191 A27 2.14741 0.00001 0.00005 0.00004 0.00009 2.14750 A28 1.94792 0.00000 0.00001 -0.00001 -0.00000 1.94791 A29 2.07688 -0.00001 -0.00012 -0.00006 -0.00017 2.07671 A30 2.10596 0.00001 -0.00013 0.00005 -0.00008 2.10588 A31 2.09999 -0.00001 -0.00003 -0.00000 -0.00003 2.09996 A32 2.08553 0.00000 -0.00003 0.00000 -0.00003 2.08550 A33 2.09757 0.00000 0.00006 0.00000 0.00006 2.09763 A34 2.10954 -0.00000 -0.00001 0.00001 -0.00001 2.10953 A35 2.07426 -0.00000 0.00002 -0.00002 0.00001 2.07427 A36 2.08184 0.00000 -0.00001 0.00001 -0.00000 2.08184 A37 2.01873 -0.00002 0.00002 -0.00001 0.00001 2.01874 A38 2.06477 0.00001 0.00001 0.00001 0.00002 2.06479 A39 2.18047 0.00000 -0.00005 0.00001 -0.00004 2.18043 A40 2.15151 0.00004 -0.00004 0.00004 -0.00001 2.15150 A41 2.06015 0.00002 -0.00001 0.00004 0.00004 2.06019 A42 2.12835 0.00001 0.00001 -0.00000 0.00001 2.12836 A43 2.08639 -0.00003 -0.00002 -0.00004 -0.00005 2.08634 A44 2.18401 -0.00001 0.00002 -0.00001 0.00001 2.18402 A45 2.03198 0.00000 0.00006 0.00001 0.00007 2.03205 A46 2.12856 -0.00002 -0.00016 -0.00006 -0.00022 2.12834 A47 1.93462 0.00001 -0.00006 0.00003 -0.00003 1.93459 A48 1.94957 0.00000 0.00009 0.00001 0.00011 1.94968 A49 1.99290 -0.00001 -0.00000 -0.00000 -0.00000 1.99290 A50 2.19240 0.00000 -0.00000 0.00000 -0.00000 2.19240 A51 2.09781 0.00000 0.00001 -0.00000 0.00001 2.09782 A52 1.93212 -0.00001 0.00009 -0.00001 0.00007 1.93220 A53 2.10031 0.00000 -0.00022 -0.00001 -0.00023 2.10009 A54 2.25075 0.00001 0.00013 0.00002 0.00015 2.25090 A55 1.99662 0.00000 -0.00010 0.00000 -0.00010 1.99653 A56 2.07856 -0.00000 -0.00006 -0.00002 -0.00007 2.07849 A57 2.20798 0.00000 0.00016 0.00001 0.00017 2.20815 A58 2.11640 0.00000 0.00011 0.00000 0.00012 2.11651 A59 2.08751 -0.00000 -0.00001 -0.00001 -0.00002 2.08749 A60 2.07927 0.00000 -0.00010 0.00000 -0.00009 2.07918 A61 2.10653 0.00000 0.00005 -0.00000 0.00005 2.10658 A62 2.10120 -0.00000 0.00010 -0.00000 0.00010 2.10130 A63 2.07543 0.00000 -0.00014 0.00000 -0.00014 2.07529 A64 2.08703 0.00000 0.00003 0.00000 0.00003 2.08706 A65 2.10219 0.00000 -0.00001 0.00000 -0.00001 2.10219 A66 2.09396 -0.00000 -0.00001 -0.00001 -0.00002 2.09394 A67 2.10018 -0.00001 -0.00005 -0.00001 -0.00006 2.10012 A68 2.09085 0.00001 0.00001 0.00000 0.00002 2.09087 A69 2.09215 -0.00000 0.00004 0.00000 0.00004 2.09219 A70 2.08719 0.00001 0.00001 0.00001 0.00002 2.08721 A71 2.09349 -0.00000 -0.00001 -0.00001 -0.00002 2.09347 A72 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A73 2.10615 -0.00000 0.00006 -0.00001 0.00005 2.10620 A74 2.07844 0.00000 -0.00003 0.00000 -0.00003 2.07841 A75 2.09860 0.00000 -0.00003 0.00000 -0.00002 2.09857 A76 3.14186 -0.00001 0.00011 -0.00003 0.00007 3.14194 A77 3.14159 -0.00000 0.00003 -0.00007 -0.00004 3.14154 D1 0.00844 0.00001 -0.00041 0.00041 -0.00000 0.00843 D2 3.13752 0.00000 -0.00012 0.00020 0.00007 3.13760 D3 -0.00914 -0.00001 0.00059 -0.00042 0.00018 -0.00897 D4 3.13052 -0.00000 0.00113 -0.00017 0.00096 3.13148 D5 -0.89769 -0.00001 0.00022 -0.00035 -0.00013 -0.89782 D6 1.64393 0.00000 0.00014 -0.00032 -0.00019 1.64375 D7 2.86354 -0.00001 0.00023 -0.00031 -0.00008 2.86346 D8 -0.00683 0.00001 -0.00008 0.00001 -0.00007 -0.00689 D9 3.13456 0.00000 -0.00006 0.00007 0.00001 3.13458 D10 0.00560 -0.00001 0.00015 -0.00015 0.00000 0.00560 D11 -3.13164 0.00000 0.00006 0.00005 0.00011 -3.13153 D12 -0.00129 -0.00000 0.00012 -0.00022 -0.00009 -0.00139 D13 3.13372 -0.00000 0.00002 -0.00008 -0.00006 3.13366 D14 0.00513 -0.00000 -0.00003 0.00013 0.00010 0.00523 D15 -3.13627 0.00000 -0.00004 0.00007 0.00002 -3.13624 D16 -0.00290 0.00001 -0.00018 0.00024 0.00006 -0.00284 D17 3.13457 -0.00000 -0.00009 0.00005 -0.00005 3.13453 D18 -3.13703 0.00001 -0.00006 0.00008 0.00002 -3.13701 D19 0.00043 -0.00000 0.00003 -0.00011 -0.00008 0.00035 D20 -0.82841 0.00001 -0.00035 0.00045 0.00011 -0.82831 D21 -2.98197 0.00001 -0.00032 0.00047 0.00015 -2.98182 D22 1.22423 0.00000 -0.00030 0.00047 0.00016 1.22439 D23 2.30505 0.00001 -0.00048 0.00063 0.00015 2.30520 D24 0.15149 0.00000 -0.00045 0.00064 0.00019 0.15169 D25 -1.92549 0.00000 -0.00043 0.00064 0.00020 -1.92529 D26 -0.00520 -0.00000 0.00011 -0.00028 -0.00017 -0.00537 D27 -3.13503 -0.00000 -0.00016 -0.00008 -0.00024 -3.13527 D28 -0.00215 -0.00000 0.00037 -0.00005 0.00032 -0.00183 D29 -3.13775 -0.00000 -0.00007 0.00006 -0.00002 -3.13777 D30 1.20904 -0.00001 -0.00006 0.00004 -0.00002 1.20902 D31 -1.28974 -0.00000 0.00000 0.00002 0.00002 -1.28972 D32 -2.59425 0.00000 -0.00012 0.00003 -0.00008 -2.59433 D33 -2.96486 -0.00001 -0.00008 0.00002 -0.00007 -2.96493 D34 0.81955 -0.00000 -0.00002 -0.00001 -0.00003 0.81952 D35 -0.48496 -0.00000 -0.00014 0.00001 -0.00013 -0.48509 D36 -0.86266 -0.00000 -0.00005 0.00002 -0.00004 -0.86270 D37 2.92174 0.00000 0.00001 -0.00001 0.00000 2.92174 D38 1.61723 0.00000 -0.00011 0.00001 -0.00010 1.61713 D39 -0.04021 0.00001 0.00021 0.00009 0.00030 -0.03991 D40 -2.56106 0.00001 -0.00022 0.00008 -0.00014 -2.56120 D41 2.44984 0.00000 0.00012 0.00011 0.00023 2.45007 D42 -0.07101 0.00001 -0.00030 0.00010 -0.00021 -0.07122 D43 0.07474 0.00000 -0.00035 -0.00006 -0.00041 0.07433 D44 2.67034 0.00000 0.00006 -0.00002 0.00003 2.67037 D45 -2.39731 0.00000 -0.00029 -0.00004 -0.00033 -2.39764 D46 0.19828 0.00000 0.00011 -0.00000 0.00011 0.19839 D47 -2.86866 -0.00000 -0.00058 -0.00006 -0.00064 -2.86929 D48 0.28773 0.00000 -0.00052 0.00001 -0.00051 0.28722 D49 -0.27913 -0.00000 -0.00019 -0.00003 -0.00022 -0.27935 D50 2.87725 -0.00000 -0.00013 0.00004 -0.00009 2.87716 D51 2.30133 0.00000 -0.00063 -0.00003 -0.00066 2.30067 D52 -0.82547 0.00000 -0.00056 0.00003 -0.00053 -0.82600 D53 0.05890 -0.00001 0.00068 0.00006 0.00075 0.05965 D54 3.06523 -0.00001 0.00059 0.00008 0.00067 3.06590 D55 -2.48794 0.00000 0.00022 0.00006 0.00028 -2.48766 D56 0.51839 0.00000 0.00013 0.00007 0.00020 0.51859 D57 1.22538 0.00000 0.00066 0.00010 0.00076 1.22614 D58 -2.05147 -0.00000 0.00057 0.00011 0.00068 -2.05079 D59 -0.20740 -0.00001 0.00027 -0.00001 0.00026 -0.20714 D60 -2.55907 -0.00001 0.00037 -0.00000 0.00037 -2.55870 D61 2.32139 -0.00000 -0.00016 -0.00004 -0.00020 2.32119 D62 -0.03028 -0.00000 -0.00006 -0.00003 -0.00008 -0.03037 D63 3.13363 -0.00000 0.00010 0.00003 0.00014 3.13377 D64 -0.21044 -0.00000 0.00012 -0.00001 0.00011 -0.21033 D65 -0.02286 -0.00000 0.00004 -0.00003 0.00001 -0.02285 D66 2.91626 -0.00000 0.00006 -0.00007 -0.00001 2.91624 D67 -2.83461 -0.00000 0.00006 -0.00005 0.00001 -2.83460 D68 0.50586 0.00000 0.00013 -0.00004 0.00008 0.50594 D69 0.50534 0.00000 0.00004 -0.00001 0.00003 0.50538 D70 -2.43737 0.00000 0.00011 -0.00001 0.00011 -2.43726 D71 -0.26962 0.00000 -0.00011 0.00006 -0.00004 -0.26967 D72 2.65816 0.00000 -0.00018 0.00006 -0.00012 2.65804 D73 2.74935 -0.00001 -0.00007 -0.00008 -0.00015 2.74920 D74 -0.25151 -0.00000 0.00002 -0.00009 -0.00007 -0.25158 D75 -0.11511 0.00001 0.00127 0.00051 0.00178 -0.11333 D76 3.01329 0.00000 0.00158 0.00028 0.00185 3.01514 D77 1.20489 0.00000 0.00106 0.00048 0.00154 1.20643 D78 -1.94990 0.00000 0.00136 0.00025 0.00161 -1.94829 D79 -2.73253 0.00001 0.00089 0.00047 0.00136 -2.73117 D80 0.39586 0.00000 0.00120 0.00025 0.00144 0.39730 D81 0.00846 0.00001 -0.00067 0.00036 -0.00031 0.00814 D82 -3.13965 0.00001 -0.00019 0.00024 0.00005 -3.13960 D83 -3.13099 0.00000 -0.00127 0.00008 -0.00119 -3.13218 D84 0.00408 -0.00000 -0.00079 -0.00004 -0.00082 0.00326 D85 -3.04745 -0.00000 -0.00955 -0.00005 -0.00959 -3.05704 D86 0.09537 -0.00000 -0.00944 -0.00005 -0.00950 0.08588 D87 0.10093 -0.00000 -0.01005 0.00008 -0.00997 0.09096 D88 -3.03943 -0.00000 -0.00994 0.00007 -0.00988 -3.04930 D89 -3.13474 -0.00000 -0.00045 -0.00002 -0.00046 -3.13520 D90 0.01338 -0.00000 -0.00114 -0.00001 -0.00115 0.01222 D91 0.00562 -0.00000 -0.00055 -0.00001 -0.00056 0.00507 D92 -3.12944 -0.00000 -0.00125 -0.00000 -0.00125 -3.13069 D93 3.13600 0.00000 0.00034 0.00001 0.00035 3.13635 D94 -0.00441 0.00000 0.00029 0.00000 0.00029 -0.00412 D95 -0.00439 0.00000 0.00044 0.00000 0.00045 -0.00394 D96 3.13839 0.00000 0.00039 -0.00000 0.00039 3.13878 D97 -0.00287 0.00000 0.00029 0.00000 0.00029 -0.00258 D98 -3.14131 0.00000 -0.00007 0.00001 -0.00006 -3.14137 D99 3.13229 0.00000 0.00097 -0.00000 0.00097 3.13326 D100 -0.00615 0.00000 0.00062 0.00000 0.00062 -0.00553 D101 -0.00117 0.00000 0.00009 0.00000 0.00009 -0.00108 D102 -3.14099 0.00000 -0.00009 0.00001 -0.00008 -3.14108 D103 3.13728 0.00000 0.00044 -0.00000 0.00044 3.13772 D104 -0.00254 0.00000 0.00026 0.00001 0.00026 -0.00227 D105 0.00239 -0.00000 -0.00019 -0.00001 -0.00020 0.00219 D106 -3.14042 -0.00000 -0.00015 -0.00000 -0.00015 -3.14058 D107 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14100 D108 -0.00061 -0.00000 0.00003 -0.00001 0.00002 -0.00058 D109 0.00043 -0.00000 -0.00008 0.00000 -0.00008 0.00036 D110 3.14082 0.00000 -0.00002 0.00001 -0.00001 3.14081 D111 -3.13994 -0.00000 -0.00012 -0.00000 -0.00012 -3.14006 D112 0.00046 0.00000 -0.00006 0.00000 -0.00006 0.00040 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.031346 0.000006 NO RMS Displacement 0.005434 0.000004 NO Predicted change in Energy=-6.389025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645297 5.301033 7.296918 2 9 0 -1.110151 7.920806 3.839875 3 9 0 3.891132 9.620585 3.889382 4 8 0 3.114904 5.623731 4.904292 5 1 0 3.256589 5.386817 3.966179 6 7 0 5.253857 7.460019 0.950500 7 7 0 4.347806 6.054487 2.457353 8 7 0 4.950477 7.088813 3.082199 9 7 0 2.054599 7.542342 8.479664 10 7 0 -0.391005 9.414075 15.446531 11 6 0 4.552888 6.323055 1.180515 12 6 0 5.482152 7.915984 2.170541 13 6 0 4.939923 7.171977 4.534725 14 6 0 3.540221 6.925936 5.063961 15 6 0 2.419931 8.004740 4.927330 16 6 0 1.064446 7.508797 4.594684 17 6 0 0.118708 8.359624 4.152904 18 6 0 0.347353 9.790704 4.253730 19 6 0 1.635056 10.180596 4.201917 20 6 0 2.659710 9.343904 4.366540 21 6 0 3.075885 7.576820 6.296990 22 6 0 2.296106 6.917327 7.365091 23 6 0 1.007897 5.522959 8.872398 24 6 0 1.323597 6.765094 9.351462 25 6 0 0.953383 7.318451 10.667899 26 6 0 0.298584 6.535295 11.628067 27 6 0 -0.050443 7.069326 12.858129 28 6 0 0.257819 8.404873 13.144409 29 6 0 0.915143 9.196932 12.196853 30 6 0 1.258446 8.652133 10.968544 31 6 0 -0.101636 8.963678 14.419645 32 1 0 4.183919 5.676899 0.397248 33 1 0 6.010645 8.819148 2.439225 34 1 0 0.834870 6.458173 4.722624 35 1 0 -0.485100 10.426845 4.549434 36 1 0 3.703011 8.371038 6.689711 37 1 0 0.443143 4.734750 9.348254 38 1 0 0.061560 5.497530 11.420851 39 1 0 -0.556690 6.459762 13.597940 40 1 0 1.151672 10.230054 12.425399 41 1 0 1.767003 9.256132 10.226751 42 1 0 5.327749 8.146014 4.821784 43 1 0 5.584542 6.388744 4.942553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138760 0.000000 3 F 5.942525 5.282475 0.000000 4 O 2.826400 4.925508 4.196119 0.000000 5 H 3.701005 5.050294 4.281745 0.977885 0.000000 6 N 7.613143 7.004386 3.893853 4.855878 4.169121 7 N 5.593981 5.931594 3.869924 2.773645 1.978154 8 N 5.646612 6.164211 2.860704 2.972510 2.558803 9 N 2.567077 5.629078 5.363081 4.193876 5.144183 10 N 9.353066 11.724397 12.326680 11.738693 12.701269 11 C 6.849014 6.457168 4.318516 4.052575 3.211986 12 C 6.916586 6.800380 2.896795 4.281551 3.817609 13 C 4.688785 6.135712 2.740823 2.421640 2.518662 14 C 3.349200 4.910613 2.960390 1.379176 1.911665 15 C 3.677640 3.694737 2.419240 2.480468 2.911586 16 C 3.537468 2.338453 3.598229 2.802447 3.115014 17 C 4.644381 1.341881 3.986308 4.126365 4.326516 18 C 5.576988 2.406681 3.566520 5.044426 5.285883 19 C 5.778346 3.574058 2.345458 4.842345 5.066090 20 C 5.095190 4.063796 1.349308 3.786300 4.021828 21 C 2.868038 4.866070 3.261623 2.399101 3.203350 22 C 1.743733 5.003670 4.683190 2.898163 3.849363 23 C 1.713963 5.963395 7.066402 4.493940 5.398716 24 C 2.543249 6.134850 6.676854 4.928367 5.885353 25 C 3.989014 7.158416 7.738119 6.384623 7.345000 26 C 4.700627 8.034930 9.072633 7.346547 8.292968 27 C 6.076962 9.120137 10.123407 8.681744 9.635044 28 C 6.764028 9.417007 10.016708 9.154081 10.116382 29 C 6.302422 8.693066 8.834595 8.413569 9.367142 30 C 4.986017 7.547385 7.614688 7.028001 7.980475 31 C 8.197560 10.678774 11.280964 10.585051 11.547578 32 H 7.361475 6.701789 5.275736 4.632393 3.698832 33 H 7.418260 7.312632 2.690277 4.967149 4.658038 34 H 2.936453 2.588754 4.476145 2.434718 2.754040 35 H 6.193643 2.678507 4.498570 6.012974 6.304150 36 H 3.745373 5.611667 3.072231 3.328856 4.064788 37 H 2.444142 6.550261 8.096870 5.260930 6.107978 38 H 4.421952 8.044648 9.401502 7.197525 8.111264 39 H 6.774532 9.882348 11.136877 9.474126 10.414564 40 H 7.130233 9.173859 8.985526 9.035459 9.972262 41 H 4.923570 7.131150 6.693803 6.583293 7.509010 42 H 5.270736 6.516243 2.260000 3.356397 3.554566 43 H 4.716333 6.955719 3.797578 2.585695 2.715977 6 7 8 9 10 6 N 0.000000 7 N 2.251012 0.000000 8 N 2.184943 1.350361 0.000000 9 N 8.181096 6.613678 6.142021 0.000000 10 N 15.678575 14.228911 13.668028 7.617191 0.000000 11 C 1.355342 1.320796 2.088268 7.810613 15.411544 12 C 1.322318 2.198675 1.340899 7.189767 14.594182 13 C 3.609458 2.432048 1.454943 4.901511 12.349628 14 C 4.488023 2.864615 2.437772 3.775454 11.377308 15 C 4.913556 3.690660 3.262989 3.600883 10.979125 16 C 5.552803 4.178953 4.191090 4.009314 11.113551 17 C 6.118369 5.106252 5.109537 4.810039 11.354193 18 C 6.357453 5.761068 5.464563 5.082159 11.223450 19 C 5.573955 5.237107 4.669573 5.043364 11.451368 20 C 4.684864 4.161121 3.461587 4.530957 11.492519 21 C 5.774268 4.321816 3.753283 2.410037 9.955347 22 C 7.084475 5.388864 5.041652 1.300477 8.874908 23 C 9.194392 7.251917 7.177899 2.308189 7.766398 24 C 9.300861 7.561715 7.250014 1.377864 6.863442 25 C 10.627416 8.974005 8.577432 2.459914 5.388353 26 C 11.807637 10.036402 9.745684 3.743017 4.831519 27 C 13.041467 11.338017 10.980819 4.881179 3.509082 28 C 13.211531 11.681843 11.180390 5.072694 2.596002 29 C 12.178742 10.794257 10.188474 4.225343 3.509071 30 C 10.851066 9.419781 8.847005 2.839017 4.832558 31 C 14.572582 13.090353 12.552953 6.477107 1.158053 32 H 2.151830 2.100825 3.128910 8.563838 16.167169 33 H 2.153198 3.226254 2.128716 7.332628 14.509483 34 H 5.895766 4.199420 4.475145 4.096158 11.191171 35 H 7.395270 6.844800 6.545283 5.497011 10.944463 36 H 6.014451 4.867753 4.026713 2.570589 9.722694 37 H 10.054468 8.029483 8.069765 3.351688 7.731809 38 H 11.850720 9.951200 9.796265 4.099274 5.634735 39 H 13.954237 12.179122 11.887195 5.847013 3.488940 40 H 12.496972 11.269985 10.563791 4.858796 3.488971 41 H 10.071396 8.790598 8.116428 2.464163 5.650491 42 H 3.932288 3.305345 2.070305 4.945505 12.132493 43 H 4.146501 2.795973 2.086397 5.128590 12.457662 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481549 2.537109 0.000000 14 C 4.058338 3.622591 1.516507 0.000000 15 C 4.627763 4.121281 2.682908 1.561262 0.000000 16 C 5.023122 5.055531 3.890549 2.586390 1.481199 17 C 5.713550 5.735252 4.980001 3.819979 2.453835 18 C 6.257456 5.849822 5.294185 4.365522 2.817620 19 C 5.702914 4.904600 4.481596 3.868539 2.424171 20 C 4.781255 3.850655 3.153558 2.666134 1.471510 21 C 5.470995 4.788814 2.596944 1.469564 1.577771 22 C 6.610235 6.175075 3.881442 2.615931 2.672168 23 C 8.507183 8.405975 6.082392 4.783848 4.869973 24 C 8.797049 8.377574 6.036913 4.829281 4.723517 25 C 10.195965 9.647377 7.316405 6.184652 5.964553 26 C 11.282530 10.872924 8.500759 7.331323 7.180478 27 C 12.574348 12.064451 9.705326 8.582685 8.359146 28 C 12.880851 12.163817 9.877692 8.846189 8.506187 29 C 11.952073 11.091678 8.888617 7.932629 7.518755 30 C 10.586947 9.787055 7.558979 6.561276 6.185825 31 C 14.279777 13.502477 11.240069 10.244234 9.868227 32 H 1.080354 3.137433 4.463801 4.873669 5.390004 33 H 3.152758 1.080371 2.872410 4.071423 4.443777 34 H 5.136968 5.498688 4.170885 2.766629 2.224003 35 H 7.319291 6.897221 6.326552 5.359507 3.801131 36 H 5.938667 4.878044 2.758925 2.181257 2.210533 37 H 9.280338 9.329063 7.023615 5.722618 5.843381 38 H 11.212403 10.990904 8.603542 7.385897 7.349410 39 H 13.428288 13.006677 10.623647 9.477911 9.296597 40 H 12.380642 11.369700 9.271754 8.415053 7.923480 41 H 9.909514 8.972226 6.841805 5.935362 5.484174 42 H 4.145169 2.665678 1.086996 2.177727 2.913161 43 H 3.901481 3.166543 1.093302 2.117206 3.553370 16 17 18 19 20 16 C 0.000000 17 C 1.346661 0.000000 18 C 2.416106 1.452733 0.000000 19 C 2.760140 2.370159 1.346432 0.000000 20 C 2.442240 2.733339 2.357828 1.333068 0.000000 21 C 2.635974 3.735610 4.064613 3.639364 2.649987 22 C 3.089010 4.139980 4.662028 4.592558 3.874506 23 C 4.716523 5.577719 6.323137 6.625731 6.134401 24 C 4.821534 5.569496 6.007848 6.187122 5.769307 25 C 6.077213 6.650255 6.900788 7.103906 6.835287 26 C 7.141620 7.696661 8.061074 8.379862 8.135907 27 C 8.349889 8.801956 9.033262 9.351520 9.199224 28 C 8.634315 8.992695 8.998484 9.220528 9.148871 29 C 7.788778 8.126531 7.985497 8.087328 8.023648 30 C 6.478499 6.916467 6.871329 6.947322 6.784434 31 C 10.000314 10.286856 10.209378 10.435466 10.432379 32 H 5.541248 6.150439 6.820197 6.423045 5.614750 33 H 5.552289 6.153274 6.025714 4.909827 3.901112 34 H 1.082998 2.110209 3.400484 3.842898 3.432824 35 H 3.304261 2.189800 1.088620 2.162514 3.331072 36 H 3.477733 4.391213 4.382910 3.706759 2.726183 37 H 5.538753 6.343235 7.178163 7.587008 7.139675 38 H 7.186622 7.811396 8.359464 8.747572 8.444424 39 H 9.207996 9.657865 9.961262 10.340871 10.192265 40 H 8.290533 8.543986 8.222903 8.237825 8.246493 41 H 5.938598 6.357061 6.162642 6.096775 5.928466 42 H 4.316639 5.256153 5.275608 4.261425 2.959835 43 H 4.669775 5.863723 6.282989 5.524955 4.197548 21 22 23 24 25 21 C 0.000000 22 C 1.477777 0.000000 23 C 3.889427 2.423988 0.000000 24 C 3.613752 2.216893 1.368236 0.000000 25 C 4.865862 3.587805 2.539801 1.475218 0.000000 26 C 6.100701 4.723241 3.020209 2.507268 1.401434 27 C 7.285603 5.975187 4.404247 3.778526 2.422156 28 C 7.450792 6.306181 5.207507 4.267459 2.792351 29 C 6.488601 5.518114 4.955672 3.765225 2.422365 30 C 5.126674 4.131726 3.774696 2.485983 1.400771 31 C 8.831621 7.726800 6.621296 5.705396 4.230299 32 H 6.296380 7.324844 9.052015 9.462746 10.891158 33 H 5.003854 6.455919 8.790795 8.600382 9.774409 34 H 2.958403 3.054287 4.257369 4.664675 6.008363 35 H 4.884384 5.289589 6.705606 6.303909 7.011916 36 H 1.085495 2.132790 4.487685 3.914790 4.949179 37 H 4.931420 3.482822 1.080120 2.213032 2.945729 38 H 6.297900 4.843367 2.718605 2.735293 2.162877 39 H 8.230874 6.869950 5.065204 4.654169 3.406290 40 H 6.949794 6.155534 5.899257 4.635147 3.406693 41 H 4.469483 3.733505 4.043155 2.677314 2.147370 42 H 2.751565 4.143542 6.476806 6.201464 7.348265 43 H 3.088589 4.118482 6.094172 6.142944 7.422369 26 27 28 29 30 26 C 0.000000 27 C 1.385663 0.000000 28 C 2.407546 1.400238 0.000000 29 C 2.790694 2.428240 1.399033 0.000000 30 C 2.416052 2.790878 2.407651 1.386869 0.000000 31 C 3.721576 2.455508 1.437949 2.455412 3.722497 32 H 11.914863 13.234131 13.614192 12.739945 11.364977 33 H 11.057959 12.179993 12.160082 11.014453 9.765274 34 H 6.926665 8.206323 8.663088 7.960612 6.633581 35 H 8.115748 8.971971 8.860806 7.871237 6.884368 36 H 6.272753 7.337046 7.316667 6.227593 4.935921 37 H 2.908678 4.244184 5.283460 5.314920 4.316937 38 H 1.084470 2.132805 3.385530 3.875095 3.404209 39 H 2.148860 1.084055 2.156982 3.409022 3.874911 40 H 3.874886 3.409184 2.155744 1.084214 2.150270 41 H 3.394539 3.874194 3.393377 2.147201 1.083375 42 H 8.614662 9.729699 9.748707 8.658358 7.389048 43 H 8.524020 9.740256 9.985449 9.072710 7.755681 31 32 33 34 35 31 C 0.000000 32 H 15.026527 0.000000 33 H 13.450328 4.168973 0.000000 34 H 10.059166 5.525884 6.129989 0.000000 35 H 9.985437 7.848718 7.016579 4.186009 0.000000 36 H 8.635881 6.861833 4.857223 3.969221 5.132972 37 H 6.625679 9.746874 9.768013 4.951777 7.502683 38 H 4.586238 11.770550 11.273614 6.810807 8.474276 39 H 2.674297 14.047937 13.161061 8.983746 9.880199 40 H 2.674230 13.213711 11.194818 8.582551 8.046649 41 H 4.599750 10.736458 8.879472 6.244426 6.218879 42 H 11.057383 5.194362 2.568277 4.800479 6.250246 43 H 11.348047 4.809186 3.514980 4.755267 7.300777 36 37 38 39 40 36 H 0.000000 37 H 5.560322 0.000000 38 H 6.625775 2.241227 0.000000 39 H 8.337965 4.694164 2.459236 0.000000 40 H 6.547013 6.337918 4.959258 4.302145 0.000000 41 H 4.128216 4.792417 4.296685 4.958241 2.482178 42 H 2.485872 7.482314 8.848441 10.700046 8.921760 43 H 3.243795 6.969926 8.559552 10.612987 9.507837 41 42 43 41 H 0.000000 42 H 6.566959 0.000000 43 H 7.121676 1.780035 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278265 0.0637794 0.0619102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4666593882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.008603 -0.006072 0.004119 Rot= 1.000000 0.000124 -0.000039 -0.000326 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2614 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2005 1917. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408562 A.U. after 8 cycles NFock= 8 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 0.000027230 0.000024475 0.000001648 2 9 -0.000005174 0.000003791 -0.000005976 3 9 0.000002641 0.000001841 -0.000000863 4 8 -0.000000374 0.000024463 0.000025373 5 1 -0.000001937 -0.000006307 -0.000041156 6 7 -0.000054763 -0.000034525 0.000061195 7 7 -0.000010381 0.000025645 -0.000013135 8 7 0.000002205 -0.000001455 0.000023884 9 7 0.000002453 -0.000005681 -0.000012248 10 7 0.000001595 -0.000017845 -0.000008641 11 6 0.000016937 -0.000022498 -0.000078554 12 6 0.000039846 0.000035467 0.000019372 13 6 0.000007820 0.000009636 0.000010954 14 6 0.000010971 -0.000045129 -0.000012104 15 6 -0.000017134 0.000030805 0.000076963 16 6 0.000012402 -0.000025410 -0.000005184 17 6 0.000014721 0.000010421 0.000002506 18 6 0.000001644 0.000028818 -0.000001113 19 6 -0.000021196 -0.000080302 0.000022918 20 6 0.000019092 0.000050983 -0.000041703 21 6 -0.000009573 0.000019752 -0.000045339 22 6 -0.000013749 -0.000005834 -0.000005708 23 6 -0.000022902 -0.000002125 0.000029841 24 6 -0.000000215 -0.000011614 -0.000008930 25 6 -0.000002281 -0.000015661 0.000002892 26 6 -0.000009091 0.000004267 0.000021913 27 6 0.000007766 -0.000022277 -0.000032919 28 6 -0.000003799 0.000004171 0.000016816 29 6 0.000002443 -0.000018933 -0.000015953 30 6 0.000004442 0.000025637 0.000012041 31 6 0.000001987 0.000018698 0.000001700 32 1 -0.000002761 -0.000002632 -0.000003631 33 1 0.000003780 0.000003939 -0.000004703 34 1 -0.000004725 0.000002216 0.000006462 35 1 -0.000000721 0.000005671 -0.000003032 36 1 0.000008346 -0.000006188 0.000004391 37 1 -0.000004448 -0.000009457 -0.000004586 38 1 -0.000001370 -0.000004816 -0.000004482 39 1 -0.000002749 -0.000004891 0.000003533 40 1 0.000000721 0.000003953 0.000002309 41 1 -0.000000917 -0.000000948 0.000002176 42 1 -0.000000880 0.000004755 -0.000002304 43 1 0.000002101 0.000005123 0.000003378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080302 RMS 0.000021231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061722 RMS 0.000011498 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= -7.66D-08 DEPred=-6.39D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.02D-02 DXMaxT set to 3.37D-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 --- 0.00016 0.00146 0.00275 0.00941 0.01168 Eigenvalues --- 0.01345 0.01458 0.01549 0.01718 0.01788 Eigenvalues --- 0.01802 0.01862 0.01876 0.02058 0.02076 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02345 0.02378 Eigenvalues --- 0.02403 0.02486 0.02518 0.02539 0.02591 Eigenvalues --- 0.02994 0.03263 0.04675 0.04764 0.05645 Eigenvalues --- 0.05821 0.05864 0.06466 0.06889 0.07045 Eigenvalues --- 0.08479 0.09085 0.09252 0.11149 0.12424 Eigenvalues --- 0.12896 0.15237 0.15829 0.15939 0.15981 Eigenvalues --- 0.15995 0.16000 0.16007 0.16064 0.16093 Eigenvalues --- 0.16537 0.17522 0.17870 0.20450 0.21175 Eigenvalues --- 0.22002 0.22428 0.22795 0.22955 0.23675 Eigenvalues --- 0.23803 0.24086 0.24279 0.24607 0.24887 Eigenvalues --- 0.25006 0.25120 0.26005 0.26617 0.27580 Eigenvalues --- 0.29716 0.30188 0.30664 0.31293 0.33176 Eigenvalues --- 0.33364 0.34398 0.34463 0.34907 0.34966 Eigenvalues --- 0.35085 0.35222 0.35285 0.35328 0.35400 Eigenvalues --- 0.35439 0.35519 0.35658 0.35795 0.35865 Eigenvalues --- 0.35991 0.36033 0.39362 0.40183 0.41898 Eigenvalues --- 0.42500 0.43933 0.45639 0.45788 0.46522 Eigenvalues --- 0.46749 0.47696 0.48190 0.48967 0.50322 Eigenvalues --- 0.50760 0.51719 0.51958 0.52945 0.54327 Eigenvalues --- 0.55229 0.56526 0.58430 0.59705 0.61163 Eigenvalues --- 0.64456 0.76818 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.12769231D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38227 -0.38227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00200107 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000249 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 3.29518 -0.00002 0.00000 -0.00002 -0.00002 3.29516 R2 3.23892 0.00001 -0.00001 0.00003 0.00002 3.23894 R3 2.53579 0.00001 0.00001 -0.00001 -0.00000 2.53579 R4 2.54982 0.00000 -0.00001 -0.00002 -0.00003 2.54979 R5 1.84794 0.00004 -0.00000 0.00004 0.00004 1.84798 R6 2.60626 -0.00001 0.00002 0.00002 0.00004 2.60630 R7 2.56122 -0.00003 0.00000 -0.00003 -0.00003 2.56120 R8 2.49882 0.00001 0.00000 -0.00001 -0.00000 2.49882 R9 2.55181 0.00004 -0.00001 0.00001 0.00001 2.55182 R10 2.49594 0.00001 -0.00000 0.00001 0.00001 2.49595 R11 2.53393 -0.00000 -0.00001 0.00000 -0.00001 2.53393 R12 2.74944 -0.00000 0.00000 0.00001 0.00001 2.74945 R13 2.45755 -0.00001 -0.00001 -0.00001 -0.00003 2.45752 R14 2.60379 0.00001 0.00000 0.00001 0.00001 2.60379 R15 2.18840 -0.00001 -0.00000 -0.00001 -0.00001 2.18839 R16 2.04157 0.00001 0.00000 0.00001 0.00001 2.04158 R17 2.04161 0.00000 0.00000 0.00001 0.00001 2.04161 R18 2.86578 -0.00000 -0.00001 -0.00002 -0.00003 2.86575 R19 2.05413 0.00000 0.00000 0.00002 0.00002 2.05415 R20 2.06604 -0.00000 0.00001 0.00001 0.00001 2.06606 R21 2.95036 0.00001 -0.00006 -0.00015 -0.00021 2.95015 R22 2.77707 -0.00000 0.00001 0.00006 0.00007 2.77714 R23 2.79906 0.00001 0.00001 0.00011 0.00011 2.79917 R24 2.78075 0.00002 0.00001 0.00011 0.00012 2.78087 R25 2.98156 -0.00002 0.00005 -0.00010 -0.00006 2.98150 R26 2.54482 0.00001 -0.00001 -0.00002 -0.00002 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00001 2.04658 R28 2.74527 -0.00001 0.00001 0.00008 0.00009 2.74535 R29 2.54439 -0.00003 -0.00001 -0.00012 -0.00012 2.54427 R30 2.05719 0.00000 -0.00000 -0.00001 -0.00001 2.05719 R31 2.51913 -0.00003 0.00000 -0.00009 -0.00009 2.51904 R32 2.79259 0.00001 -0.00000 0.00002 0.00002 2.79261 R33 2.05129 0.00000 0.00000 0.00000 0.00001 2.05129 R34 2.58559 -0.00000 0.00001 -0.00001 0.00000 2.58559 R35 2.04113 0.00001 -0.00001 0.00001 0.00001 2.04114 R36 2.78776 -0.00000 0.00002 -0.00000 0.00001 2.78777 R37 2.64833 0.00000 0.00001 -0.00001 -0.00000 2.64833 R38 2.64707 0.00002 -0.00001 0.00001 -0.00000 2.64707 R39 2.61852 -0.00002 -0.00000 -0.00001 -0.00001 2.61851 R40 2.04935 0.00000 -0.00001 0.00001 0.00000 2.04935 R41 2.64607 0.00002 -0.00000 0.00000 -0.00000 2.64607 R42 2.04857 0.00001 0.00000 0.00001 0.00001 2.04858 R43 2.64379 0.00000 -0.00001 -0.00000 -0.00001 2.64378 R44 2.71733 -0.00001 0.00001 0.00001 0.00001 2.71734 R45 2.62080 -0.00002 0.00001 -0.00001 0.00000 2.62081 R46 2.04887 0.00001 -0.00000 0.00001 0.00001 2.04887 R47 2.04728 -0.00000 -0.00000 0.00001 0.00000 2.04728 A1 1.55364 0.00002 -0.00001 0.00002 0.00001 1.55365 A2 1.87039 0.00000 0.00001 -0.00004 -0.00004 1.87035 A3 1.79463 0.00006 -0.00002 0.00007 0.00005 1.79468 A4 1.79495 0.00003 -0.00001 0.00003 0.00002 1.79497 A5 1.91226 -0.00001 0.00000 -0.00001 -0.00000 1.91226 A6 2.09729 0.00001 0.00001 0.00007 0.00008 2.09737 A7 2.27362 -0.00000 -0.00002 -0.00006 -0.00008 2.27354 A8 1.94947 0.00001 0.00002 0.00002 0.00004 1.94951 A9 1.99868 -0.00005 0.00001 -0.00006 -0.00005 1.99863 A10 2.15955 0.00003 -0.00002 0.00003 0.00001 2.15956 A11 2.12496 0.00002 0.00001 0.00003 0.00003 2.12500 A12 1.92424 -0.00003 0.00001 -0.00004 -0.00003 1.92421 A13 2.21702 0.00001 -0.00001 -0.00001 -0.00002 2.21700 A14 2.14191 0.00002 0.00000 0.00005 0.00005 2.14196 A15 1.92391 -0.00002 -0.00001 0.00001 0.00000 1.92392 A16 1.88839 0.00000 -0.00001 -0.00005 -0.00006 1.88833 A17 1.90411 0.00001 -0.00000 0.00002 0.00002 1.90414 A18 1.96333 0.00001 -0.00001 -0.00003 -0.00004 1.96329 A19 1.87317 0.00000 0.00002 0.00004 0.00006 1.87323 A20 1.91036 -0.00000 0.00000 0.00000 0.00001 1.91036 A21 1.97950 -0.00000 -0.00002 0.00000 -0.00002 1.97948 A22 2.00535 -0.00001 0.00001 0.00004 0.00005 2.00540 A23 2.00192 0.00000 -0.00000 0.00005 0.00005 2.00197 A24 2.11723 0.00001 -0.00001 0.00004 0.00003 2.11725 A25 2.10899 0.00001 0.00001 -0.00012 -0.00011 2.10888 A26 2.03191 -0.00001 0.00006 0.00003 0.00009 2.03200 A27 2.14750 0.00001 0.00004 0.00001 0.00004 2.14754 A28 1.94791 0.00000 -0.00000 -0.00007 -0.00007 1.94785 A29 2.07671 -0.00001 -0.00007 -0.00010 -0.00016 2.07655 A30 2.10588 0.00001 -0.00003 0.00012 0.00009 2.10597 A31 2.09996 -0.00000 -0.00001 0.00001 0.00000 2.09996 A32 2.08550 0.00000 -0.00001 -0.00002 -0.00003 2.08546 A33 2.09763 -0.00000 0.00002 0.00001 0.00003 2.09766 A34 2.10953 0.00001 -0.00000 0.00004 0.00003 2.10956 A35 2.07427 -0.00001 0.00000 -0.00000 -0.00000 2.07426 A36 2.08184 0.00000 -0.00000 -0.00002 -0.00002 2.08182 A37 2.01874 -0.00002 0.00000 -0.00020 -0.00020 2.01854 A38 2.06479 0.00001 0.00001 0.00010 0.00010 2.06489 A39 2.18043 0.00001 -0.00002 0.00008 0.00006 2.18050 A40 2.15150 0.00005 -0.00000 0.00032 0.00032 2.15182 A41 2.06019 0.00002 0.00001 0.00011 0.00013 2.06032 A42 2.12836 0.00001 0.00000 0.00010 0.00011 2.12846 A43 2.08634 -0.00003 -0.00002 -0.00026 -0.00028 2.08606 A44 2.18402 -0.00001 0.00000 -0.00002 -0.00001 2.18401 A45 2.03205 0.00000 0.00003 0.00001 0.00004 2.03209 A46 2.12834 -0.00001 -0.00009 -0.00004 -0.00013 2.12821 A47 1.93459 0.00001 -0.00001 0.00010 0.00009 1.93468 A48 1.94968 0.00000 0.00004 -0.00001 0.00004 1.94971 A49 1.99290 -0.00001 -0.00000 -0.00002 -0.00002 1.99287 A50 2.19240 0.00000 -0.00000 0.00002 0.00002 2.19242 A51 2.09782 0.00001 0.00000 0.00000 0.00001 2.09783 A52 1.93220 -0.00002 0.00003 -0.00003 -0.00000 1.93219 A53 2.10009 0.00000 -0.00009 -0.00001 -0.00010 2.09999 A54 2.25090 0.00002 0.00006 0.00004 0.00010 2.25100 A55 1.99653 0.00001 -0.00004 0.00001 -0.00003 1.99650 A56 2.07849 -0.00001 -0.00003 -0.00003 -0.00006 2.07843 A57 2.20815 -0.00000 0.00007 0.00002 0.00009 2.20824 A58 2.11651 -0.00000 0.00004 0.00001 0.00005 2.11657 A59 2.08749 -0.00000 -0.00001 -0.00001 -0.00002 2.08747 A60 2.07918 0.00000 -0.00004 -0.00000 -0.00004 2.07915 A61 2.10658 -0.00000 0.00002 0.00000 0.00002 2.10660 A62 2.10130 -0.00000 0.00004 -0.00002 0.00002 2.10132 A63 2.07529 0.00000 -0.00005 0.00001 -0.00004 2.07525 A64 2.08706 0.00000 0.00001 0.00001 0.00002 2.08708 A65 2.10219 0.00000 -0.00000 0.00001 0.00001 2.10220 A66 2.09394 -0.00000 -0.00001 -0.00002 -0.00003 2.09391 A67 2.10012 -0.00000 -0.00002 -0.00002 -0.00004 2.10008 A68 2.09087 0.00001 0.00001 0.00001 0.00002 2.09088 A69 2.09219 -0.00000 0.00001 0.00001 0.00002 2.09222 A70 2.08721 0.00000 0.00001 0.00002 0.00002 2.08724 A71 2.09347 -0.00000 -0.00001 -0.00002 -0.00002 2.09345 A72 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A73 2.10620 -0.00001 0.00002 -0.00001 0.00001 2.10622 A74 2.07841 0.00000 -0.00001 -0.00000 -0.00002 2.07839 A75 2.09857 0.00000 -0.00001 0.00001 0.00000 2.09858 A76 3.14194 -0.00002 0.00003 -0.00006 -0.00003 3.14191 A77 3.14154 0.00000 -0.00002 0.00002 0.00000 3.14154 D1 0.00843 0.00001 -0.00000 -0.00002 -0.00002 0.00841 D2 3.13760 0.00000 0.00003 -0.00008 -0.00006 3.13754 D3 -0.00897 -0.00001 0.00007 0.00001 0.00008 -0.00888 D4 3.13148 -0.00000 0.00037 -0.00001 0.00035 3.13184 D5 -0.89782 -0.00000 -0.00005 -0.00035 -0.00040 -0.89822 D6 1.64375 0.00000 -0.00007 -0.00022 -0.00029 1.64345 D7 2.86346 -0.00001 -0.00003 -0.00021 -0.00025 2.86321 D8 -0.00689 0.00001 -0.00003 0.00007 0.00004 -0.00685 D9 3.13458 0.00000 0.00000 0.00002 0.00002 3.13460 D10 0.00560 -0.00001 0.00000 -0.00006 -0.00006 0.00555 D11 -3.13153 -0.00000 0.00004 0.00003 0.00008 -3.13145 D12 -0.00139 0.00000 -0.00004 0.00001 -0.00002 -0.00141 D13 3.13366 0.00000 -0.00002 0.00007 0.00005 3.13371 D14 0.00523 -0.00001 0.00004 -0.00005 -0.00001 0.00522 D15 -3.13624 0.00000 0.00001 -0.00000 0.00001 -3.13624 D16 -0.00284 0.00000 0.00002 0.00003 0.00005 -0.00279 D17 3.13453 -0.00000 -0.00002 -0.00006 -0.00007 3.13445 D18 -3.13701 0.00001 0.00001 -0.00004 -0.00003 -3.13705 D19 0.00035 0.00000 -0.00003 -0.00013 -0.00016 0.00019 D20 -0.82831 0.00001 0.00004 0.00058 0.00062 -0.82769 D21 -2.98182 0.00001 0.00006 0.00064 0.00070 -2.98112 D22 1.22439 0.00000 0.00006 0.00065 0.00071 1.22510 D23 2.30520 0.00000 0.00006 0.00066 0.00071 2.30592 D24 0.15169 0.00000 0.00007 0.00072 0.00079 0.15248 D25 -1.92529 0.00000 0.00008 0.00073 0.00081 -1.92448 D26 -0.00537 -0.00000 -0.00007 0.00003 -0.00004 -0.00541 D27 -3.13527 -0.00000 -0.00009 0.00008 -0.00001 -3.13528 D28 -0.00183 -0.00000 0.00012 -0.00002 0.00011 -0.00173 D29 -3.13777 -0.00000 -0.00001 -0.00007 -0.00008 -3.13785 D30 1.20902 -0.00000 -0.00001 -0.00020 -0.00020 1.20881 D31 -1.28972 -0.00000 0.00001 -0.00033 -0.00033 -1.29005 D32 -2.59433 0.00000 -0.00003 -0.00027 -0.00030 -2.59463 D33 -2.96493 -0.00001 -0.00003 -0.00027 -0.00030 -2.96523 D34 0.81952 -0.00001 -0.00001 -0.00041 -0.00042 0.81910 D35 -0.48509 0.00000 -0.00005 -0.00034 -0.00039 -0.48549 D36 -0.86270 -0.00000 -0.00001 -0.00026 -0.00027 -0.86297 D37 2.92174 -0.00000 0.00000 -0.00039 -0.00039 2.92135 D38 1.61713 0.00000 -0.00004 -0.00033 -0.00037 1.61677 D39 -0.03991 0.00000 0.00011 0.00015 0.00027 -0.03964 D40 -2.56120 0.00001 -0.00005 0.00022 0.00017 -2.56103 D41 2.45007 0.00001 0.00009 0.00028 0.00037 2.45044 D42 -0.07122 0.00001 -0.00008 0.00035 0.00027 -0.07095 D43 0.07433 0.00001 -0.00016 -0.00009 -0.00025 0.07408 D44 2.67037 0.00000 0.00001 -0.00012 -0.00011 2.67026 D45 -2.39764 0.00000 -0.00013 0.00000 -0.00013 -2.39777 D46 0.19839 -0.00000 0.00004 -0.00003 0.00001 0.19841 D47 -2.86929 0.00000 -0.00024 -0.00033 -0.00058 -2.86987 D48 0.28722 0.00000 -0.00019 -0.00026 -0.00046 0.28676 D49 -0.27935 -0.00001 -0.00008 -0.00037 -0.00046 -0.27981 D50 2.87716 -0.00000 -0.00004 -0.00030 -0.00034 2.87682 D51 2.30067 0.00001 -0.00025 -0.00040 -0.00065 2.30002 D52 -0.82600 0.00001 -0.00020 -0.00033 -0.00053 -0.82654 D53 0.05965 -0.00001 0.00029 0.00065 0.00093 0.06058 D54 3.06590 -0.00001 0.00026 0.00031 0.00057 3.06647 D55 -2.48766 0.00000 0.00011 0.00068 0.00079 -2.48687 D56 0.51859 0.00000 0.00008 0.00035 0.00043 0.51902 D57 1.22614 0.00000 0.00029 0.00079 0.00108 1.22723 D58 -2.05079 -0.00000 0.00026 0.00046 0.00072 -2.05007 D59 -0.20714 -0.00000 0.00010 0.00015 0.00025 -0.20689 D60 -2.55870 -0.00001 0.00014 0.00008 0.00022 -2.55848 D61 2.32119 0.00000 -0.00008 0.00005 -0.00002 2.32116 D62 -0.03037 0.00000 -0.00003 -0.00002 -0.00005 -0.03042 D63 3.13377 -0.00000 0.00005 0.00002 0.00007 3.13384 D64 -0.21033 -0.00000 0.00004 0.00010 0.00015 -0.21018 D65 -0.02285 -0.00000 0.00000 -0.00005 -0.00005 -0.02290 D66 2.91624 -0.00000 -0.00001 0.00003 0.00003 2.91627 D67 -2.83460 0.00000 0.00000 0.00019 0.00019 -2.83441 D68 0.50594 -0.00000 0.00003 0.00032 0.00035 0.50630 D69 0.50538 -0.00000 0.00001 0.00010 0.00012 0.50549 D70 -2.43726 -0.00000 0.00004 0.00023 0.00028 -2.43698 D71 -0.26967 0.00000 -0.00002 -0.00008 -0.00010 -0.26977 D72 2.65804 0.00000 -0.00004 -0.00023 -0.00027 2.65777 D73 2.74920 -0.00001 -0.00006 -0.00050 -0.00056 2.74864 D74 -0.25158 -0.00000 -0.00003 -0.00016 -0.00018 -0.25176 D75 -0.11333 0.00000 0.00068 0.00037 0.00105 -0.11229 D76 3.01514 -0.00000 0.00071 0.00030 0.00101 3.01615 D77 1.20643 0.00000 0.00059 0.00027 0.00086 1.20729 D78 -1.94829 0.00000 0.00062 0.00021 0.00083 -1.94746 D79 -2.73117 0.00001 0.00052 0.00039 0.00091 -2.73026 D80 0.39730 0.00000 0.00055 0.00033 0.00088 0.39818 D81 0.00814 0.00001 -0.00012 -0.00000 -0.00012 0.00802 D82 -3.13960 0.00001 0.00002 0.00006 0.00008 -3.13952 D83 -3.13218 0.00000 -0.00045 0.00003 -0.00043 -3.13260 D84 0.00326 0.00000 -0.00031 0.00009 -0.00022 0.00304 D85 -3.05704 -0.00000 -0.00367 0.00023 -0.00344 -3.06048 D86 0.08588 -0.00000 -0.00363 0.00019 -0.00344 0.08243 D87 0.09096 -0.00000 -0.00381 0.00016 -0.00365 0.08731 D88 -3.04930 -0.00000 -0.00378 0.00012 -0.00365 -3.05296 D89 -3.13520 -0.00000 -0.00018 -0.00004 -0.00022 -3.13542 D90 0.01222 -0.00000 -0.00044 -0.00001 -0.00045 0.01177 D91 0.00507 -0.00000 -0.00021 -0.00000 -0.00022 0.00485 D92 -3.13069 -0.00000 -0.00048 0.00003 -0.00044 -3.13114 D93 3.13635 0.00000 0.00014 0.00004 0.00018 3.13653 D94 -0.00412 0.00000 0.00011 0.00004 0.00015 -0.00397 D95 -0.00394 0.00000 0.00017 0.00000 0.00017 -0.00377 D96 3.13878 0.00000 0.00015 -0.00000 0.00015 3.13892 D97 -0.00258 0.00000 0.00011 -0.00000 0.00011 -0.00247 D98 -3.14137 0.00000 -0.00002 0.00002 0.00000 -3.14137 D99 3.13326 0.00000 0.00037 -0.00004 0.00033 3.13360 D100 -0.00553 0.00000 0.00024 -0.00001 0.00023 -0.00530 D101 -0.00108 0.00000 0.00003 0.00001 0.00005 -0.00104 D102 -3.14108 0.00000 -0.00003 0.00002 -0.00001 -3.14108 D103 3.13772 0.00000 0.00017 -0.00001 0.00015 3.13788 D104 -0.00227 0.00000 0.00010 -0.00000 0.00010 -0.00217 D105 0.00219 -0.00000 -0.00008 -0.00001 -0.00009 0.00210 D106 -3.14058 -0.00000 -0.00006 -0.00001 -0.00007 -3.14064 D107 -3.14100 -0.00000 -0.00001 -0.00003 -0.00004 -3.14104 D108 -0.00058 -0.00000 0.00001 -0.00002 -0.00001 -0.00059 D109 0.00036 -0.00000 -0.00003 0.00001 -0.00002 0.00033 D110 3.14081 0.00000 -0.00001 0.00001 0.00001 3.14082 D111 -3.14006 0.00000 -0.00005 0.00000 -0.00005 -3.14011 D112 0.00040 0.00000 -0.00002 0.00001 -0.00002 0.00038 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.010999 0.000006 NO RMS Displacement 0.002001 0.000004 NO Predicted change in Energy=-5.638733D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647756 5.300124 7.297600 2 9 0 -1.110872 7.919764 3.842515 3 9 0 3.889816 9.620641 3.887799 4 8 0 3.115760 5.623727 4.904112 5 1 0 3.257024 5.387039 3.965853 6 7 0 5.253796 7.460124 0.949967 7 7 0 4.347557 6.054980 2.457007 8 7 0 4.950470 7.089256 3.081707 9 7 0 2.054758 7.542283 8.479451 10 7 0 -0.392206 9.415006 15.445513 11 6 0 4.552622 6.323332 1.180115 12 6 0 5.482298 7.916192 2.169930 13 6 0 4.940117 7.172661 4.534225 14 6 0 3.540624 6.926106 5.063731 15 6 0 2.420009 8.004467 4.927519 16 6 0 1.064416 7.508165 4.595584 17 6 0 0.118082 8.358834 4.154817 18 6 0 0.346395 9.789992 4.255932 19 6 0 1.633949 10.180015 4.203078 20 6 0 2.659073 9.343750 4.366542 21 6 0 3.076474 7.576795 6.296978 22 6 0 2.297062 6.917037 7.365196 23 6 0 1.009879 5.522114 8.872890 24 6 0 1.324262 6.764779 9.351450 25 6 0 0.953426 7.318429 10.667597 26 6 0 0.295487 6.536421 11.626552 27 6 0 -0.053829 7.070697 12.856419 28 6 0 0.257175 8.405387 13.143727 29 6 0 0.917475 9.196336 12.197326 30 6 0 1.261093 8.651293 10.969210 31 6 0 -0.102583 8.964443 14.418776 32 1 0 4.183483 5.677165 0.396930 33 1 0 6.010947 8.819324 2.438431 34 1 0 0.835300 6.457416 4.723357 35 1 0 -0.485874 10.425854 4.552737 36 1 0 3.703477 8.371169 6.689588 37 1 0 0.446064 4.733397 9.349023 38 1 0 0.056005 5.499391 11.418482 39 1 0 -0.562510 6.462008 13.595287 40 1 0 1.156072 10.228820 12.426626 41 1 0 1.771951 9.254458 10.228319 42 1 0 5.327503 8.146970 4.820999 43 1 0 5.585216 6.389839 4.942103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139081 0.000000 3 F 5.943101 5.282226 0.000000 4 O 2.826400 4.925767 4.196114 0.000000 5 H 3.701058 5.050586 4.281344 0.977909 0.000000 6 N 7.613250 7.006219 3.893473 4.855802 4.168975 7 N 5.593752 5.932242 3.869191 2.773378 1.977884 8 N 5.646473 6.165098 2.860539 2.972389 2.558714 9 N 2.567042 5.627156 5.363793 4.193999 5.144228 10 N 9.353191 11.720998 12.327155 11.738856 12.701337 11 C 6.849001 6.458493 4.317767 4.052428 3.211784 12 C 6.916684 6.802017 2.896933 4.281547 3.817564 13 C 4.688526 6.136049 2.741096 2.421630 2.518788 14 C 3.349169 4.910716 2.960621 1.379195 1.911673 15 C 3.677925 3.694798 2.419374 2.480431 2.911413 16 C 3.537884 2.338462 3.598111 2.802554 3.115007 17 C 4.644642 1.341880 3.986156 4.126539 4.326688 18 C 5.577114 2.406719 3.566515 5.044530 5.286010 19 C 5.778373 3.573903 2.345472 4.842207 5.065892 20 C 5.095564 4.063843 1.349293 3.786306 4.021648 21 C 2.868050 4.865787 3.262357 2.399186 3.203400 22 C 1.743725 5.002875 4.683869 2.898250 3.849409 23 C 1.713974 5.962464 7.067043 4.494025 5.398788 24 C 2.543259 6.132881 6.677537 4.928517 5.885439 25 C 3.989052 7.155744 7.738749 6.384784 7.345080 26 C 4.700734 8.030113 9.073033 7.346983 8.293256 27 C 6.077071 9.115301 10.123769 8.682120 9.635279 28 C 6.764140 9.413816 10.017242 9.154256 10.116466 29 C 6.302468 8.691760 8.835332 8.413499 9.367037 30 C 4.986038 7.546597 7.615524 7.027899 7.980357 31 C 8.197687 10.675453 11.281460 10.585223 11.547657 32 H 7.361475 6.703096 5.274790 4.632232 3.698610 33 H 7.418472 7.314435 2.691092 4.967246 4.658078 34 H 2.937029 2.588808 4.475960 2.434791 2.753954 35 H 6.193526 2.678717 4.498575 6.012957 6.304234 36 H 3.745262 5.611376 3.073423 3.328930 4.064860 37 H 2.444091 6.549703 8.097503 5.260912 6.107967 38 H 4.422110 8.038351 9.401809 7.198235 8.111771 39 H 6.774668 9.876351 11.137123 9.474646 10.414912 40 H 7.130267 9.173753 8.986368 9.035235 9.972037 41 H 4.923546 7.132361 6.694897 6.582949 7.508718 42 H 5.270542 6.516265 2.260423 3.356407 3.554627 43 H 4.715870 6.956102 3.797897 2.585843 2.716459 6 7 8 9 10 6 N 0.000000 7 N 2.250971 0.000000 8 N 2.184918 1.350364 0.000000 9 N 8.181303 6.613533 6.142151 0.000000 10 N 15.678640 14.228718 13.668101 7.617135 0.000000 11 C 1.355327 1.320802 2.088295 7.810600 15.411403 12 C 1.322316 2.198672 1.340896 7.190124 14.594428 13 C 3.609423 2.432113 1.454947 4.901706 12.349817 14 C 4.488117 2.864440 2.437766 3.775528 11.377309 15 C 4.914019 3.690443 3.263107 3.600450 10.978450 16 C 5.553714 4.179028 4.191506 4.008287 11.112099 17 C 6.119993 5.106737 5.110320 4.808319 11.351463 18 C 6.359267 5.761575 5.465371 5.080237 11.220199 19 C 5.575288 5.237208 4.670073 5.042031 11.449143 20 C 4.685469 4.160927 3.461798 4.530618 11.491692 21 C 5.774502 4.321683 3.753334 2.410038 9.955222 22 C 7.084659 5.388691 5.041677 1.300464 8.874882 23 C 9.194532 7.251730 7.177882 2.308170 7.766583 24 C 9.301057 7.561579 7.250128 1.377868 6.863495 25 C 10.627587 8.973863 8.577565 2.459884 5.388398 26 C 11.807944 10.036514 9.746224 3.743133 4.831525 27 C 13.041708 11.338062 10.981272 4.881228 3.509087 28 C 13.211644 11.681679 11.180495 5.072645 2.596005 29 C 12.178719 10.793859 10.188196 4.225151 3.509102 30 C 10.851074 9.419379 8.846704 2.838787 4.832591 31 C 14.572666 13.090173 12.553040 6.477055 1.158048 32 H 2.151828 2.100853 3.128946 8.563719 16.166887 33 H 2.153190 3.226269 2.128744 7.333225 14.509975 34 H 5.896355 4.199315 4.475362 4.095395 11.190118 35 H 7.397251 6.845340 6.546041 5.494440 10.939979 36 H 6.014711 4.867681 4.026798 2.570784 9.722676 37 H 10.054525 8.029204 8.069634 3.351700 7.732228 38 H 11.851216 9.951590 9.797208 4.099553 5.634706 39 H 13.954561 12.179315 11.887883 5.847125 3.488916 40 H 12.496829 11.269420 10.563230 4.858530 3.489001 41 H 10.071281 8.789977 8.115735 2.463750 5.650527 42 H 3.932185 3.305325 2.070277 4.945783 12.132736 43 H 4.146384 2.796360 2.086422 5.128849 12.458043 11 12 13 14 15 11 C 0.000000 12 C 2.093140 0.000000 13 C 3.481604 2.537063 0.000000 14 C 4.058319 3.622769 1.516492 0.000000 15 C 4.627882 4.121857 2.682820 1.561151 0.000000 16 C 5.023628 5.056478 3.890680 2.586418 1.481259 17 C 5.714654 5.736770 4.980260 3.820030 2.453878 18 C 6.258652 5.851498 5.294351 4.365487 2.817624 19 C 5.703592 4.905954 4.481583 3.868341 2.423988 20 C 4.781398 3.851445 3.153555 2.666122 1.471573 21 C 5.471057 4.789123 2.596880 1.469601 1.577741 22 C 6.610239 6.175340 3.881428 2.615964 2.672057 23 C 8.507159 8.406177 6.082359 4.783884 4.869958 24 C 8.797040 8.377902 6.037088 4.829370 4.723204 25 C 10.195919 9.647712 7.316640 6.184725 5.964060 26 C 11.282582 10.873568 8.501676 7.331670 7.179540 27 C 12.574340 12.065016 9.706122 8.582947 8.358184 28 C 12.880755 12.164105 9.877909 8.846222 8.505566 29 C 11.951878 11.091666 8.888196 7.932404 7.518527 30 C 10.586782 9.787047 7.558479 6.561037 6.185749 31 C 14.279655 13.502739 11.240269 10.244249 9.867572 32 H 1.080358 3.137466 4.463879 4.873619 5.390029 33 H 3.152784 1.080375 2.872374 4.071729 4.444591 34 H 5.137220 5.499328 4.170956 2.766641 2.224040 35 H 7.320636 6.898931 6.326531 5.359294 3.801018 36 H 5.938769 4.878373 2.758857 2.181316 2.210576 37 H 9.280235 9.329159 7.023447 5.722586 5.843462 38 H 11.212609 10.991874 8.605079 7.386538 7.348233 39 H 13.428340 13.007427 10.624819 9.478319 9.295418 40 H 12.380364 11.369446 9.270874 8.414644 7.923502 41 H 9.909270 8.971916 6.840604 5.934846 5.484609 42 H 4.145133 2.665593 1.087007 2.177697 2.912931 43 H 3.901695 3.166273 1.093310 2.117247 3.553276 16 17 18 19 20 16 C 0.000000 17 C 1.346648 0.000000 18 C 2.416123 1.452778 0.000000 19 C 2.759929 2.369996 1.346367 0.000000 20 C 2.442286 2.733409 2.357932 1.333019 0.000000 21 C 2.635873 3.735308 4.064165 3.638963 2.650082 22 C 3.088624 4.139235 4.661169 4.591921 3.874521 23 C 4.716218 5.576961 6.322285 6.625152 6.134485 24 C 4.820623 5.567843 6.006034 6.185910 5.769066 25 C 6.075991 6.648048 6.898301 7.102239 6.834798 26 C 7.139331 7.692821 8.056945 8.377066 8.134826 27 C 8.347649 8.798109 9.029016 9.348624 9.198077 28 C 8.632925 8.990107 8.995443 9.218461 9.148149 29 C 7.788324 8.125416 7.984003 8.086344 8.023470 30 C 6.478312 6.915776 6.870328 6.946694 6.784473 31 C 9.998887 10.284178 10.206200 10.433295 10.431589 32 H 5.541646 6.151467 6.821326 6.423593 5.614756 33 H 5.553433 6.154990 6.027657 4.911576 3.902268 34 H 1.083002 2.110220 3.400526 3.842691 3.432840 35 H 3.304261 2.189903 1.088617 2.162486 3.331112 36 H 3.477682 4.390931 4.382435 3.706427 2.726396 37 H 5.538671 6.342802 7.177650 7.586664 7.139880 38 H 7.183593 7.806479 8.354383 8.744153 8.443040 39 H 9.205215 9.653167 9.956161 10.337389 10.190818 40 H 8.290692 8.543834 8.222432 8.237566 8.246655 41 H 5.939516 6.358054 6.163474 6.097478 5.929199 42 H 4.316571 5.256116 5.275439 4.261155 2.959617 43 H 4.669942 5.863985 6.283081 5.524863 4.197520 21 22 23 24 25 21 C 0.000000 22 C 1.477787 0.000000 23 C 3.889454 2.424003 0.000000 24 C 3.613782 2.216919 1.368237 0.000000 25 C 4.865841 3.587803 2.539864 1.475226 0.000000 26 C 6.100872 4.723381 3.020237 2.507312 1.401433 27 C 7.285685 5.975268 4.404326 3.778561 2.422163 28 C 7.450704 6.306167 5.207675 4.267509 2.792393 29 C 6.488320 5.517966 4.955837 3.765230 2.422374 30 C 5.126394 4.131561 3.774841 2.485975 1.400770 31 C 8.831511 7.726782 6.621484 5.705453 4.230350 32 H 6.296398 7.324794 9.051945 9.462636 10.890989 33 H 5.004337 6.456365 8.791162 8.600931 9.774988 34 H 2.958404 3.054066 4.257216 4.663990 6.007436 35 H 4.883630 5.288332 6.704301 6.301406 7.008508 36 H 1.085498 2.132826 4.487693 3.914928 4.949303 37 H 4.931425 3.482822 1.080123 2.213086 2.945920 38 H 6.298306 4.843675 2.718535 2.735380 2.162890 39 H 8.231056 6.870098 5.065259 4.654217 3.406301 40 H 6.949372 6.155310 5.899448 4.635145 3.406702 41 H 4.468980 3.733196 4.043307 2.677279 2.147360 42 H 2.751498 4.143578 6.476848 6.201724 7.348588 43 H 3.088419 4.118407 6.094074 6.143179 7.422739 26 27 28 29 30 26 C 0.000000 27 C 1.385656 0.000000 28 C 2.407555 1.400238 0.000000 29 C 2.790664 2.428205 1.399026 0.000000 30 C 2.416026 2.790853 2.407664 1.386872 0.000000 31 C 3.721594 2.455527 1.437957 2.455430 3.722523 32 H 11.914666 13.233881 13.613961 12.739730 11.364810 33 H 11.058920 12.180874 12.160617 11.014610 9.765426 34 H 6.924720 8.204472 8.662070 7.960443 6.633632 35 H 8.110307 8.966319 8.856609 7.868980 6.882738 36 H 6.273302 7.337464 7.316699 6.227189 4.935471 37 H 2.908730 4.244371 5.283840 5.315344 4.317313 38 H 1.084470 2.132775 3.385521 3.875066 3.404199 39 H 2.148863 1.084060 2.156968 3.408989 3.874891 40 H 3.874859 3.409152 2.155727 1.084218 2.150275 41 H 3.394514 3.874170 3.393386 2.147206 1.083376 42 H 8.615719 9.730625 9.748990 8.657928 7.388541 43 H 8.525526 9.741601 9.985845 9.072072 7.754885 31 32 33 34 35 31 C 0.000000 32 H 15.026268 0.000000 33 H 13.450836 4.168995 0.000000 34 H 10.058129 5.526038 6.130809 0.000000 35 H 9.981050 7.850075 7.018541 4.186062 0.000000 36 H 8.635879 6.861896 4.857736 3.969251 5.132107 37 H 6.626097 9.746742 9.768265 4.951821 7.501795 38 H 4.586229 11.770399 11.274955 6.808070 8.467711 39 H 2.674294 14.047671 13.162170 8.981372 9.873483 40 H 2.674233 13.213492 11.194666 8.582933 8.045678 41 H 4.599773 10.736328 8.879234 6.245428 6.219500 42 H 11.057641 5.194334 2.568227 4.800418 6.249850 43 H 11.348435 4.809507 3.514544 4.755430 7.300627 36 37 38 39 40 36 H 0.000000 37 H 5.560280 0.000000 38 H 6.626734 2.240883 0.000000 39 H 8.338598 4.694260 2.459201 0.000000 40 H 6.546277 6.338408 4.959234 4.302112 0.000000 41 H 4.127179 4.792821 4.296683 4.958221 2.482185 42 H 2.485830 7.482240 8.850150 10.701378 8.920791 43 H 3.243504 6.969622 8.562042 10.614959 9.506481 41 42 43 41 H 0.000000 42 H 6.565637 0.000000 43 H 7.119770 1.780054 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278435 0.0637840 0.0619144 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4876030527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.003243 -0.002403 0.001632 Rot= 1.000000 0.000050 -0.000017 -0.000125 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2467 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2798 1245. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408571 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023975 0.000019229 0.000000224 2 9 -0.000005824 0.000003667 -0.000004652 3 9 0.000005091 -0.000001878 0.000001227 4 8 -0.000003535 0.000019682 0.000019964 5 1 -0.000000416 -0.000001647 -0.000022160 6 7 -0.000040077 -0.000023076 0.000039620 7 7 -0.000009418 0.000021587 -0.000009984 8 7 0.000007262 -0.000001570 0.000014977 9 7 0.000007147 0.000001352 -0.000006250 10 7 -0.000000714 -0.000012158 0.000001979 11 6 0.000018486 -0.000015603 -0.000061295 12 6 0.000022134 0.000030577 0.000011542 13 6 0.000009592 0.000012375 0.000008272 14 6 0.000011450 -0.000056582 -0.000004751 15 6 -0.000012527 0.000047161 0.000068964 16 6 0.000016147 -0.000021824 -0.000003441 17 6 0.000011329 0.000007818 0.000000060 18 6 -0.000007005 0.000025804 0.000000019 19 6 -0.000010233 -0.000056852 0.000016728 20 6 0.000009954 0.000024960 -0.000031826 21 6 -0.000012559 0.000014153 -0.000051989 22 6 -0.000011895 -0.000005306 -0.000005748 23 6 -0.000022708 -0.000005983 0.000025077 24 6 0.000000504 -0.000012271 -0.000008763 25 6 -0.000002476 -0.000014935 0.000001197 26 6 -0.000010408 -0.000004280 0.000020714 27 6 0.000003171 -0.000025870 -0.000023291 28 6 -0.000003360 0.000005146 0.000016550 29 6 0.000005612 -0.000009123 -0.000015830 30 6 0.000004767 0.000030884 0.000013315 31 6 0.000004894 0.000008970 -0.000015684 32 1 -0.000002501 -0.000001241 0.000000730 33 1 0.000004201 -0.000001031 -0.000001656 34 1 -0.000003690 0.000004616 0.000005751 35 1 -0.000001755 0.000002350 -0.000003313 36 1 0.000006055 -0.000008126 0.000003295 37 1 -0.000002865 -0.000005711 -0.000004086 38 1 -0.000001257 -0.000002205 -0.000003753 39 1 -0.000001944 -0.000005104 0.000000357 40 1 0.000001073 0.000002287 0.000000556 41 1 -0.000002308 -0.000001645 0.000005407 42 1 0.000000331 0.000003157 -0.000002080 43 1 -0.000003695 0.000008244 0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068964 RMS 0.000017673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041016 RMS 0.000008875 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.54D-08 DEPred=-5.64D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.27D-03 DXMaxT set to 3.37D-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 --- 0.00014 0.00184 0.00256 0.00912 0.01126 Eigenvalues --- 0.01336 0.01456 0.01559 0.01701 0.01789 Eigenvalues --- 0.01804 0.01865 0.01876 0.02046 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02180 0.02182 Eigenvalues --- 0.02203 0.02207 0.02213 0.02343 0.02385 Eigenvalues --- 0.02418 0.02494 0.02522 0.02554 0.02581 Eigenvalues --- 0.02955 0.03238 0.04555 0.04757 0.05657 Eigenvalues --- 0.05814 0.05885 0.06458 0.06839 0.06965 Eigenvalues --- 0.08502 0.09131 0.09521 0.10636 0.12489 Eigenvalues --- 0.13002 0.15244 0.15845 0.15867 0.15983 Eigenvalues --- 0.15999 0.16002 0.16007 0.16077 0.16136 Eigenvalues --- 0.16551 0.17185 0.17772 0.20439 0.21104 Eigenvalues --- 0.22004 0.22502 0.22806 0.22910 0.23696 Eigenvalues --- 0.23784 0.24107 0.24291 0.24588 0.24869 Eigenvalues --- 0.25027 0.25316 0.26037 0.27049 0.27621 Eigenvalues --- 0.29682 0.30235 0.30608 0.31355 0.32838 Eigenvalues --- 0.33340 0.34044 0.34429 0.34644 0.34978 Eigenvalues --- 0.35031 0.35118 0.35235 0.35296 0.35397 Eigenvalues --- 0.35433 0.35455 0.35588 0.35680 0.35887 Eigenvalues --- 0.35991 0.36117 0.36968 0.40056 0.41905 Eigenvalues --- 0.42479 0.43187 0.45697 0.45813 0.46610 Eigenvalues --- 0.46799 0.47711 0.48219 0.48820 0.50373 Eigenvalues --- 0.50886 0.51702 0.51901 0.53268 0.54133 Eigenvalues --- 0.55078 0.56707 0.58345 0.59801 0.62265 Eigenvalues --- 0.64830 0.69539 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.50333318D-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: 1.03859 0.81697 -2.00000 1.14444 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00296688 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000600 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 3.29516 -0.00001 -0.00001 -0.00003 -0.00003 3.29513 R2 3.23894 0.00001 0.00000 0.00003 0.00003 3.23897 R3 2.53579 0.00001 0.00000 0.00001 0.00001 2.53580 R4 2.54979 0.00000 -0.00001 -0.00002 -0.00002 2.54977 R5 1.84798 0.00002 0.00002 0.00003 0.00005 1.84803 R6 2.60630 -0.00001 0.00001 -0.00000 0.00001 2.60631 R7 2.56120 -0.00002 -0.00001 -0.00002 -0.00004 2.56116 R8 2.49882 0.00001 0.00000 0.00000 0.00000 2.49882 R9 2.55182 0.00002 -0.00000 0.00001 0.00001 2.55183 R10 2.49595 0.00001 0.00001 0.00001 0.00002 2.49597 R11 2.53393 -0.00000 -0.00000 -0.00001 -0.00001 2.53392 R12 2.74945 0.00001 0.00001 0.00000 0.00001 2.74946 R13 2.45752 -0.00000 -0.00001 -0.00002 -0.00003 2.45749 R14 2.60379 0.00002 0.00000 0.00003 0.00003 2.60382 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00001 2.18839 R16 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 R17 2.04161 -0.00000 0.00000 0.00001 0.00001 2.04162 R18 2.86575 0.00000 -0.00000 -0.00002 -0.00002 2.86573 R19 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 R20 2.06606 -0.00001 0.00000 0.00000 0.00001 2.06606 R21 2.95015 0.00001 -0.00002 0.00002 -0.00000 2.95014 R22 2.77714 -0.00001 0.00000 0.00003 0.00003 2.77717 R23 2.79917 0.00000 0.00001 0.00004 0.00005 2.79922 R24 2.78087 0.00000 0.00001 0.00009 0.00011 2.78098 R25 2.98150 -0.00002 0.00003 -0.00020 -0.00017 2.98133 R26 2.54480 0.00001 -0.00000 0.00000 0.00000 2.54480 R27 2.04658 -0.00000 0.00000 0.00000 0.00001 2.04658 R28 2.74535 -0.00000 -0.00000 0.00002 0.00002 2.74537 R29 2.54427 -0.00001 -0.00001 -0.00007 -0.00008 2.54418 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05718 R31 2.51904 -0.00002 -0.00000 -0.00008 -0.00008 2.51896 R32 2.79261 0.00001 0.00001 0.00004 0.00005 2.79266 R33 2.05129 -0.00000 0.00000 0.00001 0.00001 2.05130 R34 2.58559 -0.00000 0.00000 -0.00000 0.00000 2.58559 R35 2.04114 0.00000 -0.00000 0.00001 0.00001 2.04114 R36 2.78777 0.00000 0.00001 0.00001 0.00002 2.78780 R37 2.64833 0.00001 0.00000 0.00000 0.00001 2.64833 R38 2.64707 0.00002 0.00000 0.00001 0.00002 2.64709 R39 2.61851 -0.00002 -0.00001 -0.00002 -0.00003 2.61848 R40 2.04935 0.00000 -0.00000 -0.00000 -0.00000 2.04935 R41 2.64607 0.00002 0.00000 0.00001 0.00001 2.64608 R42 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R43 2.64378 0.00001 -0.00001 -0.00000 -0.00001 2.64377 R44 2.71734 -0.00001 0.00000 -0.00000 -0.00000 2.71734 R45 2.62081 -0.00002 0.00000 -0.00001 -0.00001 2.62080 R46 2.04887 0.00000 0.00000 0.00001 0.00001 2.04888 R47 2.04728 -0.00000 -0.00000 -0.00001 -0.00001 2.04727 A1 1.55365 0.00002 -0.00000 0.00003 0.00003 1.55367 A2 1.87035 -0.00000 -0.00001 -0.00005 -0.00005 1.87030 A3 1.79468 0.00004 0.00001 0.00008 0.00008 1.79477 A4 1.79497 0.00002 0.00002 0.00001 0.00003 1.79500 A5 1.91226 -0.00001 -0.00002 0.00002 0.00001 1.91226 A6 2.09737 0.00001 0.00004 0.00004 0.00008 2.09745 A7 2.27354 -0.00000 -0.00002 -0.00006 -0.00009 2.27345 A8 1.94951 0.00000 0.00001 0.00003 0.00005 1.94956 A9 1.99863 -0.00004 -0.00002 -0.00005 -0.00007 1.99856 A10 2.15956 0.00002 0.00000 0.00004 0.00004 2.15960 A11 2.12500 0.00001 0.00002 0.00002 0.00003 2.12503 A12 1.92421 -0.00002 0.00001 -0.00006 -0.00005 1.92416 A13 2.21700 0.00001 -0.00002 -0.00000 -0.00002 2.21699 A14 2.14196 0.00001 0.00001 0.00006 0.00007 2.14203 A15 1.92392 -0.00000 -0.00001 -0.00001 -0.00002 1.92390 A16 1.88833 -0.00000 -0.00001 -0.00004 -0.00005 1.88828 A17 1.90414 0.00001 0.00001 0.00003 0.00004 1.90418 A18 1.96329 0.00000 -0.00001 0.00002 0.00001 1.96330 A19 1.87323 -0.00000 0.00001 -0.00000 0.00001 1.87324 A20 1.91036 -0.00000 -0.00000 0.00000 0.00000 1.91036 A21 1.97948 0.00001 -0.00002 -0.00002 -0.00004 1.97944 A22 2.00540 -0.00001 0.00001 0.00002 0.00003 2.00543 A23 2.00197 -0.00000 0.00002 0.00007 0.00008 2.00205 A24 2.11725 0.00000 0.00001 0.00005 0.00006 2.11731 A25 2.10888 0.00000 -0.00002 -0.00004 -0.00006 2.10882 A26 2.03200 -0.00001 0.00002 -0.00009 -0.00007 2.03193 A27 2.14754 0.00000 0.00005 -0.00014 -0.00009 2.14745 A28 1.94785 0.00000 -0.00000 -0.00001 -0.00001 1.94784 A29 2.07655 -0.00001 -0.00007 -0.00004 -0.00011 2.07643 A30 2.10597 0.00001 0.00001 0.00025 0.00026 2.10623 A31 2.09996 -0.00000 -0.00001 0.00003 0.00002 2.09998 A32 2.08546 0.00000 -0.00001 -0.00002 -0.00003 2.08544 A33 2.09766 -0.00000 0.00001 -0.00002 -0.00000 2.09766 A34 2.10956 0.00001 0.00000 0.00001 0.00001 2.10957 A35 2.07426 -0.00001 -0.00001 0.00002 0.00001 2.07427 A36 2.08182 0.00000 0.00000 -0.00002 -0.00001 2.08181 A37 2.01854 -0.00002 -0.00000 -0.00015 -0.00015 2.01839 A38 2.06489 0.00001 0.00001 0.00009 0.00010 2.06499 A39 2.18050 0.00001 -0.00001 0.00004 0.00003 2.18053 A40 2.15182 0.00004 0.00002 0.00026 0.00028 2.15210 A41 2.06032 0.00000 0.00003 0.00005 0.00008 2.06040 A42 2.12846 0.00001 -0.00000 0.00009 0.00009 2.12855 A43 2.08606 -0.00002 -0.00003 -0.00017 -0.00020 2.08586 A44 2.18401 -0.00001 -0.00000 -0.00004 -0.00004 2.18397 A45 2.03209 0.00000 0.00002 -0.00003 -0.00001 2.03208 A46 2.12821 -0.00001 -0.00009 -0.00009 -0.00017 2.12804 A47 1.93468 0.00000 0.00001 0.00008 0.00009 1.93477 A48 1.94971 0.00001 0.00003 0.00004 0.00007 1.94979 A49 1.99287 -0.00001 -0.00000 -0.00003 -0.00003 1.99285 A50 2.19242 -0.00001 0.00000 -0.00001 -0.00001 2.19240 A51 2.09783 0.00002 0.00000 0.00004 0.00004 2.09787 A52 1.93219 -0.00002 0.00001 -0.00002 -0.00002 1.93218 A53 2.09999 0.00001 -0.00006 -0.00009 -0.00014 2.09985 A54 2.25100 0.00001 0.00005 0.00011 0.00016 2.25116 A55 1.99650 0.00001 -0.00002 -0.00001 -0.00003 1.99646 A56 2.07843 0.00000 -0.00003 -0.00003 -0.00006 2.07837 A57 2.20824 -0.00001 0.00005 0.00005 0.00009 2.20833 A58 2.11657 -0.00001 0.00003 0.00001 0.00004 2.11661 A59 2.08747 0.00000 -0.00001 0.00001 -0.00000 2.08747 A60 2.07915 0.00001 -0.00002 -0.00002 -0.00004 2.07911 A61 2.10660 -0.00000 0.00001 0.00001 0.00002 2.10662 A62 2.10132 -0.00000 0.00002 0.00001 0.00003 2.10135 A63 2.07525 0.00000 -0.00003 -0.00002 -0.00005 2.07520 A64 2.08708 -0.00000 0.00001 0.00001 0.00002 2.08710 A65 2.10220 -0.00000 0.00000 0.00000 0.00001 2.10220 A66 2.09391 0.00000 -0.00001 -0.00001 -0.00002 2.09388 A67 2.10008 0.00000 -0.00002 -0.00002 -0.00004 2.10005 A68 2.09088 0.00000 0.00001 0.00001 0.00001 2.09090 A69 2.09222 -0.00001 0.00001 0.00001 0.00002 2.09224 A70 2.08724 -0.00000 0.00001 0.00001 0.00002 2.08726 A71 2.09345 0.00000 -0.00001 -0.00001 -0.00002 2.09343 A72 2.10250 -0.00000 -0.00000 -0.00001 -0.00001 2.10250 A73 2.10622 -0.00001 0.00001 0.00000 0.00001 2.10623 A74 2.07839 0.00001 -0.00001 0.00000 -0.00001 2.07838 A75 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09857 A76 3.14191 -0.00002 -0.00000 -0.00010 -0.00010 3.14181 A77 3.14154 0.00000 -0.00006 0.00010 0.00004 3.14158 D1 0.00841 0.00001 0.00032 -0.00035 -0.00004 0.00837 D2 3.13754 0.00000 0.00017 -0.00024 -0.00007 3.13747 D3 -0.00888 -0.00001 -0.00028 0.00042 0.00014 -0.00874 D4 3.13184 -0.00000 0.00010 0.00044 0.00054 3.13237 D5 -0.89822 -0.00000 -0.00024 -0.00026 -0.00050 -0.89872 D6 1.64345 0.00000 -0.00024 -0.00018 -0.00041 1.64304 D7 2.86321 -0.00001 -0.00021 -0.00025 -0.00046 2.86275 D8 -0.00685 0.00001 0.00000 0.00009 0.00009 -0.00676 D9 3.13460 0.00000 0.00006 -0.00004 0.00001 3.13461 D10 0.00555 -0.00001 -0.00012 0.00005 -0.00007 0.00548 D11 -3.13145 -0.00001 0.00006 -0.00005 0.00001 -3.13144 D12 -0.00141 0.00000 -0.00018 0.00021 0.00004 -0.00138 D13 3.13371 0.00000 -0.00007 0.00010 0.00003 3.13374 D14 0.00522 -0.00001 0.00011 -0.00019 -0.00008 0.00514 D15 -3.13624 0.00000 0.00006 -0.00006 -0.00000 -3.13624 D16 -0.00279 0.00000 0.00019 -0.00017 0.00002 -0.00276 D17 3.13445 0.00000 0.00003 -0.00008 -0.00005 3.13440 D18 -3.13705 0.00000 0.00007 -0.00004 0.00003 -3.13702 D19 0.00019 0.00000 -0.00009 0.00005 -0.00005 0.00014 D20 -0.82769 0.00000 0.00028 0.00048 0.00077 -0.82692 D21 -2.98112 0.00000 0.00030 0.00049 0.00080 -2.98033 D22 1.22510 0.00000 0.00030 0.00049 0.00080 1.22590 D23 2.30592 0.00000 0.00042 0.00034 0.00076 2.30668 D24 0.15248 0.00000 0.00044 0.00035 0.00079 0.15327 D25 -1.92448 -0.00000 0.00044 0.00035 0.00079 -1.92369 D26 -0.00541 -0.00000 -0.00026 0.00018 -0.00008 -0.00549 D27 -3.13528 -0.00000 -0.00012 0.00008 -0.00004 -3.13533 D28 -0.00173 -0.00000 0.00003 0.00016 0.00019 -0.00154 D29 -3.13785 -0.00000 0.00004 -0.00014 -0.00010 -3.13795 D30 1.20881 -0.00000 0.00003 -0.00016 -0.00013 1.20869 D31 -1.29005 -0.00000 0.00002 -0.00024 -0.00021 -1.29026 D32 -2.59463 0.00001 0.00001 -0.00012 -0.00011 -2.59475 D33 -2.96523 -0.00000 0.00001 -0.00020 -0.00019 -2.96541 D34 0.81910 -0.00001 0.00000 -0.00028 -0.00027 0.81882 D35 -0.48549 0.00000 -0.00001 -0.00017 -0.00018 -0.48566 D36 -0.86297 -0.00000 0.00002 -0.00019 -0.00017 -0.86314 D37 2.92135 -0.00001 0.00001 -0.00027 -0.00026 2.92109 D38 1.61677 0.00000 -0.00001 -0.00015 -0.00016 1.61661 D39 -0.03964 -0.00000 0.00012 0.00003 0.00015 -0.03949 D40 -2.56103 0.00001 0.00001 0.00046 0.00047 -2.56056 D41 2.45044 0.00001 0.00012 0.00010 0.00021 2.45065 D42 -0.07095 0.00001 0.00001 0.00053 0.00053 -0.07042 D43 0.07408 0.00001 -0.00013 -0.00004 -0.00017 0.07392 D44 2.67026 -0.00000 -0.00001 -0.00010 -0.00011 2.67015 D45 -2.39777 -0.00000 -0.00009 -0.00004 -0.00014 -2.39791 D46 0.19841 -0.00001 0.00003 -0.00010 -0.00008 0.19833 D47 -2.86987 0.00000 -0.00018 0.00035 0.00017 -2.86970 D48 0.28676 0.00000 -0.00011 0.00040 0.00029 0.28705 D49 -0.27981 -0.00000 -0.00006 -0.00008 -0.00013 -0.27994 D50 2.87682 -0.00000 0.00001 -0.00003 -0.00002 2.87680 D51 2.30002 0.00001 -0.00016 0.00034 0.00018 2.30020 D52 -0.82654 0.00001 -0.00010 0.00039 0.00030 -0.82624 D53 0.06058 -0.00001 0.00019 -0.00018 0.00001 0.06059 D54 3.06647 -0.00001 0.00019 -0.00045 -0.00026 3.06620 D55 -2.48687 0.00000 0.00007 0.00026 0.00033 -2.48654 D56 0.51902 0.00000 0.00008 -0.00002 0.00006 0.51907 D57 1.22723 -0.00000 0.00021 -0.00006 0.00015 1.22738 D58 -2.05007 -0.00000 0.00021 -0.00034 -0.00012 -2.05020 D59 -0.20689 -0.00000 0.00005 -0.00007 -0.00002 -0.20691 D60 -2.55848 -0.00000 0.00008 -0.00014 -0.00005 -2.55853 D61 2.32116 0.00001 -0.00007 0.00029 0.00022 2.32138 D62 -0.03042 0.00001 -0.00004 0.00023 0.00018 -0.03024 D63 3.13384 -0.00000 0.00005 -0.00006 -0.00001 3.13383 D64 -0.21018 -0.00000 0.00002 -0.00000 0.00001 -0.21017 D65 -0.02290 -0.00000 -0.00002 -0.00011 -0.00013 -0.02303 D66 2.91627 -0.00000 -0.00005 -0.00006 -0.00011 2.91616 D67 -2.83441 0.00000 -0.00003 0.00014 0.00011 -2.83430 D68 0.50630 -0.00000 -0.00001 0.00023 0.00022 0.50651 D69 0.50549 -0.00000 0.00000 0.00008 0.00009 0.50558 D70 -2.43698 -0.00000 0.00002 0.00018 0.00019 -2.43679 D71 -0.26977 0.00000 0.00002 -0.00015 -0.00013 -0.26990 D72 2.65777 0.00000 0.00001 -0.00025 -0.00024 2.65753 D73 2.74864 -0.00001 -0.00006 -0.00017 -0.00023 2.74841 D74 -0.25176 -0.00000 -0.00007 0.00012 0.00006 -0.25170 D75 -0.11229 -0.00000 0.00074 0.00080 0.00154 -0.11074 D76 3.01615 -0.00000 0.00059 0.00092 0.00151 3.01766 D77 1.20729 0.00000 0.00067 0.00080 0.00146 1.20875 D78 -1.94746 0.00000 0.00052 0.00091 0.00143 -1.94603 D79 -2.73026 0.00001 0.00063 0.00088 0.00150 -2.72875 D80 0.39818 0.00000 0.00047 0.00099 0.00147 0.39965 D81 0.00802 0.00000 0.00020 -0.00042 -0.00022 0.00780 D82 -3.13952 0.00000 0.00020 -0.00009 0.00010 -3.13942 D83 -3.13260 0.00000 -0.00022 -0.00044 -0.00066 -3.13326 D84 0.00304 0.00000 -0.00022 -0.00011 -0.00034 0.00270 D85 -3.06048 -0.00000 -0.00227 -0.00309 -0.00537 -3.06585 D86 0.08243 -0.00000 -0.00226 -0.00309 -0.00535 0.07708 D87 0.08731 -0.00000 -0.00227 -0.00343 -0.00570 0.08161 D88 -3.05296 -0.00000 -0.00225 -0.00343 -0.00568 -3.05864 D89 -3.13542 -0.00000 -0.00012 -0.00020 -0.00032 -3.13574 D90 0.01177 -0.00000 -0.00028 -0.00042 -0.00070 0.01108 D91 0.00485 -0.00000 -0.00014 -0.00020 -0.00034 0.00451 D92 -3.13114 -0.00000 -0.00029 -0.00042 -0.00071 -3.13185 D93 3.13653 0.00000 0.00009 0.00017 0.00025 3.13678 D94 -0.00397 0.00000 0.00007 0.00014 0.00021 -0.00376 D95 -0.00377 0.00000 0.00011 0.00016 0.00027 -0.00350 D96 3.13892 0.00000 0.00009 0.00014 0.00023 3.13915 D97 -0.00247 0.00000 0.00007 0.00010 0.00017 -0.00230 D98 -3.14137 -0.00000 -0.00001 -0.00001 -0.00002 -3.14139 D99 3.13360 0.00000 0.00023 0.00032 0.00054 3.13414 D100 -0.00530 0.00000 0.00015 0.00021 0.00035 -0.00495 D101 -0.00104 -0.00000 0.00002 0.00004 0.00006 -0.00097 D102 -3.14108 -0.00000 -0.00001 -0.00001 -0.00003 -3.14111 D103 3.13788 0.00000 0.00010 0.00015 0.00025 3.13813 D104 -0.00217 0.00000 0.00007 0.00010 0.00016 -0.00201 D105 0.00210 0.00000 -0.00005 -0.00008 -0.00013 0.00197 D106 -3.14064 -0.00000 -0.00004 -0.00006 -0.00010 -3.14074 D107 -3.14104 -0.00000 -0.00001 -0.00002 -0.00004 -3.14108 D108 -0.00059 -0.00000 0.00000 -0.00001 -0.00001 -0.00060 D109 0.00033 -0.00000 -0.00001 -0.00003 -0.00004 0.00029 D110 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.14011 0.00000 -0.00003 -0.00004 -0.00007 -3.14018 D112 0.00038 0.00000 -0.00001 -0.00001 -0.00003 0.00035 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.017012 0.000006 NO RMS Displacement 0.002967 0.000004 NO Predicted change in Energy=-7.168922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651652 5.298789 7.298921 2 9 0 -1.111371 7.917673 3.845044 3 9 0 3.888541 9.620735 3.886779 4 8 0 3.116921 5.623756 4.904076 5 1 0 3.257488 5.387407 3.965601 6 7 0 5.252840 7.460832 0.949214 7 7 0 4.346750 6.055945 2.456494 8 7 0 4.950186 7.090030 3.081019 9 7 0 2.055137 7.542262 8.479373 10 7 0 -0.394155 9.416131 15.444258 11 6 0 4.551476 6.324213 1.179521 12 6 0 5.481947 7.916835 2.169091 13 6 0 4.940411 7.173501 4.533544 14 6 0 3.541259 6.926319 5.063628 15 6 0 2.420107 8.004206 4.928114 16 6 0 1.064533 7.507228 4.596997 17 6 0 0.117550 8.357372 4.156608 18 6 0 0.345265 9.788663 4.257350 19 6 0 1.632619 10.179065 4.203586 20 6 0 2.658314 9.343481 4.366605 21 6 0 3.077432 7.576783 6.297133 22 6 0 2.298635 6.916653 7.365604 23 6 0 1.013083 5.520865 8.873937 24 6 0 1.325429 6.764353 9.351694 25 6 0 0.953617 7.318422 10.667403 26 6 0 0.290791 6.538133 11.624396 27 6 0 -0.059025 7.072712 12.853971 28 6 0 0.256205 8.406056 13.142953 29 6 0 0.921148 9.195350 12.198430 30 6 0 1.265298 8.650003 10.970602 31 6 0 -0.104087 8.965427 14.417713 32 1 0 4.181887 5.678165 0.396444 33 1 0 6.010929 8.819843 2.437368 34 1 0 0.835954 6.456408 4.725180 35 1 0 -0.487016 10.424260 4.554683 36 1 0 3.704354 8.371342 6.689512 37 1 0 0.450728 4.731368 9.350513 38 1 0 0.047510 5.502275 11.414908 39 1 0 -0.571513 6.465343 13.591302 40 1 0 1.162927 10.226822 12.428967 41 1 0 1.779737 9.251915 10.231179 42 1 0 5.327446 8.148031 4.820058 43 1 0 5.586062 6.391028 4.941227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.140245 0.000000 3 F 5.943535 5.282167 0.000000 4 O 2.826287 4.925653 4.195966 0.000000 5 H 3.701025 5.050119 4.280830 0.977934 0.000000 6 N 7.613263 7.006976 3.893042 4.855712 4.168826 7 N 5.593384 5.931710 3.868255 2.773071 1.977584 8 N 5.646200 6.165322 2.860211 2.972265 2.558639 9 N 2.566990 5.625364 5.364079 4.194139 5.144238 10 N 9.353306 11.717574 12.327151 11.739045 12.701365 11 C 6.848907 6.458480 4.316918 4.052271 3.211580 12 C 6.916682 6.802990 2.897011 4.281554 3.817548 13 C 4.688048 6.136113 2.741110 2.421594 2.518912 14 C 3.349030 4.910672 2.960651 1.379200 1.911659 15 C 3.678388 3.694843 2.419471 2.480458 2.911232 16 C 3.538688 2.338473 3.598103 2.802510 3.114699 17 C 4.645701 1.341885 3.986134 4.126450 4.326243 18 C 5.578241 2.406739 3.566557 5.044480 5.285566 19 C 5.779149 3.573784 2.345481 4.841970 5.065256 20 C 5.096212 4.063925 1.349282 3.786231 4.021235 21 C 2.868046 4.865699 3.262735 2.399268 3.203409 22 C 1.743708 5.002452 4.684237 2.898326 3.849417 23 C 1.713991 5.962194 7.067456 4.494054 5.398790 24 C 2.543261 6.131178 6.677856 4.928662 5.885476 25 C 3.989090 7.153172 7.738946 6.384960 7.345120 26 C 4.700814 8.024183 9.072869 7.347503 8.293528 27 C 6.077154 9.109455 10.123548 8.682565 9.635488 28 C 6.764251 9.410627 10.017288 9.154452 10.116508 29 C 6.302540 8.691528 8.835718 8.413400 9.366877 30 C 4.986095 7.547082 7.616054 7.027760 7.980187 31 C 8.197808 10.672101 11.281448 10.585412 11.547686 32 H 7.361399 6.702746 5.273741 4.632047 3.698369 33 H 7.418613 7.315916 2.691979 4.967385 4.658170 34 H 2.937617 2.588824 4.475954 2.434774 2.753824 35 H 6.194772 2.678878 4.498583 6.012926 6.303825 36 H 3.745070 5.611419 3.074121 3.328977 4.064880 37 H 2.444016 6.550029 8.097953 5.260774 6.107828 38 H 4.422219 8.029943 9.401486 7.199095 8.112295 39 H 6.774760 9.868651 11.136712 9.475268 10.415245 40 H 7.130340 9.175421 8.986951 9.034949 9.971745 41 H 4.923591 7.135926 6.695856 6.582524 7.508371 42 H 5.270143 6.516293 2.260600 3.356404 3.554696 43 H 4.715007 6.956139 3.797952 2.585875 2.716866 6 7 8 9 10 6 N 0.000000 7 N 2.250911 0.000000 8 N 2.184877 1.350369 0.000000 9 N 8.181395 6.613297 6.142316 0.000000 10 N 15.678585 14.228458 13.668299 7.617088 0.000000 11 C 1.355307 1.320810 2.088334 7.810454 15.411097 12 C 1.322319 2.198678 1.340892 7.190480 14.594743 13 C 3.609375 2.432180 1.454954 4.902077 12.350330 14 C 4.488164 2.864178 2.437748 3.775613 11.377351 15 C 4.914395 3.690065 3.263246 3.599728 10.977381 16 C 5.554313 4.178627 4.191723 4.006915 11.110119 17 C 6.120650 5.106181 5.110520 4.806760 11.348738 18 C 6.359784 5.760915 5.465498 5.078923 11.217505 19 C 5.575457 5.236311 4.669962 5.041191 11.447383 20 C 4.685562 4.160196 3.461712 4.530240 11.490746 21 C 5.774607 4.321415 3.753336 2.410072 9.955149 22 C 7.084738 5.388409 5.041671 1.300446 8.874861 23 C 9.194577 7.251429 7.177810 2.308160 7.766758 24 C 9.301146 7.561349 7.250262 1.377882 6.863543 25 C 10.627643 8.973640 8.577759 2.459863 5.388433 26 C 11.808167 10.036620 9.746992 3.743309 4.831497 27 C 13.041847 11.338086 10.981944 4.881318 3.509061 28 C 13.211627 11.681438 11.180693 5.072600 2.596001 29 C 12.178545 10.793328 10.187871 4.224928 3.509154 30 C 10.850937 9.418838 8.846323 2.838513 4.832632 31 C 14.572609 13.089912 12.553224 6.477000 1.158045 32 H 2.151836 2.100882 3.128991 8.563390 16.166299 33 H 2.153186 3.226297 2.128783 7.333917 14.510680 34 H 5.897090 4.199166 4.475672 4.093831 11.188019 35 H 7.397787 6.844696 6.546139 5.492872 10.936534 36 H 6.014803 4.867461 4.026795 2.571166 9.722908 37 H 10.054456 8.028760 8.069384 3.351736 7.732694 38 H 11.851673 9.952044 9.798515 4.099936 5.634625 39 H 13.954801 12.179527 11.888879 5.847295 3.488846 40 H 12.496513 11.268681 10.562525 4.858210 3.489083 41 H 10.071013 8.789170 8.114819 2.463247 5.650572 42 H 3.932078 3.305302 2.070254 4.946266 12.133359 43 H 4.146286 2.796797 2.086460 5.129449 12.459049 11 12 13 14 15 11 C 0.000000 12 C 2.093196 0.000000 13 C 3.481670 2.537015 0.000000 14 C 4.058246 3.622946 1.516481 0.000000 15 C 4.627857 4.122464 2.682850 1.561149 0.000000 16 C 5.023687 5.057278 3.890737 2.586383 1.481286 17 C 5.714585 5.737687 4.980323 3.819998 2.453918 18 C 6.258407 5.852356 5.294404 4.365487 2.817655 19 C 5.703032 4.906544 4.481492 3.868195 2.423858 20 C 4.780956 3.851920 3.153513 2.666102 1.471629 21 C 5.470987 4.789370 2.596839 1.469617 1.577651 22 C 6.610136 6.175564 3.881432 2.615970 2.671869 23 C 8.507034 8.406330 6.082280 4.783872 4.869931 24 C 8.796904 8.378225 6.037389 4.829456 4.722671 25 C 10.195731 9.648066 7.317086 6.184814 5.963248 26 C 11.282491 10.874361 8.503108 7.332115 7.177991 27 C 12.574170 12.065719 9.707421 8.583293 8.356614 28 C 12.880494 12.164431 9.878406 8.846281 8.504560 29 C 11.951530 11.091580 8.887791 7.932142 7.518191 30 C 10.586479 9.786944 7.557925 6.560749 6.185653 31 C 14.279356 13.503039 11.240763 10.244286 9.866508 32 H 1.080362 3.137527 4.463964 4.873490 5.389839 33 H 3.152833 1.080379 2.872352 4.072094 4.445569 34 H 5.137535 5.500154 4.171032 2.766594 2.224051 35 H 7.320417 6.899765 6.326519 5.359255 3.800984 36 H 5.938716 4.878588 2.758778 2.181327 2.210566 37 H 9.280000 9.329158 7.023137 5.722462 5.843589 38 H 11.212690 10.993104 8.607360 7.387350 7.346249 39 H 13.428226 13.008387 10.626654 9.478851 9.293478 40 H 12.379930 11.369039 9.269837 8.414155 7.923593 41 H 9.908909 8.971403 6.839058 5.934217 5.485376 42 H 4.145112 2.665511 1.087012 2.177698 2.912899 43 H 3.901957 3.166018 1.093314 2.117248 3.553278 16 17 18 19 20 16 C 0.000000 17 C 1.346649 0.000000 18 C 2.416123 1.452790 0.000000 19 C 2.759747 2.369854 1.346323 0.000000 20 C 2.442344 2.733495 2.358033 1.332976 0.000000 21 C 2.635729 3.735247 4.064217 3.638996 2.650249 22 C 3.088199 4.138896 4.661044 4.591869 3.874642 23 C 4.715984 5.576822 6.322417 6.625317 6.134755 24 C 4.819448 5.566472 6.004958 6.185277 5.768847 25 C 6.074355 6.645967 6.896445 7.101074 6.834245 26 C 7.135977 7.688140 8.052470 8.374086 8.133306 27 C 8.344388 8.793501 9.024507 9.345601 9.196505 28 C 8.631029 8.987547 8.992968 9.216852 9.147304 29 C 7.787946 8.125201 7.984010 8.086496 8.023539 30 C 6.478355 6.916175 6.871009 6.947335 6.784850 31 C 9.996924 10.281494 10.203558 10.431560 10.430654 32 H 5.541480 6.151082 6.820737 6.422709 5.614088 33 H 5.554619 6.156426 6.029154 4.912902 3.903355 34 H 1.083006 2.110223 3.400524 3.842513 3.432894 35 H 3.304265 2.189975 1.088615 2.162462 3.331150 36 H 3.477639 4.391009 4.382658 3.706720 2.726747 37 H 5.538779 6.343150 7.178277 7.587168 7.140333 38 H 7.179003 7.799961 8.348198 8.740028 8.440955 39 H 9.201071 9.647178 9.950256 10.333400 10.188744 40 H 8.291299 8.545150 8.224104 8.238920 8.247313 41 H 5.941335 6.361092 6.167045 6.100257 5.930726 42 H 4.316574 5.256139 5.275456 4.261089 2.959558 43 H 4.669971 5.864022 6.283117 5.524766 4.197484 21 22 23 24 25 21 C 0.000000 22 C 1.477811 0.000000 23 C 3.889506 2.424034 0.000000 24 C 3.613848 2.216953 1.368238 0.000000 25 C 4.865860 3.587808 2.539934 1.475238 0.000000 26 C 6.101139 4.723561 3.020193 2.507354 1.401437 27 C 7.285847 5.975374 4.404352 3.778590 2.422168 28 C 7.450655 6.306156 5.207849 4.267561 2.792433 29 C 6.488037 5.517802 4.956062 3.765249 2.422387 30 C 5.126104 4.131380 3.775066 2.485992 1.400779 31 C 8.831433 7.726758 6.621671 5.705505 4.230389 32 H 6.296245 7.324594 9.051737 9.462328 10.890581 33 H 5.004837 6.456839 8.791539 8.601562 9.775692 34 H 2.958125 3.053375 4.256619 4.662516 6.005575 35 H 4.883600 5.288141 6.704441 6.300095 7.006212 36 H 1.085502 2.132901 4.487747 3.915215 4.949627 37 H 4.931439 3.482829 1.080126 2.213172 2.946174 38 H 6.298859 4.844057 2.718310 2.735465 2.162911 39 H 8.231342 6.870280 5.065226 4.654253 3.406311 40 H 6.948915 6.155055 5.899723 4.635161 3.406716 41 H 4.468422 3.732858 4.043587 2.677285 2.147361 42 H 2.751479 4.143644 6.476856 6.202131 7.349154 43 H 3.088320 4.118381 6.093893 6.143662 7.423523 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.407561 1.400245 0.000000 29 C 2.790639 2.428181 1.399020 0.000000 30 C 2.416010 2.790834 2.407673 1.386869 0.000000 31 C 3.721600 2.455543 1.437956 2.455440 3.722537 32 H 11.914154 13.233294 13.613444 12.739304 11.364467 33 H 11.060184 12.182054 12.161317 11.014772 9.765549 34 H 6.921204 8.201102 8.660032 7.959808 6.633362 35 H 8.104801 8.960705 8.853469 7.868927 6.883503 36 H 6.274245 7.338257 7.316956 6.226829 4.935016 37 H 2.908698 4.244521 5.284295 5.315925 4.317859 38 H 1.084469 2.132727 3.385504 3.875042 3.404204 39 H 2.148857 1.084066 2.156966 3.408969 3.874878 40 H 3.874840 3.409136 2.155715 1.084223 2.150272 41 H 3.394499 3.874146 3.393384 2.147196 1.083371 42 H 8.617348 9.732119 9.749597 8.657523 7.387978 43 H 8.527971 9.743881 9.986792 9.071529 7.754052 31 32 33 34 35 31 C 0.000000 32 H 15.025699 0.000000 33 H 13.451516 4.169041 0.000000 34 H 10.056046 5.526199 6.131906 0.000000 35 H 9.977684 7.849523 7.020005 4.186069 0.000000 36 H 8.636101 6.861774 4.858207 3.969042 5.132207 37 H 6.626582 9.746451 9.768472 4.951552 7.502557 38 H 4.586201 11.769900 11.276739 6.803269 8.460162 39 H 2.674297 14.047019 13.163680 8.977147 9.866137 40 H 2.674238 13.213100 11.194408 8.583198 8.047711 41 H 4.599775 10.736108 8.878804 6.246728 6.223758 42 H 11.058240 5.194314 2.568208 4.800426 6.249769 43 H 11.349410 4.809879 3.514110 4.755468 7.300593 36 37 38 39 40 36 H 0.000000 37 H 5.560253 0.000000 38 H 6.628229 2.240225 0.000000 39 H 8.339699 4.694245 2.459143 0.000000 40 H 6.545457 6.339095 4.959216 4.302096 0.000000 41 H 4.125890 4.793452 4.296699 4.958204 2.482171 42 H 2.485790 7.482044 8.852671 10.703452 8.919647 43 H 3.243296 6.969070 8.565861 10.618147 9.504930 41 42 43 41 H 0.000000 42 H 6.563919 0.000000 43 H 7.117329 1.780063 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278849 0.0637883 0.0619195 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5220025244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.005326 -0.003688 0.002473 Rot= 1.000000 0.000075 -0.000021 -0.000198 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 765 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2677 1716. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408580 A.U. after 8 cycles NFock= 8 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 0.000017360 0.000006230 0.000000279 2 9 -0.000003433 0.000004516 -0.000000992 3 9 0.000006309 -0.000001883 0.000001221 4 8 -0.000004043 0.000014272 0.000013279 5 1 0.000001990 0.000001008 -0.000003283 6 7 -0.000015753 -0.000006719 0.000009025 7 7 -0.000000491 0.000012723 -0.000004926 8 7 0.000007406 -0.000000724 0.000009446 9 7 0.000009166 0.000007163 0.000003586 10 7 -0.000002627 -0.000004355 0.000009830 11 6 0.000014139 0.000001753 -0.000031467 12 6 0.000001357 0.000011539 -0.000004290 13 6 0.000007327 0.000012526 0.000003350 14 6 0.000004204 -0.000059574 0.000003238 15 6 0.000002227 0.000051681 0.000044466 16 6 0.000010090 -0.000013211 -0.000002549 17 6 0.000006632 -0.000001916 -0.000001251 18 6 -0.000011022 0.000023958 -0.000002052 19 6 -0.000000050 -0.000025254 0.000012518 20 6 -0.000002604 -0.000002976 -0.000015733 21 6 -0.000012124 0.000009349 -0.000044968 22 6 -0.000011991 -0.000003687 -0.000003674 23 6 -0.000020179 -0.000007603 0.000010208 24 6 0.000005514 -0.000007937 -0.000006146 25 6 -0.000001959 -0.000010110 -0.000001208 26 6 -0.000009671 -0.000010935 0.000014397 27 6 -0.000002125 -0.000022141 -0.000009561 28 6 -0.000002083 0.000005429 0.000012459 29 6 0.000006089 -0.000000187 -0.000011935 30 6 0.000004069 0.000024947 0.000011044 31 6 0.000005893 -0.000004256 -0.000024557 32 1 -0.000001263 0.000001016 0.000004031 33 1 0.000002812 -0.000004792 0.000001679 34 1 -0.000001622 0.000005791 0.000002455 35 1 -0.000002503 -0.000001635 -0.000002765 36 1 0.000002073 -0.000007801 0.000003692 37 1 -0.000000350 -0.000000746 -0.000003401 38 1 -0.000000347 0.000000886 -0.000002050 39 1 -0.000000692 -0.000004184 -0.000001865 40 1 0.000000705 -0.000000505 -0.000000219 41 1 -0.000002300 -0.000002261 0.000005573 42 1 0.000000461 0.000001915 -0.000000415 43 1 -0.000006591 0.000008689 0.000003530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059574 RMS 0.000012491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020448 RMS 0.000006208 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= -9.39D-08 DEPred=-7.17D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.20D-02 DXMaxT set to 3.37D-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 --- 0.00012 0.00182 0.00287 0.00849 0.01068 Eigenvalues --- 0.01346 0.01457 0.01560 0.01688 0.01789 Eigenvalues --- 0.01806 0.01870 0.01875 0.02024 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02180 0.02182 Eigenvalues --- 0.02204 0.02207 0.02214 0.02332 0.02386 Eigenvalues --- 0.02426 0.02502 0.02527 0.02538 0.02585 Eigenvalues --- 0.02861 0.03227 0.04505 0.04735 0.05666 Eigenvalues --- 0.05795 0.05892 0.06443 0.06751 0.06954 Eigenvalues --- 0.08513 0.09044 0.09387 0.10284 0.12542 Eigenvalues --- 0.12988 0.15263 0.15848 0.15855 0.15984 Eigenvalues --- 0.15998 0.16002 0.16006 0.16072 0.16158 Eigenvalues --- 0.16474 0.16893 0.17781 0.20487 0.21053 Eigenvalues --- 0.22004 0.22520 0.22896 0.22940 0.23720 Eigenvalues --- 0.23806 0.24120 0.24322 0.24579 0.24816 Eigenvalues --- 0.25013 0.25295 0.26033 0.26700 0.27526 Eigenvalues --- 0.29769 0.30241 0.30568 0.31153 0.32550 Eigenvalues --- 0.33345 0.34004 0.34413 0.34731 0.34977 Eigenvalues --- 0.35041 0.35138 0.35233 0.35293 0.35411 Eigenvalues --- 0.35433 0.35471 0.35561 0.35690 0.35895 Eigenvalues --- 0.35985 0.36165 0.37086 0.39999 0.41907 Eigenvalues --- 0.42492 0.43604 0.45729 0.45854 0.46558 Eigenvalues --- 0.46785 0.47811 0.48202 0.48763 0.50374 Eigenvalues --- 0.50672 0.51670 0.51862 0.53470 0.54182 Eigenvalues --- 0.54943 0.56875 0.58119 0.59130 0.63741 Eigenvalues --- 0.66138 0.66770 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.60756691D-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: 2.02926 -1.90184 1.13712 -0.26454 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00279534 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000567 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 3.29513 -0.00001 -0.00002 -0.00000 -0.00002 3.29511 R2 3.23897 0.00000 0.00001 0.00001 0.00001 3.23899 R3 2.53580 0.00000 0.00002 -0.00000 0.00001 2.53581 R4 2.54977 0.00000 -0.00001 0.00000 -0.00000 2.54977 R5 1.84803 0.00000 0.00001 0.00001 0.00002 1.84804 R6 2.60631 -0.00001 -0.00001 -0.00001 -0.00002 2.60629 R7 2.56116 -0.00001 -0.00001 -0.00001 -0.00003 2.56113 R8 2.49882 0.00001 0.00001 0.00000 0.00001 2.49883 R9 2.55183 0.00001 -0.00000 0.00000 0.00000 2.55183 R10 2.49597 0.00001 0.00001 0.00001 0.00002 2.49599 R11 2.53392 0.00001 -0.00001 0.00001 0.00000 2.53392 R12 2.74946 0.00002 0.00001 0.00002 0.00002 2.74949 R13 2.45749 0.00000 -0.00002 0.00000 -0.00002 2.45747 R14 2.60382 0.00001 0.00002 0.00001 0.00003 2.60385 R15 2.18839 0.00001 -0.00000 0.00000 0.00000 2.18839 R16 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R17 2.04162 -0.00000 0.00000 -0.00001 -0.00001 2.04161 R18 2.86573 0.00001 -0.00001 0.00002 0.00001 2.86574 R19 2.05416 0.00000 -0.00000 0.00000 -0.00000 2.05415 R20 2.06606 -0.00001 -0.00000 -0.00001 -0.00001 2.06605 R21 2.95014 0.00001 0.00014 0.00005 0.00019 2.95033 R22 2.77717 -0.00001 -0.00003 0.00002 -0.00001 2.77717 R23 2.79922 0.00000 -0.00004 0.00003 -0.00001 2.79922 R24 2.78098 -0.00001 0.00001 0.00002 0.00003 2.78101 R25 2.98133 -0.00001 -0.00009 -0.00012 -0.00021 2.98111 R26 2.54480 0.00001 0.00002 0.00000 0.00002 2.54481 R27 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R28 2.74537 0.00000 -0.00005 0.00003 -0.00001 2.74536 R29 2.54418 -0.00000 0.00002 -0.00003 -0.00001 2.54417 R30 2.05718 -0.00000 0.00000 -0.00001 -0.00000 2.05718 R31 2.51896 -0.00000 -0.00000 -0.00003 -0.00003 2.51893 R32 2.79266 0.00000 0.00003 0.00003 0.00006 2.79271 R33 2.05130 -0.00000 0.00001 -0.00000 0.00000 2.05131 R34 2.58559 0.00000 0.00000 0.00000 0.00001 2.58560 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00001 2.04114 R36 2.78780 0.00000 0.00002 0.00000 0.00002 2.78782 R37 2.64833 0.00001 0.00001 0.00001 0.00002 2.64836 R38 2.64709 0.00002 0.00001 0.00002 0.00003 2.64712 R39 2.61848 -0.00001 -0.00002 -0.00001 -0.00003 2.61845 R40 2.04935 -0.00000 -0.00001 -0.00001 -0.00001 2.04934 R41 2.64608 0.00002 0.00001 0.00001 0.00003 2.64611 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64377 0.00001 -0.00001 0.00001 -0.00000 2.64376 R44 2.71734 -0.00002 -0.00001 -0.00002 -0.00003 2.71732 R45 2.62080 -0.00002 -0.00000 -0.00001 -0.00002 2.62079 R46 2.04888 0.00000 0.00000 0.00000 0.00001 2.04889 R47 2.04727 -0.00000 -0.00001 -0.00000 -0.00002 2.04726 A1 1.55367 0.00001 0.00001 0.00002 0.00002 1.55370 A2 1.87030 -0.00000 -0.00002 0.00004 0.00002 1.87032 A3 1.79477 0.00001 0.00003 0.00001 0.00004 1.79481 A4 1.79500 0.00001 0.00001 0.00003 0.00004 1.79504 A5 1.91226 -0.00001 0.00001 -0.00003 -0.00002 1.91224 A6 2.09745 0.00001 0.00002 0.00002 0.00003 2.09748 A7 2.27345 -0.00000 -0.00003 0.00002 -0.00001 2.27343 A8 1.94956 -0.00001 0.00003 -0.00001 0.00002 1.94958 A9 1.99856 -0.00001 -0.00002 -0.00002 -0.00004 1.99852 A10 2.15960 0.00001 0.00002 0.00003 0.00004 2.15964 A11 2.12503 0.00000 0.00001 -0.00001 -0.00000 2.12503 A12 1.92416 0.00000 -0.00002 0.00001 -0.00001 1.92415 A13 2.21699 0.00000 -0.00001 0.00000 -0.00001 2.21698 A14 2.14203 -0.00000 0.00003 -0.00001 0.00002 2.14205 A15 1.92390 0.00002 -0.00003 0.00004 0.00002 1.92392 A16 1.88828 -0.00001 -0.00000 0.00000 -0.00000 1.88828 A17 1.90418 0.00000 0.00002 0.00000 0.00003 1.90420 A18 1.96330 -0.00000 0.00004 -0.00001 0.00003 1.96333 A19 1.87324 -0.00001 -0.00003 -0.00003 -0.00005 1.87319 A20 1.91036 0.00000 -0.00000 -0.00001 -0.00001 1.91035 A21 1.97944 0.00001 -0.00004 0.00004 -0.00000 1.97944 A22 2.00543 0.00000 -0.00001 0.00002 0.00001 2.00545 A23 2.00205 -0.00001 0.00004 0.00002 0.00006 2.00211 A24 2.11731 -0.00001 0.00003 -0.00000 0.00002 2.11733 A25 2.10882 0.00000 0.00004 -0.00005 -0.00001 2.10881 A26 2.03193 -0.00001 -0.00011 -0.00005 -0.00016 2.03177 A27 2.14745 0.00000 -0.00011 -0.00003 -0.00014 2.14731 A28 1.94784 -0.00000 0.00005 -0.00003 0.00002 1.94785 A29 2.07643 -0.00001 -0.00002 0.00002 -0.00000 2.07643 A30 2.10623 0.00001 0.00017 0.00010 0.00027 2.10650 A31 2.09998 0.00000 0.00001 0.00002 0.00004 2.10002 A32 2.08544 0.00000 -0.00000 -0.00001 -0.00001 2.08543 A33 2.09766 -0.00000 -0.00001 -0.00002 -0.00003 2.09763 A34 2.10957 0.00000 -0.00002 0.00001 -0.00001 2.10956 A35 2.07427 -0.00001 0.00001 -0.00002 -0.00000 2.07427 A36 2.08181 0.00000 -0.00000 0.00001 0.00001 2.08181 A37 2.01839 -0.00002 0.00002 -0.00009 -0.00008 2.01831 A38 2.06499 0.00000 0.00002 0.00002 0.00004 2.06503 A39 2.18053 0.00001 -0.00003 0.00005 0.00002 2.18055 A40 2.15210 0.00002 0.00000 0.00014 0.00014 2.15224 A41 2.06040 -0.00000 -0.00002 0.00003 0.00001 2.06041 A42 2.12855 0.00001 -0.00000 0.00003 0.00003 2.12858 A43 2.08586 -0.00000 0.00002 -0.00007 -0.00005 2.08581 A44 2.18397 -0.00001 -0.00003 -0.00001 -0.00004 2.18393 A45 2.03208 0.00000 -0.00002 -0.00003 -0.00005 2.03203 A46 2.12804 0.00000 -0.00013 0.00004 -0.00009 2.12795 A47 1.93477 -0.00000 0.00001 0.00006 0.00007 1.93484 A48 1.94979 0.00000 0.00007 -0.00004 0.00003 1.94981 A49 1.99285 0.00000 -0.00001 -0.00001 -0.00002 1.99283 A50 2.19240 -0.00001 -0.00003 0.00000 -0.00003 2.19238 A51 2.09787 0.00001 0.00004 0.00000 0.00004 2.09791 A52 1.93218 -0.00001 0.00000 -0.00002 -0.00002 1.93216 A53 2.09985 0.00000 -0.00012 0.00001 -0.00012 2.09973 A54 2.25116 0.00001 0.00012 0.00002 0.00013 2.25129 A55 1.99646 0.00001 -0.00003 0.00002 -0.00001 1.99645 A56 2.07837 0.00000 -0.00003 -0.00001 -0.00004 2.07833 A57 2.20833 -0.00001 0.00006 -0.00001 0.00005 2.20839 A58 2.11661 -0.00001 0.00002 -0.00001 0.00002 2.11662 A59 2.08747 0.00000 0.00001 -0.00000 0.00000 2.08747 A60 2.07911 0.00001 -0.00003 0.00001 -0.00002 2.07909 A61 2.10662 -0.00000 0.00002 -0.00001 0.00001 2.10664 A62 2.10135 0.00000 0.00004 -0.00000 0.00003 2.10138 A63 2.07520 0.00000 -0.00006 0.00001 -0.00005 2.07515 A64 2.08710 -0.00000 0.00001 -0.00001 0.00000 2.08710 A65 2.10220 -0.00000 -0.00000 0.00000 0.00000 2.10220 A66 2.09388 0.00000 -0.00000 0.00000 -0.00000 2.09388 A67 2.10005 0.00001 -0.00002 0.00001 -0.00000 2.10004 A68 2.09090 -0.00000 0.00000 -0.00001 -0.00000 2.09090 A69 2.09224 -0.00001 0.00001 -0.00001 0.00001 2.09225 A70 2.08726 -0.00000 0.00001 -0.00000 0.00000 2.08726 A71 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A72 2.10250 -0.00000 -0.00001 0.00000 -0.00001 2.10249 A73 2.10623 -0.00000 0.00002 -0.00001 0.00001 2.10623 A74 2.07838 0.00000 -0.00000 0.00000 0.00000 2.07839 A75 2.09857 -0.00000 -0.00001 0.00000 -0.00001 2.09856 A76 3.14181 -0.00001 -0.00006 -0.00003 -0.00008 3.14172 A77 3.14158 0.00000 0.00003 -0.00001 0.00002 3.14160 D1 0.00837 0.00001 -0.00002 0.00012 0.00010 0.00847 D2 3.13747 0.00000 -0.00001 -0.00001 -0.00002 3.13745 D3 -0.00874 -0.00001 0.00012 -0.00014 -0.00002 -0.00876 D4 3.13237 -0.00000 0.00050 -0.00002 0.00048 3.13286 D5 -0.89872 0.00000 -0.00021 0.00014 -0.00006 -0.89878 D6 1.64304 0.00000 -0.00022 0.00022 -0.00000 1.64304 D7 2.86275 -0.00000 -0.00028 0.00016 -0.00013 2.86262 D8 -0.00676 0.00000 0.00004 -0.00002 0.00002 -0.00674 D9 3.13461 -0.00000 -0.00001 0.00001 0.00001 3.13462 D10 0.00548 -0.00000 -0.00002 -0.00000 -0.00002 0.00547 D11 -3.13144 -0.00000 -0.00003 -0.00003 -0.00006 -3.13151 D12 -0.00138 0.00000 0.00003 -0.00003 0.00000 -0.00138 D13 3.13374 0.00000 -0.00003 -0.00006 -0.00009 3.13365 D14 0.00514 -0.00000 -0.00005 0.00003 -0.00001 0.00512 D15 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00276 0.00000 -0.00001 0.00002 0.00001 -0.00275 D17 3.13440 0.00000 0.00000 0.00005 0.00005 3.13446 D18 -3.13702 0.00000 0.00006 0.00005 0.00011 -3.13691 D19 0.00014 0.00000 0.00007 0.00009 0.00016 0.00030 D20 -0.82692 0.00000 0.00028 -0.00004 0.00024 -0.82668 D21 -2.98033 0.00000 0.00025 -0.00005 0.00020 -2.98013 D22 1.22590 0.00000 0.00024 -0.00004 0.00020 1.22610 D23 2.30668 0.00000 0.00020 -0.00007 0.00013 2.30681 D24 0.15327 -0.00000 0.00017 -0.00009 0.00009 0.15336 D25 -1.92369 0.00000 0.00016 -0.00007 0.00009 -1.92360 D26 -0.00549 -0.00000 -0.00009 -0.00007 -0.00016 -0.00564 D27 -3.13533 -0.00000 -0.00010 0.00006 -0.00004 -3.13537 D28 -0.00154 -0.00000 0.00019 -0.00004 0.00014 -0.00139 D29 -3.13795 0.00000 -0.00004 -0.00003 -0.00007 -3.13802 D30 1.20869 0.00000 0.00004 -0.00012 -0.00008 1.20861 D31 -1.29026 -0.00000 0.00007 -0.00022 -0.00014 -1.29040 D32 -2.59475 0.00001 0.00012 -0.00011 0.00002 -2.59473 D33 -2.96541 0.00000 0.00005 -0.00010 -0.00005 -2.96547 D34 0.81882 -0.00000 0.00008 -0.00019 -0.00011 0.81871 D35 -0.48566 0.00001 0.00013 -0.00008 0.00004 -0.48562 D36 -0.86314 -0.00000 0.00005 -0.00014 -0.00009 -0.86323 D37 2.92109 -0.00001 0.00008 -0.00023 -0.00015 2.92094 D38 1.61661 0.00000 0.00013 -0.00012 0.00001 1.61661 D39 -0.03949 -0.00001 0.00000 -0.00007 -0.00007 -0.03955 D40 -2.56056 -0.00000 0.00030 0.00015 0.00044 -2.56012 D41 2.45065 0.00000 -0.00004 0.00003 -0.00001 2.45064 D42 -0.07042 0.00001 0.00026 0.00024 0.00050 -0.06992 D43 0.07392 0.00000 -0.00006 0.00008 0.00002 0.07394 D44 2.67015 -0.00000 -0.00001 -0.00010 -0.00011 2.67005 D45 -2.39791 -0.00001 -0.00012 0.00006 -0.00006 -2.39796 D46 0.19833 -0.00001 -0.00006 -0.00012 -0.00018 0.19815 D47 -2.86970 0.00000 0.00051 0.00016 0.00067 -2.86903 D48 0.28705 -0.00000 0.00057 0.00015 0.00071 0.28776 D49 -0.27994 -0.00000 0.00020 -0.00004 0.00017 -0.27978 D50 2.87680 -0.00000 0.00026 -0.00004 0.00021 2.87701 D51 2.30020 0.00001 0.00058 0.00015 0.00073 2.30093 D52 -0.82624 0.00001 0.00063 0.00014 0.00077 -0.82547 D53 0.06059 -0.00000 -0.00061 -0.00010 -0.00070 0.05989 D54 3.06620 -0.00000 -0.00059 -0.00017 -0.00076 3.06544 D55 -2.48654 0.00000 -0.00028 0.00012 -0.00016 -2.48670 D56 0.51907 0.00000 -0.00026 0.00005 -0.00022 0.51886 D57 1.22738 -0.00000 -0.00059 -0.00004 -0.00063 1.22675 D58 -2.05020 -0.00000 -0.00058 -0.00011 -0.00068 -2.05088 D59 -0.20691 0.00000 -0.00017 -0.00007 -0.00024 -0.20715 D60 -2.55853 -0.00000 -0.00015 -0.00012 -0.00027 -2.55880 D61 2.32138 0.00001 0.00019 0.00009 0.00028 2.32166 D62 -0.03024 0.00001 0.00022 0.00003 0.00025 -0.02999 D63 3.13383 -0.00000 -0.00003 0.00000 -0.00003 3.13380 D64 -0.21017 -0.00000 -0.00009 -0.00000 -0.00009 -0.21026 D65 -0.02303 -0.00000 -0.00009 0.00001 -0.00008 -0.02310 D66 2.91616 -0.00000 -0.00014 0.00001 -0.00013 2.91603 D67 -2.83430 -0.00000 -0.00006 -0.00002 -0.00008 -2.83438 D68 0.50651 -0.00000 -0.00006 0.00006 -0.00001 0.50651 D69 0.50558 -0.00000 -0.00000 -0.00002 -0.00002 0.50556 D70 -2.43679 -0.00000 -0.00001 0.00006 0.00005 -2.43674 D71 -0.26990 0.00000 -0.00006 0.00004 -0.00001 -0.26991 D72 2.65753 0.00000 -0.00004 -0.00005 -0.00009 2.65744 D73 2.74841 -0.00000 0.00021 -0.00014 0.00008 2.74849 D74 -0.25170 -0.00000 0.00020 -0.00006 0.00014 -0.25157 D75 -0.11074 -0.00000 0.00114 -0.00018 0.00096 -0.10978 D76 3.01766 -0.00001 0.00116 -0.00032 0.00083 3.01849 D77 1.20875 0.00000 0.00116 -0.00010 0.00106 1.20981 D78 -1.94603 0.00000 0.00118 -0.00024 0.00093 -1.94510 D79 -2.72875 0.00000 0.00111 -0.00001 0.00111 -2.72765 D80 0.39965 0.00000 0.00113 -0.00015 0.00098 0.40063 D81 0.00780 0.00001 -0.00020 0.00013 -0.00007 0.00773 D82 -3.13942 0.00000 0.00005 0.00012 0.00017 -3.13925 D83 -3.13326 0.00000 -0.00062 -0.00000 -0.00062 -3.13388 D84 0.00270 -0.00000 -0.00037 -0.00001 -0.00039 0.00231 D85 -3.06585 -0.00000 -0.00506 -0.00005 -0.00511 -3.07096 D86 0.07708 -0.00000 -0.00502 -0.00007 -0.00509 0.07199 D87 0.08161 -0.00000 -0.00532 -0.00003 -0.00535 0.07626 D88 -3.05864 -0.00000 -0.00527 -0.00006 -0.00533 -3.06397 D89 -3.13574 -0.00000 -0.00026 -0.00003 -0.00029 -3.13603 D90 0.01108 -0.00000 -0.00063 -0.00001 -0.00065 0.01043 D91 0.00451 -0.00000 -0.00030 -0.00000 -0.00030 0.00421 D92 -3.13185 -0.00000 -0.00068 0.00001 -0.00066 -3.13251 D93 3.13678 0.00000 0.00020 0.00002 0.00023 3.13701 D94 -0.00376 -0.00000 0.00017 0.00002 0.00018 -0.00357 D95 -0.00350 0.00000 0.00025 -0.00000 0.00024 -0.00326 D96 3.13915 -0.00000 0.00021 -0.00001 0.00020 3.13935 D97 -0.00230 0.00000 0.00016 -0.00000 0.00016 -0.00214 D98 -3.14139 -0.00000 -0.00004 0.00002 -0.00002 -3.14141 D99 3.13414 0.00000 0.00053 -0.00001 0.00051 3.13465 D100 -0.00495 0.00000 0.00033 0.00000 0.00033 -0.00461 D101 -0.00097 -0.00000 0.00005 0.00001 0.00005 -0.00092 D102 -3.14111 -0.00000 -0.00004 0.00002 -0.00002 -3.14113 D103 3.13813 0.00000 0.00024 -0.00001 0.00023 3.13836 D104 -0.00201 0.00000 0.00015 0.00000 0.00015 -0.00186 D105 0.00197 0.00000 -0.00011 -0.00001 -0.00011 0.00186 D106 -3.14074 0.00000 -0.00009 0.00000 -0.00008 -3.14082 D107 -3.14108 0.00000 -0.00001 -0.00002 -0.00004 -3.14112 D108 -0.00060 -0.00000 0.00001 -0.00001 -0.00001 -0.00061 D109 0.00029 -0.00000 -0.00004 0.00001 -0.00004 0.00026 D110 3.14082 0.00000 -0.00001 0.00001 0.00001 3.14083 D111 -3.14018 0.00000 -0.00006 -0.00000 -0.00007 -3.14024 D112 0.00035 0.00000 -0.00003 0.00000 -0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.015932 0.000006 NO RMS Displacement 0.002795 0.000004 NO Predicted change in Energy=-3.738394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.654538 5.297918 7.300043 2 9 0 -1.111599 7.915239 3.845793 3 9 0 3.887527 9.620964 3.886550 4 8 0 3.117861 5.623878 4.904267 5 1 0 3.258191 5.387587 3.965733 6 7 0 5.251835 7.461663 0.948731 7 7 0 4.346631 6.056580 2.456308 8 7 0 4.949980 7.090833 3.080642 9 7 0 2.055346 7.542396 8.479429 10 7 0 -0.395027 9.416676 15.443774 11 6 0 4.550869 6.324858 1.179249 12 6 0 5.481228 7.917762 2.168525 13 6 0 4.940558 7.174412 4.533175 14 6 0 3.541670 6.926618 5.063685 15 6 0 2.419931 8.004091 4.928581 16 6 0 1.064561 7.506315 4.597851 17 6 0 0.117125 8.355744 4.157032 18 6 0 0.344095 9.787200 4.257009 19 6 0 1.631269 10.178141 4.203024 20 6 0 2.657441 9.343256 4.366474 21 6 0 3.077900 7.576983 6.297259 22 6 0 2.299651 6.916548 7.365981 23 6 0 1.015437 5.520051 8.874842 24 6 0 1.326294 6.764140 9.352015 25 6 0 0.953833 7.318462 10.667447 26 6 0 0.286276 6.539786 11.622482 27 6 0 -0.063774 7.074504 12.851911 28 6 0 0.255815 8.406433 13.142694 29 6 0 0.925270 9.194173 12.200063 30 6 0 1.269679 8.648682 10.972381 31 6 0 -0.104729 8.965944 14.417305 32 1 0 4.181200 5.678681 0.396317 33 1 0 6.010095 8.820895 2.436596 34 1 0 0.836462 6.455473 4.726702 35 1 0 -0.488471 10.422549 4.554068 36 1 0 3.704692 8.371749 6.689432 37 1 0 0.454309 4.729912 9.351794 38 1 0 0.039137 5.505161 11.411464 39 1 0 -0.579944 6.468383 13.587703 40 1 0 1.170342 10.224567 12.431953 41 1 0 1.787595 9.249406 10.234433 42 1 0 5.327256 8.149127 4.819508 43 1 0 5.586645 6.392259 4.940770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.141374 0.000000 3 F 5.943643 5.282274 0.000000 4 O 2.826182 4.925346 4.195810 0.000000 5 H 3.700995 5.049602 4.280632 0.977943 0.000000 6 N 7.613245 7.006568 3.892903 4.855674 4.168778 7 N 5.593273 5.931068 3.867971 2.773015 1.977529 8 N 5.646045 6.165050 2.860045 2.972242 2.558629 9 N 2.566959 5.624867 5.363941 4.194213 5.144267 10 N 9.353355 11.716695 12.326858 11.739118 12.701377 11 C 6.848901 6.457811 4.316691 4.052240 3.211540 12 C 6.916618 6.802838 2.896962 4.281552 3.817543 13 C 4.687719 6.135953 2.740915 2.421588 2.518946 14 C 3.348915 4.910555 2.960534 1.379188 1.911667 15 C 3.678727 3.694866 2.419492 2.480547 2.911331 16 C 3.539340 2.338479 3.598169 2.802410 3.114578 17 C 4.646769 1.341893 3.986210 4.126242 4.325835 18 C 5.579513 2.406736 3.566620 5.044399 5.285204 19 C 5.780021 3.573746 2.345486 4.841798 5.064838 20 C 5.096705 4.063988 1.349281 3.786157 4.021046 21 C 2.868044 4.865800 3.262647 2.399301 3.203432 22 C 1.743698 5.002573 4.684192 2.898361 3.849442 23 C 1.713998 5.962595 7.067492 4.494044 5.398782 24 C 2.543255 6.130810 6.677773 4.928729 5.885504 25 C 3.989110 7.152420 7.738774 6.385051 7.345156 26 C 4.700836 8.020150 9.072337 7.347868 8.293711 27 C 6.077178 9.105763 10.122990 8.682865 9.635626 28 C 6.764308 9.409753 10.017016 9.154539 10.116535 29 C 6.302606 8.693580 8.835814 8.413269 9.366792 30 C 4.986162 7.549614 7.616263 7.027604 7.980102 31 C 8.197857 10.671206 11.281133 10.585480 11.547693 32 H 7.361414 6.701850 5.273477 4.631987 3.698298 33 H 7.418582 7.316049 2.692169 4.967427 4.658201 34 H 2.937902 2.588795 4.476068 2.434720 2.753948 35 H 6.196347 2.678907 4.498608 6.012945 6.303527 36 H 3.744918 5.611715 3.074104 3.328960 4.064864 37 H 2.443944 6.550910 8.098040 5.260625 6.107695 38 H 4.422246 8.023219 9.400759 7.199739 8.112647 39 H 6.774775 9.863106 11.135952 9.475706 10.415455 40 H 7.130416 9.179455 8.987288 9.034668 9.971578 41 H 4.923679 7.141431 6.696520 6.582152 7.508188 42 H 5.269848 6.516262 2.260427 3.356411 3.554724 43 H 4.714363 6.955927 3.797751 2.585854 2.716940 6 7 8 9 10 6 N 0.000000 7 N 2.250875 0.000000 8 N 2.184874 1.350371 0.000000 9 N 8.181410 6.613291 6.142452 0.000000 10 N 15.678501 14.228417 13.668419 7.617044 0.000000 11 C 1.355293 1.320820 2.088373 7.810420 15.410967 12 C 1.322326 2.198664 1.340893 7.190624 14.594840 13 C 3.609383 2.432216 1.454967 4.902323 12.350602 14 C 4.488182 2.864148 2.437778 3.775666 11.377356 15 C 4.914582 3.690137 3.263444 3.599250 10.976733 16 C 5.554398 4.178508 4.191781 4.006195 11.109182 17 C 6.120280 5.105619 5.110294 4.806386 11.348058 18 C 6.359146 5.760238 5.465199 5.079011 11.217277 19 C 5.574780 5.235597 4.669588 5.041293 11.447278 20 C 4.685322 4.159849 3.461576 4.530123 11.490410 21 C 5.774604 4.321367 3.753352 2.410120 9.955121 22 C 7.084747 5.388373 5.041701 1.300437 8.874834 23 C 9.194573 7.251366 7.177795 2.308168 7.766850 24 C 9.301161 7.561340 7.250376 1.377899 6.863557 25 C 10.627642 8.973641 8.577914 2.459858 5.388434 26 C 11.808285 10.036868 9.747657 3.743476 4.831454 27 C 13.041905 11.338272 10.982517 4.881413 3.509025 28 C 13.211568 11.681414 11.180826 5.072564 2.595989 29 C 12.178392 10.793098 10.187550 4.224756 3.509181 30 C 10.850813 9.418606 8.845963 2.838302 4.832641 31 C 14.572513 13.089861 12.553329 6.476943 1.158046 32 H 2.151848 2.100889 3.129024 8.563257 16.166027 33 H 2.153186 3.226288 2.128792 7.334196 14.510935 34 H 5.897542 4.199417 4.475961 4.092681 11.186640 35 H 7.397054 6.844012 6.545843 5.493155 10.936463 36 H 6.014778 4.867385 4.026767 2.571431 9.723069 37 H 10.054362 8.028571 8.069222 3.351776 7.733004 38 H 11.851958 9.952557 9.799660 4.100275 5.634534 39 H 13.954923 12.179848 11.889737 5.847455 3.488785 40 H 12.496264 11.268293 10.561864 4.857955 3.489145 41 H 10.070811 8.788745 8.113990 2.462847 5.650580 42 H 3.932075 3.305313 2.070261 4.946568 12.133681 43 H 4.146335 2.796939 2.086486 5.129814 12.459559 11 12 13 14 15 11 C 0.000000 12 C 2.093222 0.000000 13 C 3.481727 2.537019 0.000000 14 C 4.058255 3.623010 1.516486 0.000000 15 C 4.627982 4.122730 2.682960 1.561250 0.000000 16 C 5.023647 5.057456 3.890719 2.586334 1.481281 17 C 5.713999 5.737560 4.980215 3.819939 2.453949 18 C 6.257585 5.852068 5.294374 4.365563 2.817726 19 C 5.702199 4.906188 4.481382 3.868174 2.423822 20 C 4.780607 3.851855 3.153458 2.666103 1.471645 21 C 5.470968 4.789422 2.596835 1.469614 1.577537 22 C 6.610124 6.175630 3.881452 2.615967 2.671729 23 C 8.507006 8.406367 6.082233 4.783849 4.869912 24 C 8.796872 8.378356 6.037586 4.829500 4.722318 25 C 10.195676 9.648219 7.317377 6.184868 5.962727 26 C 11.282467 10.874908 8.504314 7.332465 7.176697 27 C 12.574098 12.066187 9.708485 8.583564 8.355362 28 C 12.880390 12.164543 9.878689 8.846303 8.503935 29 C 11.951413 11.091336 8.887246 7.931914 7.518295 30 C 10.586397 9.786688 7.557261 6.560499 6.185960 31 C 14.279218 13.503119 11.241020 10.244281 9.865848 32 H 1.080362 3.137559 4.464015 4.873465 5.389900 33 H 3.152850 1.080375 2.872361 4.072223 4.445946 34 H 5.137928 5.500583 4.171083 2.766530 2.224039 35 H 7.319524 6.899426 6.326546 5.359411 3.801053 36 H 5.938678 4.878605 2.758700 2.181292 2.210515 37 H 9.279879 9.329076 7.022898 5.722342 5.843692 38 H 11.212754 10.994040 8.609366 7.388003 7.344427 39 H 13.428164 13.009079 10.628212 9.479271 9.291827 40 H 12.379784 11.368511 9.268693 8.413742 7.924177 41 H 9.908835 8.970789 6.837478 5.933697 5.486594 42 H 4.145144 2.665511 1.087010 2.177720 2.912982 43 H 3.902104 3.166009 1.093309 2.117208 3.553340 16 17 18 19 20 16 C 0.000000 17 C 1.346658 0.000000 18 C 2.416129 1.452782 0.000000 19 C 2.759655 2.369784 1.346315 0.000000 20 C 2.442367 2.733542 2.358100 1.332958 0.000000 21 C 2.635625 3.735403 4.064648 3.639311 2.650366 22 C 3.088012 4.139090 4.661604 4.592278 3.874786 23 C 4.715964 5.577262 6.323262 6.625929 6.135019 24 C 4.818859 5.566250 6.005222 6.185508 5.768831 25 C 6.073512 6.645415 6.896388 7.101087 6.834056 26 C 7.133396 7.685002 8.049797 8.372274 8.132128 27 C 8.342008 8.790632 9.022051 9.343927 9.195373 28 C 8.630099 8.986875 8.992758 9.216752 9.146992 29 C 7.788574 8.126894 7.986335 8.088217 8.024198 30 C 6.479329 6.918322 6.873802 6.949402 6.785744 31 C 9.995971 10.280796 10.203310 10.431426 10.430300 32 H 5.541351 6.150313 6.819695 6.421706 5.613653 33 H 5.554948 6.156571 6.029196 4.912892 3.903534 34 H 1.083005 2.110213 3.400505 3.842422 3.432932 35 H 3.304277 2.189992 1.088613 2.162467 3.331190 36 H 3.477640 4.391349 4.383355 3.707339 2.727031 37 H 5.539024 6.343966 7.179494 7.588034 7.140739 38 H 7.175056 7.794786 8.343565 8.736889 8.439098 39 H 9.197779 9.642904 9.946369 10.330729 10.187081 40 H 8.292963 8.548455 8.228225 8.241959 8.248644 41 H 5.944089 6.365839 6.172723 6.104496 5.932822 42 H 4.316585 5.256142 5.275564 4.261135 2.959577 43 H 4.669899 5.863887 6.283111 5.524687 4.197432 21 22 23 24 25 21 C 0.000000 22 C 1.477841 0.000000 23 C 3.889558 2.424061 0.000000 24 C 3.613913 2.216976 1.368242 0.000000 25 C 4.865905 3.587818 2.539983 1.475250 0.000000 26 C 6.101388 4.723709 3.020109 2.507387 1.401449 27 C 7.286018 5.975463 4.404327 3.778609 2.422173 28 C 7.450645 6.306142 5.207953 4.267586 2.792446 29 C 6.487851 5.517685 4.956248 3.765270 2.422399 30 C 5.125911 4.131253 3.775267 2.486019 1.400795 31 C 8.831392 7.726723 6.621771 5.705518 4.230388 32 H 6.296184 7.324531 9.051663 9.462200 10.890403 33 H 5.004978 6.456994 8.791655 8.601817 9.775991 34 H 2.957783 3.052754 4.256068 4.661409 6.004246 35 H 4.884154 5.288906 6.705619 6.300605 7.006354 36 H 1.085504 2.132948 4.487794 3.915422 4.949872 37 H 4.931453 3.482831 1.080123 2.213242 2.946364 38 H 6.299335 4.844365 2.718057 2.735532 2.162937 39 H 8.231609 6.870425 5.065139 4.654274 3.406318 40 H 6.948593 6.154868 5.899958 4.635180 3.406729 41 H 4.468022 3.732619 4.043860 2.677313 2.147371 42 H 2.751490 4.143690 6.476848 6.202379 7.349504 43 H 3.088274 4.118356 6.093737 6.143938 7.423990 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.407559 1.400260 0.000000 29 C 2.790642 2.428191 1.399019 0.000000 30 C 2.416020 2.790836 2.407667 1.386860 0.000000 31 C 3.721581 2.455541 1.437943 2.455433 3.722520 32 H 11.913803 13.232911 13.613206 12.739238 11.364462 33 H 11.061015 12.182797 12.161580 11.014539 9.765287 34 H 6.918207 8.198331 8.658655 7.959867 6.633728 35 H 8.101763 8.957900 8.853428 7.872027 6.887121 36 H 6.275080 7.338959 7.317140 6.226445 4.934535 37 H 2.908591 4.244565 5.284612 5.316395 4.318320 38 H 1.084461 2.132678 3.385482 3.875039 3.404226 39 H 2.148844 1.084068 2.156980 3.408979 3.874883 40 H 3.874845 3.409150 2.155718 1.084226 2.150263 41 H 3.394507 3.874140 3.393366 2.147175 1.083363 42 H 8.618695 9.733319 9.749929 8.656916 7.387241 43 H 8.530003 9.745709 9.987302 9.070638 7.752934 31 32 33 34 35 31 C 0.000000 32 H 15.025425 0.000000 33 H 13.451748 4.169065 0.000000 34 H 10.054655 5.526564 6.132396 0.000000 35 H 9.977595 7.848376 7.019996 4.186041 0.000000 36 H 8.636248 6.861703 4.858316 3.968774 5.133048 37 H 6.626906 9.746304 9.768462 4.951270 7.504207 38 H 4.586153 11.769463 11.278062 6.798887 8.454760 39 H 2.674299 14.046522 13.164730 8.973501 9.861560 40 H 2.674240 13.213133 11.193778 8.584197 8.053070 41 H 4.599746 10.736291 8.878028 6.248665 6.230834 42 H 11.058542 5.194340 2.568231 4.800449 6.249926 43 H 11.349904 4.810044 3.514038 4.755425 7.300672 36 37 38 39 40 36 H 0.000000 37 H 5.560228 0.000000 38 H 6.629571 2.239558 0.000000 39 H 8.340686 4.694133 2.459080 0.000000 40 H 6.544648 6.339662 4.959215 4.302113 0.000000 41 H 4.124630 4.794010 4.296730 4.958201 2.482143 42 H 2.485737 7.481862 8.854865 10.705193 8.918335 43 H 3.243138 6.968602 8.569229 10.620832 9.503060 41 42 43 41 H 0.000000 42 H 6.562105 0.000000 43 H 7.114699 1.780048 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3279009 0.0637877 0.0619223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5250346349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.004601 -0.003172 0.002101 Rot= 1.000000 0.000064 -0.000021 -0.000173 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1927 1839. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408586 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 0.000004071 0.000001536 -0.000005599 2 9 0.000000360 0.000004586 0.000000376 3 9 0.000004149 0.000001205 -0.000001336 4 8 -0.000000414 0.000011387 0.000010642 5 1 0.000003333 0.000004321 0.000001927 6 7 -0.000002433 0.000006534 0.000000761 7 7 -0.000006533 0.000003106 0.000000237 8 7 0.000004547 -0.000001887 0.000001217 9 7 0.000005064 0.000004466 0.000005481 10 7 -0.000001046 -0.000002195 0.000007209 11 6 0.000014015 0.000006839 -0.000002988 12 6 -0.000003577 0.000002352 -0.000012980 13 6 0.000003658 0.000007187 -0.000000097 14 6 -0.000006701 -0.000046748 0.000001690 15 6 0.000011816 0.000037021 0.000014725 16 6 0.000001793 -0.000005055 -0.000001416 17 6 0.000001992 -0.000005968 0.000000604 18 6 -0.000002560 0.000013734 -0.000001325 19 6 0.000001086 -0.000000955 0.000007650 20 6 -0.000009128 -0.000013888 -0.000002620 21 6 -0.000007913 0.000004129 -0.000025036 22 6 -0.000001683 -0.000005746 0.000002647 23 6 -0.000004761 -0.000005847 0.000001306 24 6 0.000001369 -0.000000171 -0.000004608 25 6 -0.000002023 -0.000005029 -0.000001001 26 6 -0.000004545 -0.000007455 0.000004093 27 6 -0.000002331 -0.000010283 -0.000001803 28 6 -0.000000206 0.000001515 0.000006545 29 6 0.000003097 0.000000271 -0.000005071 30 6 0.000002084 0.000010185 0.000005457 31 6 0.000000586 -0.000006879 -0.000014170 32 1 -0.000000431 0.000002338 0.000003325 33 1 0.000001363 -0.000001711 0.000002512 34 1 -0.000000239 0.000003970 -0.000000424 35 1 -0.000002346 -0.000002049 -0.000002202 36 1 -0.000000963 -0.000003696 0.000004486 37 1 0.000000365 0.000000122 -0.000001465 38 1 0.000000285 0.000000410 -0.000001974 39 1 -0.000000313 -0.000002619 -0.000001275 40 1 -0.000000331 -0.000002246 0.000000822 41 1 -0.000001258 -0.000002422 0.000002467 42 1 -0.000000533 0.000001043 -0.000000102 43 1 -0.000002764 0.000004589 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046748 RMS 0.000007574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015346 RMS 0.000003699 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= -5.30D-08 DEPred=-3.74D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.11D-02 DXMaxT set to 3.37D-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 --- 0.00009 0.00180 0.00291 0.00831 0.01031 Eigenvalues --- 0.01403 0.01461 0.01550 0.01696 0.01789 Eigenvalues --- 0.01805 0.01871 0.01877 0.02004 0.02073 Eigenvalues --- 0.02096 0.02144 0.02149 0.02180 0.02182 Eigenvalues --- 0.02204 0.02207 0.02214 0.02286 0.02387 Eigenvalues --- 0.02445 0.02464 0.02516 0.02528 0.02586 Eigenvalues --- 0.02806 0.03242 0.04458 0.04776 0.05667 Eigenvalues --- 0.05783 0.05900 0.06407 0.06679 0.06964 Eigenvalues --- 0.08548 0.08588 0.09220 0.10595 0.12630 Eigenvalues --- 0.12936 0.15507 0.15820 0.15861 0.15984 Eigenvalues --- 0.15999 0.16002 0.16006 0.16063 0.16119 Eigenvalues --- 0.16540 0.16870 0.17795 0.20603 0.21008 Eigenvalues --- 0.22003 0.22454 0.22918 0.23055 0.23771 Eigenvalues --- 0.23908 0.24111 0.24290 0.24568 0.24751 Eigenvalues --- 0.25012 0.25272 0.26030 0.26517 0.27625 Eigenvalues --- 0.29796 0.30274 0.30639 0.31175 0.32641 Eigenvalues --- 0.33342 0.34180 0.34415 0.34806 0.34970 Eigenvalues --- 0.35074 0.35177 0.35242 0.35292 0.35411 Eigenvalues --- 0.35437 0.35501 0.35573 0.35702 0.35911 Eigenvalues --- 0.35986 0.36180 0.37469 0.39974 0.41905 Eigenvalues --- 0.42490 0.43402 0.45726 0.45850 0.46460 Eigenvalues --- 0.46749 0.47824 0.48345 0.48804 0.50320 Eigenvalues --- 0.50527 0.51569 0.51915 0.53659 0.53918 Eigenvalues --- 0.55009 0.56972 0.57202 0.58755 0.63020 Eigenvalues --- 0.64428 0.67444 1.29835 Eigenvalue 1 is 9.00D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49968 0.49659 0.47704 0.47395 -0.07140 D75 D78 D77 D80 D79 1 -0.07003 -0.06749 -0.06612 -0.06535 -0.06398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.08472596D-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: 1.53949 -0.23245 -0.30704 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00258732 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 -0.00000 -0.00002 0.00000 -0.00002 3.29509 R2 3.23899 0.00000 0.00002 -0.00001 0.00000 3.23899 R3 2.53581 -0.00000 0.00001 0.00000 0.00001 2.53582 R4 2.54977 0.00000 -0.00001 0.00001 -0.00000 2.54977 R5 1.84804 -0.00000 0.00002 -0.00002 -0.00000 1.84804 R6 2.60629 -0.00002 -0.00001 -0.00002 -0.00003 2.60625 R7 2.56113 -0.00000 -0.00003 0.00002 -0.00001 2.56112 R8 2.49883 -0.00001 0.00001 -0.00001 0.00000 2.49883 R9 2.55183 -0.00000 0.00000 -0.00001 -0.00000 2.55183 R10 2.49599 0.00000 0.00001 -0.00001 0.00001 2.49599 R11 2.53392 0.00001 -0.00000 0.00000 0.00000 2.53392 R12 2.74949 0.00001 0.00002 -0.00001 0.00001 2.74949 R13 2.45747 0.00000 -0.00002 0.00001 -0.00001 2.45746 R14 2.60385 0.00000 0.00002 -0.00001 0.00002 2.60387 R15 2.18839 0.00001 -0.00000 0.00000 0.00000 2.18839 R16 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86574 0.00001 -0.00000 0.00001 0.00000 2.86575 R19 2.05415 -0.00000 0.00000 -0.00000 -0.00000 2.05415 R20 2.06605 -0.00000 -0.00000 -0.00000 -0.00001 2.06605 R21 2.95033 0.00001 0.00010 0.00002 0.00012 2.95045 R22 2.77717 -0.00001 0.00001 -0.00002 -0.00001 2.77716 R23 2.79922 0.00000 0.00001 -0.00001 0.00000 2.79922 R24 2.78101 -0.00001 0.00005 -0.00004 0.00001 2.78101 R25 2.98111 -0.00000 -0.00017 0.00004 -0.00012 2.98099 R26 2.54481 0.00000 0.00001 -0.00001 0.00000 2.54482 R27 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R28 2.74536 0.00000 -0.00000 0.00001 0.00000 2.74536 R29 2.54417 0.00000 -0.00003 0.00002 -0.00001 2.54415 R30 2.05718 -0.00000 -0.00000 -0.00000 -0.00000 2.05718 R31 2.51893 0.00000 -0.00004 0.00003 -0.00002 2.51891 R32 2.79271 -0.00000 0.00004 -0.00002 0.00003 2.79274 R33 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05131 R34 2.58560 0.00000 0.00000 0.00001 0.00001 2.58561 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00001 2.04113 R36 2.78782 0.00000 0.00002 0.00000 0.00002 2.78784 R37 2.64836 0.00000 0.00001 0.00000 0.00002 2.64837 R38 2.64712 0.00001 0.00002 -0.00000 0.00002 2.64714 R39 2.61845 -0.00000 -0.00003 0.00001 -0.00002 2.61843 R40 2.04934 -0.00000 -0.00001 -0.00000 -0.00001 2.04932 R41 2.64611 0.00001 0.00002 -0.00000 0.00002 2.64612 R42 2.04859 -0.00000 0.00001 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71732 -0.00001 -0.00001 -0.00000 -0.00002 2.71730 R45 2.62079 -0.00001 -0.00001 0.00000 -0.00001 2.62078 R46 2.04889 0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04726 -0.00000 -0.00001 -0.00000 -0.00001 2.04725 A1 1.55370 -0.00000 0.00002 -0.00002 0.00000 1.55370 A2 1.87032 -0.00001 -0.00001 0.00001 -0.00000 1.87032 A3 1.79481 -0.00000 0.00005 -0.00004 0.00001 1.79481 A4 1.79504 -0.00000 0.00003 -0.00003 -0.00000 1.79504 A5 1.91224 -0.00000 -0.00001 0.00001 0.00001 1.91225 A6 2.09748 0.00001 0.00004 -0.00004 -0.00000 2.09748 A7 2.27343 -0.00000 -0.00003 0.00003 -0.00000 2.27343 A8 1.94958 -0.00001 0.00003 -0.00002 0.00001 1.94959 A9 1.99852 0.00001 -0.00004 0.00004 -0.00000 1.99851 A10 2.15964 0.00000 0.00004 -0.00002 0.00002 2.15966 A11 2.12503 -0.00001 0.00001 -0.00003 -0.00002 2.12501 A12 1.92415 0.00001 -0.00002 0.00001 -0.00001 1.92414 A13 2.21698 -0.00000 -0.00001 0.00001 0.00000 2.21698 A14 2.14205 -0.00000 0.00003 -0.00003 0.00000 2.14205 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.88828 -0.00001 -0.00002 0.00002 -0.00000 1.88828 A17 1.90420 -0.00000 0.00003 -0.00002 0.00001 1.90421 A18 1.96333 -0.00000 0.00002 -0.00001 0.00001 1.96334 A19 1.87319 -0.00000 -0.00003 0.00001 -0.00002 1.87317 A20 1.91035 0.00000 -0.00001 -0.00000 -0.00001 1.91034 A21 1.97944 0.00001 -0.00001 0.00004 0.00002 1.97947 A22 2.00545 0.00001 0.00002 0.00001 0.00003 2.00548 A23 2.00211 -0.00000 0.00006 -0.00004 0.00002 2.00212 A24 2.11733 -0.00001 0.00003 -0.00004 -0.00001 2.11732 A25 2.10881 -0.00000 -0.00002 0.00000 -0.00002 2.10879 A26 2.03177 -0.00000 -0.00011 0.00003 -0.00008 2.03169 A27 2.14731 0.00001 -0.00010 0.00005 -0.00006 2.14725 A28 1.94785 -0.00000 0.00001 -0.00001 -0.00001 1.94784 A29 2.07643 -0.00000 -0.00004 0.00002 -0.00002 2.07642 A30 2.10650 0.00001 0.00023 -0.00006 0.00016 2.10666 A31 2.10002 0.00000 0.00003 -0.00001 0.00001 2.10004 A32 2.08543 0.00000 -0.00001 0.00001 -0.00001 2.08542 A33 2.09763 -0.00000 -0.00002 0.00001 -0.00001 2.09763 A34 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10955 A35 2.07427 -0.00000 0.00000 -0.00001 -0.00001 2.07426 A36 2.08181 0.00000 -0.00000 0.00001 0.00001 2.08183 A37 2.01831 -0.00001 -0.00009 0.00003 -0.00006 2.01825 A38 2.06503 -0.00000 0.00005 -0.00003 0.00002 2.06505 A39 2.18055 0.00001 0.00002 0.00001 0.00003 2.18058 A40 2.15224 0.00000 0.00016 -0.00008 0.00008 2.15232 A41 2.06041 -0.00000 0.00003 -0.00002 0.00001 2.06042 A42 2.12858 -0.00000 0.00004 -0.00004 0.00001 2.12859 A43 2.08581 0.00000 -0.00009 0.00006 -0.00003 2.08578 A44 2.18393 -0.00001 -0.00003 -0.00002 -0.00005 2.18387 A45 2.03203 0.00000 -0.00003 0.00002 -0.00001 2.03202 A46 2.12795 0.00000 -0.00010 0.00007 -0.00003 2.12791 A47 1.93484 -0.00000 0.00006 -0.00002 0.00005 1.93489 A48 1.94981 0.00000 0.00004 -0.00003 0.00001 1.94982 A49 1.99283 0.00001 -0.00002 0.00002 0.00000 1.99283 A50 2.19238 -0.00001 -0.00002 -0.00001 -0.00003 2.19235 A51 2.09791 0.00000 0.00004 -0.00001 0.00003 2.09794 A52 1.93216 -0.00000 -0.00001 0.00002 0.00000 1.93216 A53 2.09973 0.00000 -0.00011 0.00001 -0.00010 2.09963 A54 2.25129 0.00000 0.00012 -0.00002 0.00010 2.25139 A55 1.99645 0.00000 -0.00002 -0.00000 -0.00002 1.99643 A56 2.07833 0.00000 -0.00004 0.00001 -0.00003 2.07830 A57 2.20839 -0.00000 0.00006 -0.00001 0.00005 2.20844 A58 2.11662 -0.00001 0.00002 -0.00000 0.00002 2.11664 A59 2.08747 0.00000 0.00000 0.00000 0.00001 2.08748 A60 2.07909 0.00000 -0.00002 -0.00000 -0.00002 2.07906 A61 2.10664 -0.00000 0.00001 -0.00000 0.00001 2.10665 A62 2.10138 -0.00000 0.00003 0.00000 0.00003 2.10141 A63 2.07515 0.00000 -0.00004 -0.00000 -0.00004 2.07511 A64 2.08710 -0.00000 0.00001 -0.00000 0.00000 2.08710 A65 2.10220 0.00000 0.00000 -0.00000 0.00000 2.10220 A66 2.09388 0.00000 -0.00001 0.00000 -0.00000 2.09388 A67 2.10004 0.00000 -0.00001 0.00001 -0.00001 2.10004 A68 2.09090 -0.00000 0.00000 -0.00001 -0.00000 2.09089 A69 2.09225 -0.00000 0.00001 -0.00000 0.00001 2.09225 A70 2.08726 -0.00000 0.00001 -0.00001 0.00000 2.08726 A71 2.09343 0.00000 -0.00000 0.00000 -0.00000 2.09343 A72 2.10249 0.00000 -0.00001 0.00000 -0.00000 2.10249 A73 2.10623 -0.00000 0.00001 0.00001 0.00001 2.10625 A74 2.07839 0.00000 0.00000 -0.00000 -0.00000 2.07838 A75 2.09856 0.00000 -0.00001 -0.00000 -0.00001 2.09855 A76 3.14172 -0.00000 -0.00008 0.00004 -0.00004 3.14168 A77 3.14160 0.00000 0.00002 0.00002 0.00004 3.14164 D1 0.00847 0.00000 0.00004 -0.00001 0.00004 0.00851 D2 3.13745 0.00000 -0.00003 0.00008 0.00005 3.13749 D3 -0.00876 -0.00000 0.00003 0.00002 0.00006 -0.00870 D4 3.13286 -0.00000 0.00043 0.00004 0.00046 3.13332 D5 -0.89878 0.00000 -0.00019 0.00032 0.00013 -0.89865 D6 1.64304 0.00000 -0.00013 0.00031 0.00019 1.64322 D7 2.86262 0.00000 -0.00021 0.00033 0.00012 2.86274 D8 -0.00674 0.00000 0.00004 -0.00000 0.00004 -0.00670 D9 3.13462 -0.00000 0.00001 -0.00001 -0.00001 3.13461 D10 0.00547 -0.00000 -0.00003 0.00002 -0.00001 0.00545 D11 -3.13151 -0.00000 -0.00003 -0.00003 -0.00006 -3.13157 D12 -0.00138 0.00000 0.00001 0.00002 0.00003 -0.00134 D13 3.13365 0.00000 -0.00004 -0.00003 -0.00007 3.13359 D14 0.00512 -0.00000 -0.00003 -0.00001 -0.00004 0.00508 D15 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00275 -0.00000 0.00001 -0.00003 -0.00001 -0.00276 D17 3.13446 0.00000 0.00001 0.00002 0.00003 3.13449 D18 -3.13691 -0.00000 0.00007 0.00003 0.00010 -3.13681 D19 0.00030 0.00000 0.00007 0.00007 0.00014 0.00044 D20 -0.82668 -0.00000 0.00037 -0.00039 -0.00002 -0.82670 D21 -2.98013 -0.00000 0.00035 -0.00039 -0.00004 -2.98017 D22 1.22610 0.00000 0.00035 -0.00039 -0.00003 1.22606 D23 2.30681 -0.00000 0.00030 -0.00045 -0.00014 2.30667 D24 0.15336 -0.00000 0.00029 -0.00045 -0.00016 0.15319 D25 -1.92360 0.00000 0.00029 -0.00045 -0.00016 -1.92376 D26 -0.00564 -0.00000 -0.00011 -0.00001 -0.00012 -0.00576 D27 -3.13537 -0.00000 -0.00004 -0.00009 -0.00013 -3.13550 D28 -0.00139 0.00000 0.00014 0.00003 0.00017 -0.00122 D29 -3.13802 0.00000 -0.00007 0.00003 -0.00004 -3.13807 D30 1.20861 0.00000 -0.00008 0.00001 -0.00008 1.20853 D31 -1.29040 -0.00000 -0.00014 -0.00001 -0.00015 -1.29056 D32 -2.59473 0.00000 -0.00003 -0.00002 -0.00004 -2.59478 D33 -2.96547 0.00000 -0.00009 0.00003 -0.00006 -2.96553 D34 0.81871 -0.00000 -0.00015 0.00001 -0.00014 0.81857 D35 -0.48562 0.00000 -0.00003 0.00000 -0.00003 -0.48565 D36 -0.86323 0.00000 -0.00010 0.00002 -0.00008 -0.86331 D37 2.92094 -0.00001 -0.00016 0.00000 -0.00016 2.92078 D38 1.61661 0.00000 -0.00005 0.00000 -0.00005 1.61657 D39 -0.03955 -0.00001 0.00001 -0.00005 -0.00004 -0.03960 D40 -2.56012 -0.00000 0.00038 -0.00016 0.00022 -2.55989 D41 2.45064 0.00000 0.00006 -0.00003 0.00003 2.45068 D42 -0.06992 0.00000 0.00043 -0.00014 0.00030 -0.06962 D43 0.07394 0.00000 -0.00004 0.00005 0.00001 0.07395 D44 2.67005 -0.00000 -0.00009 -0.00000 -0.00010 2.66995 D45 -2.39796 -0.00000 -0.00007 0.00005 -0.00002 -2.39799 D46 0.19815 -0.00001 -0.00012 -0.00001 -0.00013 0.19802 D47 -2.86903 -0.00000 0.00041 -0.00013 0.00029 -2.86874 D48 0.28776 -0.00000 0.00047 -0.00017 0.00030 0.28806 D49 -0.27978 -0.00000 0.00005 -0.00001 0.00004 -0.27974 D50 2.87701 -0.00000 0.00011 -0.00006 0.00005 2.87706 D51 2.30093 0.00001 0.00045 -0.00012 0.00032 2.30125 D52 -0.82547 0.00000 0.00051 -0.00017 0.00034 -0.82513 D53 0.05989 -0.00000 -0.00038 0.00012 -0.00025 0.05964 D54 3.06544 -0.00000 -0.00049 0.00018 -0.00031 3.06513 D55 -2.48670 0.00000 0.00002 0.00001 0.00002 -2.48668 D56 0.51886 0.00000 -0.00010 0.00006 -0.00004 0.51882 D57 1.22675 -0.00000 -0.00029 0.00009 -0.00021 1.22654 D58 -2.05088 0.00000 -0.00041 0.00014 -0.00026 -2.05115 D59 -0.20715 0.00000 -0.00014 0.00006 -0.00007 -0.20723 D60 -2.55880 0.00000 -0.00016 0.00005 -0.00011 -2.55891 D61 2.32166 0.00000 0.00022 -0.00004 0.00018 2.32184 D62 -0.02999 0.00000 0.00019 -0.00005 0.00014 -0.02985 D63 3.13380 -0.00000 -0.00002 0.00000 -0.00002 3.13378 D64 -0.21026 -0.00000 -0.00004 0.00001 -0.00003 -0.21029 D65 -0.02310 -0.00000 -0.00008 0.00005 -0.00003 -0.02314 D66 2.91603 0.00000 -0.00011 0.00006 -0.00004 2.91598 D67 -2.83438 -0.00000 -0.00001 -0.00002 -0.00003 -2.83441 D68 0.50651 -0.00000 0.00006 -0.00008 -0.00002 0.50649 D69 0.50556 -0.00000 0.00002 -0.00003 -0.00002 0.50554 D70 -2.43674 -0.00000 0.00009 -0.00010 -0.00001 -2.43675 D71 -0.26991 0.00000 -0.00005 0.00007 0.00002 -0.26989 D72 2.65744 0.00000 -0.00012 0.00014 0.00002 2.65746 D73 2.74849 -0.00000 -0.00003 -0.00003 -0.00006 2.74843 D74 -0.25157 -0.00000 0.00009 -0.00009 0.00000 -0.25156 D75 -0.10978 -0.00000 0.00099 -0.00051 0.00049 -0.10929 D76 3.01849 -0.00001 0.00091 -0.00042 0.00050 3.01899 D77 1.20981 0.00000 0.00102 -0.00048 0.00054 1.21036 D78 -1.94510 0.00000 0.00094 -0.00039 0.00055 -1.94454 D79 -2.72765 0.00000 0.00106 -0.00046 0.00059 -2.72705 D80 0.40063 -0.00000 0.00098 -0.00037 0.00060 0.40123 D81 0.00773 0.00000 -0.00010 -0.00004 -0.00014 0.00760 D82 -3.13925 0.00000 0.00012 -0.00003 0.00009 -3.13916 D83 -3.13388 -0.00000 -0.00054 -0.00005 -0.00059 -3.13447 D84 0.00231 -0.00000 -0.00031 -0.00005 -0.00036 0.00196 D85 -3.07096 -0.00000 -0.00440 -0.00020 -0.00461 -3.07556 D86 0.07199 -0.00000 -0.00439 -0.00020 -0.00459 0.06740 D87 0.07626 -0.00000 -0.00464 -0.00021 -0.00485 0.07141 D88 -3.06397 -0.00000 -0.00462 -0.00021 -0.00483 -3.06881 D89 -3.13603 -0.00000 -0.00025 0.00000 -0.00025 -3.13628 D90 0.01043 -0.00000 -0.00056 -0.00002 -0.00058 0.00985 D91 0.00421 -0.00000 -0.00027 -0.00000 -0.00027 0.00394 D92 -3.13251 -0.00000 -0.00058 -0.00002 -0.00060 -3.13311 D93 3.13701 0.00000 0.00020 -0.00000 0.00020 3.13721 D94 -0.00357 0.00000 0.00016 -0.00000 0.00016 -0.00341 D95 -0.00326 0.00000 0.00021 0.00000 0.00022 -0.00304 D96 3.13935 -0.00000 0.00018 0.00000 0.00018 3.13952 D97 -0.00214 0.00000 0.00014 0.00000 0.00014 -0.00201 D98 -3.14141 -0.00000 -0.00002 -0.00001 -0.00002 -3.14143 D99 3.13465 0.00000 0.00044 0.00002 0.00046 3.13511 D100 -0.00461 0.00000 0.00029 0.00001 0.00030 -0.00431 D101 -0.00092 -0.00000 0.00005 -0.00000 0.00005 -0.00087 D102 -3.14113 -0.00000 -0.00002 -0.00001 -0.00003 -3.14116 D103 3.13836 0.00000 0.00020 0.00001 0.00021 3.13857 D104 -0.00186 -0.00000 0.00013 0.00000 0.00013 -0.00172 D105 0.00186 0.00000 -0.00010 0.00000 -0.00010 0.00176 D106 -3.14082 0.00000 -0.00007 0.00000 -0.00007 -3.14090 D107 -3.14112 0.00000 -0.00003 0.00001 -0.00003 -3.14114 D108 -0.00061 0.00000 -0.00001 0.00001 0.00000 -0.00061 D109 0.00026 -0.00000 -0.00003 -0.00000 -0.00003 0.00022 D110 3.14083 0.00000 0.00001 -0.00000 0.00000 3.14083 D111 -3.14024 0.00000 -0.00006 -0.00000 -0.00006 -3.14030 D112 0.00033 0.00000 -0.00002 -0.00000 -0.00002 0.00031 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.014760 0.000006 NO RMS Displacement 0.002587 0.000004 NO Predicted change in Energy=-1.536139D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656717 5.297368 7.300795 2 9 0 -1.111919 7.913073 3.846454 3 9 0 3.886383 9.621219 3.886026 4 8 0 3.118772 5.624020 4.904549 5 1 0 3.259136 5.387642 3.966042 6 7 0 5.251009 7.462242 0.948357 7 7 0 4.346980 6.056849 2.456346 8 7 0 4.949885 7.091536 3.080388 9 7 0 2.055544 7.542568 8.479451 10 7 0 -0.395467 9.416999 15.443500 11 6 0 4.550783 6.325051 1.179199 12 6 0 5.480430 7.918653 2.168030 13 6 0 4.940670 7.175371 4.532911 14 6 0 3.542005 6.926958 5.063723 15 6 0 2.419711 8.003966 4.928796 16 6 0 1.064527 7.505452 4.598405 17 6 0 0.116633 8.354280 4.157406 18 6 0 0.342905 9.785882 4.256879 19 6 0 1.629895 10.177367 4.202639 20 6 0 2.656509 9.343070 4.366234 21 6 0 3.078178 7.577281 6.297292 22 6 0 2.300441 6.916561 7.366230 23 6 0 1.017286 5.519495 8.875464 24 6 0 1.326974 6.764044 9.352214 25 6 0 0.954025 7.318530 10.667451 26 6 0 0.282098 6.541342 11.620645 27 6 0 -0.068082 7.076128 12.849995 28 6 0 0.255634 8.406685 13.142532 29 6 0 0.929268 9.192990 12.201686 30 6 0 1.273821 8.647426 10.974081 31 6 0 -0.105060 8.966261 14.417063 32 1 0 4.181298 5.678538 0.396459 33 1 0 6.008865 8.822112 2.435847 34 1 0 0.836930 6.454553 4.727662 35 1 0 -0.489931 10.420938 4.553803 36 1 0 3.704737 8.372323 6.689280 37 1 0 0.457172 4.728824 9.352717 38 1 0 0.031326 5.507901 11.408149 39 1 0 -0.587657 6.471160 13.584340 40 1 0 1.177461 10.222340 12.434896 41 1 0 1.794957 9.247053 10.237518 42 1 0 5.326937 8.150326 4.819003 43 1 0 5.587214 6.393619 4.940540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.141958 0.000000 3 F 5.943715 5.282268 0.000000 4 O 2.826005 4.925249 4.195738 0.000000 5 H 3.700875 5.049577 4.280539 0.977942 0.000000 6 N 7.613087 7.006359 3.892721 4.855610 4.168687 7 N 5.593122 5.931067 3.867928 2.773001 1.977480 8 N 5.645869 6.165001 2.859962 2.972229 2.558568 9 N 2.566947 5.624478 5.363984 4.194187 5.144239 10 N 9.353420 11.716082 12.326848 11.739083 12.701334 11 C 6.848774 6.457729 4.316603 4.052202 3.211477 12 C 6.916444 6.802662 2.896761 4.281508 3.817461 13 C 4.687475 6.135899 2.740830 2.421594 2.518903 14 C 3.348785 4.910516 2.960509 1.379170 1.911651 15 C 3.678888 3.694880 2.419505 2.480609 2.911474 16 C 3.539666 2.338483 3.598170 2.802398 3.114692 17 C 4.647307 1.341899 3.986201 4.126183 4.325839 18 C 5.580169 2.406735 3.566635 5.044405 5.285216 19 C 5.780457 3.573715 2.345482 4.841736 5.064767 20 C 5.096954 4.064002 1.349281 3.786134 4.021035 21 C 2.868026 4.865827 3.262680 2.399294 3.203434 22 C 1.743689 5.002605 4.684251 2.898310 3.849411 23 C 1.713999 5.962690 7.067556 4.493922 5.398675 24 C 2.543263 6.130404 6.677817 4.928683 5.885454 25 C 3.989141 7.151755 7.738788 6.385024 7.345117 26 C 4.700867 8.016418 9.071981 7.348070 8.293776 27 C 6.077215 9.102408 10.122650 8.683016 9.635662 28 C 6.764375 9.409087 10.017003 9.154515 10.116502 29 C 6.302681 8.695662 8.836183 8.413067 9.366685 30 C 4.986234 7.552092 7.616711 7.027379 7.979992 31 C 8.197921 10.670555 11.281106 10.585442 11.547647 32 H 7.361295 6.701773 5.273403 4.631934 3.698233 33 H 7.418405 7.315854 2.691936 4.967386 4.658121 34 H 2.938052 2.588787 4.476080 2.434724 2.754169 35 H 6.197180 2.678917 4.498622 6.013002 6.303573 36 H 3.744821 5.611839 3.074243 3.328932 4.064837 37 H 2.443877 6.551368 8.098132 5.260389 6.107480 38 H 4.422282 8.016926 9.400170 7.200182 8.112840 39 H 6.774802 9.858011 11.135404 9.475971 10.415540 40 H 7.130500 9.183426 8.987925 9.034344 9.971417 41 H 4.923765 7.146686 6.697426 6.581748 7.508014 42 H 5.269647 6.516211 2.260347 3.356417 3.554682 43 H 4.713955 6.955871 3.797661 2.585881 2.716907 6 7 8 9 10 6 N 0.000000 7 N 2.250873 0.000000 8 N 2.184869 1.350370 0.000000 9 N 8.181371 6.613308 6.142518 0.000000 10 N 15.678423 14.228408 13.668472 7.617016 0.000000 11 C 1.355288 1.320823 2.088373 7.810394 15.410900 12 C 1.322326 2.198670 1.340894 7.190641 14.594839 13 C 3.609381 2.432218 1.454970 4.902445 12.350717 14 C 4.488147 2.864174 2.437792 3.775677 11.377336 15 C 4.914632 3.690345 3.263575 3.598980 10.976379 16 C 5.554399 4.178680 4.191861 4.005747 11.108631 17 C 6.120093 5.105647 5.110265 4.806072 11.347579 18 C 6.358860 5.760228 5.465153 5.078947 11.217030 19 C 5.574470 5.235529 4.669489 5.041276 11.447149 20 C 4.685171 4.159882 3.461557 4.530068 11.490250 21 C 5.774559 4.321393 3.753359 2.410146 9.955094 22 C 7.084681 5.388357 5.041687 1.300431 8.874819 23 C 9.194438 7.251254 7.177712 2.308166 7.766950 24 C 9.301093 7.561320 7.250416 1.377907 6.863581 25 C 10.627583 8.973641 8.577992 2.459854 5.388446 26 C 11.808296 10.037050 9.748176 3.743616 4.831431 27 C 13.041887 11.338415 10.982962 4.881497 3.509007 28 C 13.211497 11.681414 11.180892 5.072543 2.595982 29 C 12.178274 10.792951 10.187225 4.224621 3.509197 30 C 10.850706 9.418451 8.845599 2.838130 4.832647 31 C 14.572426 13.089847 12.553377 6.476909 1.158048 32 H 2.151853 2.100881 3.129019 8.563189 16.165900 33 H 2.153188 3.226292 2.128794 7.334244 14.510975 34 H 5.897684 4.199702 4.476121 4.092032 11.185888 35 H 7.396723 6.843998 6.545797 5.493193 10.936285 36 H 6.014765 4.867405 4.026774 2.571584 9.723137 37 H 10.054139 8.028337 8.069014 3.351797 7.733280 38 H 11.852080 9.952939 9.800599 4.100561 5.634471 39 H 13.954939 12.180089 11.890427 5.847591 3.488751 40 H 12.496100 11.268036 10.561247 4.857751 3.489180 41 H 10.070668 8.788450 8.113219 2.462513 5.650584 42 H 3.932063 3.305315 2.070262 4.946743 12.133850 43 H 4.146386 2.796930 2.086491 5.129977 12.459754 11 12 13 14 15 11 C 0.000000 12 C 2.093226 0.000000 13 C 3.481730 2.537020 0.000000 14 C 4.058258 3.622981 1.516487 0.000000 15 C 4.628143 4.122755 2.683007 1.561312 0.000000 16 C 5.023773 5.057436 3.890722 2.586324 1.481283 17 C 5.713946 5.737395 4.980177 3.819925 2.453963 18 C 6.257452 5.851837 5.294374 4.365625 2.817769 19 C 5.702027 4.905919 4.481327 3.868177 2.423796 20 C 4.780576 3.851701 3.153425 2.666119 1.471648 21 C 5.470971 4.789379 2.596815 1.469608 1.577472 22 C 6.610089 6.175581 3.881428 2.615936 2.671658 23 C 8.506881 8.406264 6.082156 4.783777 4.869864 24 C 8.796808 8.378354 6.037687 4.829498 4.722087 25 C 10.195617 9.648246 7.317541 6.184880 5.962400 26 C 11.282387 10.875273 8.505307 7.332729 7.175618 27 C 12.574002 12.066492 9.709343 8.583765 8.354364 28 C 12.880328 12.164554 9.878829 8.846298 8.503580 29 C 11.951388 11.091045 8.886633 7.931697 7.518652 30 C 10.586389 9.786379 7.556546 6.560259 6.186483 31 C 14.279143 13.503111 11.241136 10.244257 9.865480 32 H 1.080361 3.137566 4.464010 4.873459 5.390073 33 H 3.152852 1.080374 2.872364 4.072191 4.445918 34 H 5.138197 5.500673 4.171114 2.766502 2.224036 35 H 7.319361 6.899170 6.326576 5.359517 3.801104 36 H 5.938696 4.878587 2.758650 2.181283 2.210493 37 H 9.279655 9.328872 7.022669 5.722190 5.843731 38 H 11.212701 10.994738 8.611098 7.388527 7.342802 39 H 13.428047 13.009576 10.629519 9.479598 9.290436 40 H 12.379777 11.367984 9.267531 8.413370 7.925017 41 H 9.908876 8.970172 6.835928 5.933226 5.487996 42 H 4.145144 2.665500 1.087009 2.177729 2.912978 43 H 3.902125 3.166061 1.093306 2.117193 3.553369 16 17 18 19 20 16 C 0.000000 17 C 1.346660 0.000000 18 C 2.416142 1.452784 0.000000 19 C 2.759602 2.369737 1.346308 0.000000 20 C 2.442365 2.733548 2.358136 1.332948 0.000000 21 C 2.635558 3.735450 4.064839 3.639443 2.650434 22 C 3.087900 4.139155 4.661868 4.592472 3.874881 23 C 4.715876 5.577387 6.323620 6.626187 6.135139 24 C 4.818429 5.565950 6.005192 6.185520 5.768798 25 C 6.072929 6.644900 6.896139 7.100954 6.833926 26 C 7.131168 7.682060 8.047097 8.370427 8.131050 27 C 8.340016 8.787998 9.019608 9.342248 9.194380 28 C 8.629521 8.986354 8.992476 9.216594 9.146826 29 C 7.789478 8.128607 7.988448 8.089786 8.024973 30 C 6.480521 6.920410 6.876299 6.951255 6.786706 31 C 9.995396 10.280284 10.203029 10.431266 10.430120 32 H 5.541500 6.150270 6.819559 6.421536 5.613635 33 H 5.554883 6.156381 6.028940 4.912601 3.903343 34 H 1.083004 2.110209 3.400507 3.842367 3.432933 35 H 3.304298 2.190006 1.088611 2.162477 3.331226 36 H 3.477632 4.391492 4.383678 3.707632 2.727210 37 H 5.539136 6.344380 7.180143 7.588492 7.140963 38 H 7.171495 7.789893 8.338997 8.733769 8.437338 39 H 9.194917 9.638944 9.942578 10.328109 10.185576 40 H 8.294867 8.551716 8.232068 8.244803 8.250091 41 H 5.946956 6.370367 6.177930 6.108395 5.934935 42 H 4.316557 5.256099 5.275567 4.261094 2.959532 43 H 4.669895 5.863851 6.283122 5.524638 4.197395 21 22 23 24 25 21 C 0.000000 22 C 1.477854 0.000000 23 C 3.889567 2.424061 0.000000 24 C 3.613947 2.216987 1.368247 0.000000 25 C 4.865930 3.587824 2.540029 1.475261 0.000000 26 C 6.101583 4.723827 3.020048 2.507417 1.401458 27 C 7.286153 5.975538 4.404320 3.778631 2.422181 28 C 7.450636 6.306138 5.208057 4.267617 2.792464 29 C 6.487696 5.517598 4.956417 3.765294 2.422414 30 C 5.125746 4.131154 3.775442 2.486042 1.400806 31 C 8.831362 7.726704 6.621871 5.705539 4.230398 32 H 6.296183 7.324481 9.051507 9.462084 10.890277 33 H 5.004926 6.456950 8.791576 8.601853 9.776067 34 H 2.957609 3.052435 4.255716 4.660731 6.003438 35 H 4.884418 5.289289 6.706161 6.300696 7.006186 36 H 1.085506 2.132967 4.487808 3.915550 4.950024 37 H 4.931430 3.482810 1.080120 2.213296 2.946517 38 H 6.299723 4.844618 2.717857 2.735594 2.162958 39 H 8.231824 6.870545 5.065079 4.654298 3.406326 40 H 6.948327 6.154725 5.900167 4.635201 3.406743 41 H 4.467681 3.732425 4.044089 2.677331 2.147373 42 H 2.751479 4.143696 6.476823 6.202538 7.349735 43 H 3.088218 4.118290 6.093600 6.144080 7.424245 26 27 28 29 30 26 C 0.000000 27 C 1.385614 0.000000 28 C 2.407560 1.400269 0.000000 29 C 2.790641 2.428192 1.399017 0.000000 30 C 2.416020 2.790831 2.407663 1.386857 0.000000 31 C 3.721570 2.455539 1.437934 2.455430 3.722512 32 H 11.913460 13.232575 13.613082 12.739327 11.364586 33 H 11.061568 12.183277 12.161635 11.014149 9.764865 34 H 6.915821 8.196201 8.657873 7.960440 6.634555 35 H 8.098614 8.955028 8.853212 7.874776 6.890293 36 H 6.275771 7.339530 7.317237 6.226021 4.934020 37 H 2.908499 4.244606 5.284882 5.316792 4.318701 38 H 1.084455 2.132637 3.385461 3.875034 3.404237 39 H 2.148837 1.084069 2.156986 3.408981 3.874879 40 H 3.874845 3.409154 2.155717 1.084227 2.150260 41 H 3.394504 3.874128 3.393353 2.147161 1.083356 42 H 8.619836 9.734320 9.750127 8.656250 7.386464 43 H 8.531698 9.747188 9.987535 9.069574 7.751685 31 32 33 34 35 31 C 0.000000 32 H 15.025289 0.000000 33 H 13.451780 4.169071 0.000000 34 H 10.053881 5.526872 6.132427 0.000000 35 H 9.977381 7.848200 7.019710 4.186047 0.000000 36 H 8.636315 6.861719 4.858293 3.968640 5.133451 37 H 6.627185 9.746057 9.768285 4.951111 7.505114 38 H 4.586112 11.768972 11.279059 6.795150 8.449362 39 H 2.674295 14.046045 13.165484 8.970534 9.857023 40 H 2.674244 13.213370 11.193038 8.585665 8.057994 41 H 4.599729 10.736636 8.877143 6.250951 6.237254 42 H 11.058712 5.194335 2.568220 4.800433 6.249958 43 H 11.350108 4.810053 3.514094 4.755442 7.300723 36 37 38 39 40 36 H 0.000000 37 H 5.560185 0.000000 38 H 6.630731 2.238997 0.000000 39 H 8.341518 4.694042 2.459027 0.000000 40 H 6.543836 6.340139 4.959211 4.302117 0.000000 41 H 4.123397 4.794469 4.296747 4.958190 2.482128 42 H 2.485710 7.481701 8.856792 10.706688 8.917019 43 H 3.243005 6.968226 8.572185 10.623103 9.501073 41 42 43 41 H 0.000000 42 H 6.560336 0.000000 43 H 7.112051 1.780037 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3279085 0.0637871 0.0619251 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5303559556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.003788 -0.002699 0.001791 Rot= 1.000000 0.000054 -0.000021 -0.000147 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2646 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2136 1790. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408588 A.U. after 7 cycles NFock= 7 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 -0.000001441 -0.000001542 -0.000002504 2 9 0.000003424 0.000004692 0.000001533 3 9 0.000003852 0.000003317 -0.000001879 4 8 0.000002568 0.000007561 0.000004580 5 1 0.000001683 0.000001922 0.000000010 6 7 0.000004027 0.000006617 -0.000001923 7 7 -0.000001116 0.000002694 -0.000001258 8 7 0.000001994 0.000002076 0.000005226 9 7 0.000000290 0.000002652 0.000003664 10 7 -0.000000621 -0.000001735 0.000003786 11 6 0.000005987 0.000007483 0.000002211 12 6 -0.000004534 -0.000004504 -0.000014252 13 6 0.000002734 0.000003624 -0.000002364 14 6 -0.000009113 -0.000027842 0.000005284 15 6 0.000013755 0.000021092 -0.000001947 16 6 -0.000000920 -0.000000495 -0.000000641 17 6 -0.000003922 -0.000006740 0.000000415 18 6 0.000000937 0.000005725 -0.000002167 19 6 0.000002676 0.000010293 0.000004299 20 6 -0.000011166 -0.000015243 0.000005142 21 6 -0.000001757 0.000003203 -0.000010230 22 6 0.000000150 -0.000002210 0.000002500 23 6 -0.000001782 -0.000003662 -0.000002471 24 6 0.000001964 0.000000353 -0.000000746 25 6 -0.000001379 -0.000002938 -0.000000589 26 6 -0.000002079 -0.000005122 -0.000000980 27 6 -0.000002262 -0.000003679 0.000000985 28 6 -0.000000120 -0.000001038 0.000003366 29 6 0.000001229 -0.000000580 -0.000002997 30 6 0.000001074 0.000002074 0.000002928 31 6 -0.000000904 -0.000007315 -0.000005810 32 1 0.000000362 0.000002895 0.000001350 33 1 -0.000000134 0.000000262 0.000002786 34 1 0.000000237 0.000002393 -0.000001326 35 1 -0.000001879 -0.000001646 -0.000000568 36 1 -0.000001998 -0.000001258 0.000004174 37 1 0.000000231 0.000000246 0.000000160 38 1 0.000000764 -0.000000143 -0.000002175 39 1 -0.000000172 -0.000002085 -0.000000532 40 1 -0.000000735 -0.000002781 0.000001416 41 1 -0.000000118 -0.000001961 0.000000160 42 1 -0.000001193 0.000001109 0.000000864 43 1 -0.000000593 0.000002239 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027842 RMS 0.000005023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012310 RMS 0.000002558 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= -1.93D-08 DEPred=-1.54D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.72D-03 DXMaxT set to 3.37D-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 --- 0.00005 0.00160 0.00280 0.00809 0.01027 Eigenvalues --- 0.01373 0.01458 0.01575 0.01730 0.01790 Eigenvalues --- 0.01805 0.01864 0.01872 0.02004 0.02073 Eigenvalues --- 0.02096 0.02144 0.02148 0.02174 0.02182 Eigenvalues --- 0.02197 0.02206 0.02211 0.02229 0.02390 Eigenvalues --- 0.02416 0.02498 0.02521 0.02563 0.02587 Eigenvalues --- 0.02930 0.03245 0.04410 0.04821 0.05660 Eigenvalues --- 0.05793 0.05938 0.06459 0.06711 0.07010 Eigenvalues --- 0.08305 0.08598 0.09209 0.10750 0.12550 Eigenvalues --- 0.12955 0.15677 0.15845 0.15876 0.15976 Eigenvalues --- 0.15991 0.16001 0.16004 0.16059 0.16089 Eigenvalues --- 0.16644 0.17299 0.17782 0.20590 0.21014 Eigenvalues --- 0.22010 0.22458 0.22914 0.23001 0.23826 Eigenvalues --- 0.24030 0.24141 0.24343 0.24635 0.24898 Eigenvalues --- 0.25021 0.25266 0.26048 0.27189 0.27818 Eigenvalues --- 0.29736 0.30295 0.30998 0.31248 0.32692 Eigenvalues --- 0.33344 0.34160 0.34450 0.34579 0.34980 Eigenvalues --- 0.35082 0.35107 0.35245 0.35295 0.35400 Eigenvalues --- 0.35437 0.35468 0.35610 0.35668 0.35907 Eigenvalues --- 0.35992 0.36131 0.37438 0.39961 0.41919 Eigenvalues --- 0.42493 0.43209 0.45731 0.45895 0.46499 Eigenvalues --- 0.46743 0.47705 0.48250 0.48961 0.50410 Eigenvalues --- 0.50588 0.51517 0.52014 0.53136 0.53878 Eigenvalues --- 0.55079 0.56313 0.57410 0.58590 0.61570 Eigenvalues --- 0.64380 0.67453 1.29727 Eigenvalue 1 is 5.04D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.50028 0.49776 0.47738 0.47487 -0.06304 D75 D78 D77 D92 D80 1 -0.06290 -0.06240 -0.06225 0.06151 -0.06042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.99818385D-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: 2.83004 -1.83004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00485569 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00001728 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 3.29509 0.00000 -0.00003 0.00002 -0.00001 3.29508 R2 3.23899 0.00000 0.00000 -0.00001 -0.00000 3.23899 R3 2.53582 -0.00000 0.00002 -0.00001 0.00001 2.53583 R4 2.54977 0.00000 -0.00000 0.00001 0.00000 2.54978 R5 1.84804 -0.00000 -0.00000 0.00001 0.00001 1.84805 R6 2.60625 -0.00001 -0.00006 0.00002 -0.00005 2.60621 R7 2.56112 -0.00000 -0.00002 0.00000 -0.00001 2.56111 R8 2.49883 -0.00001 0.00000 -0.00000 -0.00000 2.49883 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00001 -0.00000 0.00001 2.49600 R11 2.53392 0.00001 0.00001 0.00000 0.00001 2.53393 R12 2.74949 0.00001 0.00001 0.00001 0.00002 2.74951 R13 2.45746 0.00000 -0.00002 0.00000 -0.00002 2.45744 R14 2.60387 -0.00000 0.00003 -0.00001 0.00002 2.60389 R15 2.18839 0.00000 0.00001 -0.00000 0.00000 2.18840 R16 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00001 0.00000 -0.00000 2.04161 R18 2.86575 0.00001 0.00001 0.00001 0.00002 2.86577 R19 2.05415 -0.00000 -0.00001 0.00000 -0.00000 2.05415 R20 2.06605 -0.00000 -0.00001 0.00001 -0.00001 2.06604 R21 2.95045 0.00000 0.00022 -0.00009 0.00012 2.95057 R22 2.77716 -0.00000 -0.00002 0.00002 -0.00000 2.77715 R23 2.79922 0.00000 0.00001 0.00001 0.00001 2.79923 R24 2.78101 -0.00001 0.00001 -0.00003 -0.00001 2.78100 R25 2.98099 0.00000 -0.00023 0.00011 -0.00011 2.98088 R26 2.54482 -0.00000 0.00001 -0.00001 -0.00000 2.54482 R27 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04658 R28 2.74536 0.00000 0.00001 0.00001 0.00002 2.74538 R29 2.54415 0.00000 -0.00003 0.00001 -0.00001 2.54414 R30 2.05718 -0.00000 -0.00001 0.00000 -0.00000 2.05717 R31 2.51891 0.00000 -0.00003 0.00002 -0.00001 2.51890 R32 2.79274 0.00000 0.00005 -0.00000 0.00005 2.79278 R33 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05131 R34 2.58561 0.00000 0.00002 -0.00000 0.00002 2.58563 R35 2.04113 -0.00000 -0.00001 0.00000 -0.00001 2.04112 R36 2.78784 -0.00000 0.00004 -0.00001 0.00003 2.78787 R37 2.64837 0.00000 0.00003 -0.00001 0.00002 2.64839 R38 2.64714 0.00000 0.00004 -0.00001 0.00003 2.64716 R39 2.61843 0.00000 -0.00004 0.00001 -0.00003 2.61840 R40 2.04932 -0.00000 -0.00002 0.00000 -0.00002 2.04930 R41 2.64612 0.00000 0.00003 -0.00001 0.00002 2.64614 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04860 R43 2.64376 0.00000 -0.00001 -0.00000 -0.00001 2.64375 R44 2.71730 -0.00000 -0.00003 0.00001 -0.00002 2.71728 R45 2.62078 -0.00000 -0.00001 0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04725 0.00000 -0.00002 0.00001 -0.00002 2.04723 A1 1.55370 -0.00000 0.00001 0.00000 0.00001 1.55371 A2 1.87032 -0.00000 -0.00000 0.00003 0.00003 1.87035 A3 1.79481 -0.00001 0.00002 -0.00002 0.00000 1.79481 A4 1.79504 -0.00000 -0.00001 0.00002 0.00001 1.79505 A5 1.91225 -0.00001 0.00001 -0.00003 -0.00002 1.91223 A6 2.09748 0.00000 -0.00000 0.00001 0.00001 2.09749 A7 2.27343 0.00000 -0.00001 0.00002 0.00001 2.27344 A8 1.94959 -0.00000 0.00002 0.00002 0.00004 1.94963 A9 1.99851 0.00001 -0.00000 -0.00000 -0.00001 1.99851 A10 2.15966 -0.00000 0.00004 -0.00001 0.00002 2.15968 A11 2.12501 -0.00000 -0.00003 0.00002 -0.00002 2.12499 A12 1.92414 0.00001 -0.00002 0.00003 0.00001 1.92415 A13 2.21698 -0.00000 0.00001 -0.00000 0.00000 2.21699 A14 2.14205 -0.00001 0.00001 -0.00003 -0.00002 2.14204 A15 1.92393 0.00001 0.00002 0.00003 0.00005 1.92399 A16 1.88828 -0.00000 -0.00000 -0.00000 -0.00000 1.88828 A17 1.90421 -0.00000 0.00001 -0.00001 -0.00000 1.90421 A18 1.96334 -0.00000 0.00002 -0.00004 -0.00001 1.96332 A19 1.87317 -0.00000 -0.00004 0.00002 -0.00002 1.87315 A20 1.91034 0.00000 -0.00002 -0.00000 -0.00002 1.91032 A21 1.97947 0.00000 0.00004 -0.00000 0.00004 1.97951 A22 2.00548 0.00001 0.00005 -0.00001 0.00005 2.00553 A23 2.00212 -0.00000 0.00003 0.00001 0.00004 2.00217 A24 2.11732 -0.00001 -0.00002 -0.00004 -0.00006 2.11726 A25 2.10879 -0.00000 -0.00004 -0.00000 -0.00005 2.10874 A26 2.03169 -0.00000 -0.00015 0.00008 -0.00007 2.03162 A27 2.14725 0.00000 -0.00011 0.00009 -0.00001 2.14724 A28 1.94784 -0.00000 -0.00001 -0.00000 -0.00001 1.94783 A29 2.07642 -0.00000 -0.00003 -0.00003 -0.00006 2.07636 A30 2.10666 0.00000 0.00030 -0.00014 0.00016 2.10682 A31 2.10004 0.00000 0.00003 -0.00002 0.00001 2.10004 A32 2.08542 0.00000 -0.00001 -0.00000 -0.00001 2.08541 A33 2.09763 -0.00000 -0.00002 0.00002 0.00000 2.09763 A34 2.10955 0.00000 -0.00001 0.00001 0.00000 2.10956 A35 2.07426 -0.00000 -0.00002 -0.00001 -0.00003 2.07423 A36 2.08183 0.00000 0.00002 0.00000 0.00003 2.08185 A37 2.01825 -0.00000 -0.00010 0.00005 -0.00005 2.01820 A38 2.06505 -0.00000 0.00004 -0.00004 0.00000 2.06505 A39 2.18058 0.00000 0.00006 -0.00002 0.00004 2.18063 A40 2.15232 -0.00000 0.00015 -0.00008 0.00007 2.15239 A41 2.06042 -0.00000 0.00003 -0.00000 0.00002 2.06044 A42 2.12859 -0.00001 0.00001 -0.00002 -0.00001 2.12858 A43 2.08578 0.00001 -0.00005 0.00003 -0.00002 2.08576 A44 2.18387 -0.00000 -0.00010 0.00008 -0.00002 2.18386 A45 2.03202 0.00000 -0.00001 0.00002 0.00000 2.03202 A46 2.12791 0.00001 -0.00006 -0.00000 -0.00007 2.12785 A47 1.93489 -0.00000 0.00009 -0.00003 0.00006 1.93495 A48 1.94982 -0.00000 0.00002 -0.00003 -0.00002 1.94981 A49 1.99283 0.00000 0.00000 -0.00002 -0.00002 1.99281 A50 2.19235 0.00000 -0.00005 0.00005 0.00000 2.19235 A51 2.09794 -0.00000 0.00005 -0.00004 0.00002 2.09795 A52 1.93216 0.00000 0.00001 0.00000 0.00001 1.93218 A53 2.09963 0.00000 -0.00019 0.00002 -0.00017 2.09946 A54 2.25139 -0.00000 0.00018 -0.00002 0.00016 2.25155 A55 1.99643 0.00000 -0.00003 -0.00001 -0.00004 1.99639 A56 2.07830 0.00000 -0.00005 -0.00000 -0.00006 2.07825 A57 2.20844 -0.00000 0.00009 0.00001 0.00010 2.20854 A58 2.11664 -0.00000 0.00003 0.00001 0.00004 2.11669 A59 2.08748 0.00000 0.00001 -0.00001 0.00000 2.08748 A60 2.07906 0.00000 -0.00004 -0.00000 -0.00005 2.07902 A61 2.10665 -0.00000 0.00002 0.00000 0.00003 2.10668 A62 2.10141 -0.00000 0.00006 -0.00000 0.00005 2.10147 A63 2.07511 0.00000 -0.00008 0.00000 -0.00008 2.07503 A64 2.08710 -0.00000 0.00001 0.00000 0.00001 2.08711 A65 2.10220 0.00000 0.00000 0.00000 0.00001 2.10221 A66 2.09388 -0.00000 -0.00001 -0.00001 -0.00002 2.09386 A67 2.10004 0.00000 -0.00001 -0.00001 -0.00002 2.10002 A68 2.09089 -0.00000 -0.00001 0.00000 -0.00000 2.09089 A69 2.09225 0.00000 0.00002 0.00001 0.00002 2.09228 A70 2.08726 -0.00000 0.00000 0.00000 0.00001 2.08727 A71 2.09343 -0.00000 -0.00000 -0.00001 -0.00001 2.09342 A72 2.10249 0.00000 -0.00000 0.00000 0.00000 2.10249 A73 2.10625 -0.00000 0.00002 0.00000 0.00003 2.10627 A74 2.07838 -0.00000 -0.00001 -0.00001 -0.00002 2.07837 A75 2.09855 0.00000 -0.00002 0.00001 -0.00001 2.09854 A76 3.14168 0.00000 -0.00007 0.00004 -0.00003 3.14165 A77 3.14164 0.00000 0.00007 -0.00002 0.00005 3.14169 D1 0.00851 -0.00000 0.00007 -0.00003 0.00004 0.00855 D2 3.13749 -0.00000 0.00008 -0.00008 0.00000 3.13750 D3 -0.00870 -0.00000 0.00011 -0.00002 0.00009 -0.00861 D4 3.13332 0.00000 0.00085 0.00006 0.00091 3.13423 D5 -0.89865 0.00000 0.00024 0.00003 0.00028 -0.89838 D6 1.64322 -0.00000 0.00034 -0.00005 0.00029 1.64352 D7 2.86274 0.00000 0.00021 0.00003 0.00024 2.86297 D8 -0.00670 0.00000 0.00007 -0.00005 0.00002 -0.00668 D9 3.13461 -0.00000 -0.00001 -0.00000 -0.00001 3.13460 D10 0.00545 0.00000 -0.00002 0.00003 0.00001 0.00546 D11 -3.13157 -0.00000 -0.00011 0.00005 -0.00006 -3.13163 D12 -0.00134 0.00000 0.00006 -0.00002 0.00004 -0.00130 D13 3.13359 0.00000 -0.00012 0.00005 -0.00007 3.13352 D14 0.00508 -0.00000 -0.00008 0.00004 -0.00004 0.00504 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00276 -0.00000 -0.00002 -0.00001 -0.00003 -0.00280 D17 3.13449 0.00000 0.00006 -0.00003 0.00003 3.13452 D18 -3.13681 -0.00000 0.00018 -0.00009 0.00009 -3.13672 D19 0.00044 -0.00000 0.00026 -0.00010 0.00016 0.00060 D20 -0.82670 -0.00000 -0.00004 -0.00011 -0.00015 -0.82685 D21 -2.98017 -0.00000 -0.00008 -0.00008 -0.00016 -2.98033 D22 1.22606 0.00000 -0.00006 -0.00007 -0.00014 1.22593 D23 2.30667 -0.00000 -0.00026 -0.00002 -0.00028 2.30638 D24 0.15319 0.00000 -0.00030 0.00000 -0.00030 0.15290 D25 -1.92376 0.00000 -0.00028 0.00001 -0.00027 -1.92403 D26 -0.00576 0.00000 -0.00022 0.00007 -0.00015 -0.00591 D27 -3.13550 0.00000 -0.00024 0.00012 -0.00012 -3.13561 D28 -0.00122 -0.00000 0.00031 -0.00008 0.00022 -0.00100 D29 -3.13807 -0.00000 -0.00008 -0.00008 -0.00016 -3.13823 D30 1.20853 0.00000 -0.00014 -0.00004 -0.00018 1.20835 D31 -1.29056 -0.00000 -0.00028 0.00004 -0.00024 -1.29080 D32 -2.59478 0.00000 -0.00008 -0.00002 -0.00010 -2.59488 D33 -2.96553 0.00000 -0.00011 -0.00005 -0.00016 -2.96569 D34 0.81857 -0.00000 -0.00025 0.00003 -0.00022 0.81835 D35 -0.48565 0.00000 -0.00005 -0.00003 -0.00008 -0.48573 D36 -0.86331 -0.00000 -0.00015 -0.00006 -0.00020 -0.86352 D37 2.92078 -0.00000 -0.00029 0.00002 -0.00026 2.92052 D38 1.61657 0.00000 -0.00008 -0.00004 -0.00012 1.61645 D39 -0.03960 -0.00000 -0.00008 0.00012 0.00004 -0.03955 D40 -2.55989 -0.00000 0.00041 -0.00018 0.00022 -2.55967 D41 2.45068 0.00000 0.00006 0.00004 0.00010 2.45078 D42 -0.06962 0.00000 0.00054 -0.00026 0.00028 -0.06934 D43 0.07395 0.00000 0.00002 -0.00008 -0.00005 0.07390 D44 2.66995 -0.00000 -0.00017 0.00006 -0.00012 2.66983 D45 -2.39799 -0.00000 -0.00004 -0.00009 -0.00013 -2.39812 D46 0.19802 -0.00000 -0.00024 0.00004 -0.00020 0.19782 D47 -2.86874 -0.00000 0.00053 -0.00037 0.00015 -2.86859 D48 0.28806 -0.00000 0.00055 -0.00036 0.00019 0.28826 D49 -0.27974 0.00000 0.00007 -0.00007 -0.00000 -0.27974 D50 2.87706 0.00000 0.00009 -0.00006 0.00004 2.87710 D51 2.30125 0.00000 0.00059 -0.00040 0.00020 2.30145 D52 -0.82513 0.00000 0.00062 -0.00038 0.00024 -0.82489 D53 0.05964 -0.00000 -0.00046 0.00039 -0.00008 0.05956 D54 3.06513 0.00000 -0.00057 0.00041 -0.00016 3.06497 D55 -2.48668 0.00000 0.00004 0.00007 0.00011 -2.48657 D56 0.51882 0.00000 -0.00007 0.00010 0.00003 0.51884 D57 1.22654 0.00000 -0.00038 0.00036 -0.00001 1.22653 D58 -2.05115 0.00000 -0.00048 0.00039 -0.00009 -2.05124 D59 -0.20723 -0.00000 -0.00013 0.00005 -0.00009 -0.20731 D60 -2.55891 0.00000 -0.00020 0.00014 -0.00006 -2.55897 D61 2.32184 -0.00000 0.00033 -0.00026 0.00006 2.32190 D62 -0.02985 0.00000 0.00026 -0.00017 0.00009 -0.02975 D63 3.13378 0.00000 -0.00004 0.00005 0.00001 3.13379 D64 -0.21029 -0.00000 -0.00006 0.00006 0.00001 -0.21028 D65 -0.02314 0.00000 -0.00006 0.00003 -0.00003 -0.02316 D66 2.91598 0.00000 -0.00008 0.00005 -0.00003 2.91596 D67 -2.83441 -0.00000 -0.00005 -0.00003 -0.00007 -2.83448 D68 0.50649 -0.00000 -0.00004 -0.00001 -0.00005 0.50644 D69 0.50554 -0.00000 -0.00003 -0.00005 -0.00008 0.50547 D70 -2.43675 -0.00000 -0.00002 -0.00003 -0.00005 -2.43679 D71 -0.26989 0.00000 0.00004 0.00007 0.00011 -0.26977 D72 2.65746 0.00000 0.00003 0.00005 0.00008 2.65753 D73 2.74843 -0.00000 -0.00011 -0.00007 -0.00017 2.74826 D74 -0.25156 -0.00000 0.00001 -0.00010 -0.00009 -0.25165 D75 -0.10929 -0.00000 0.00089 -0.00013 0.00076 -0.10853 D76 3.01899 -0.00000 0.00091 -0.00018 0.00073 3.01972 D77 1.21036 0.00000 0.00100 -0.00018 0.00081 1.21117 D78 -1.94454 -0.00000 0.00102 -0.00024 0.00078 -1.94376 D79 -2.72705 -0.00000 0.00109 -0.00027 0.00082 -2.72623 D80 0.40123 -0.00000 0.00111 -0.00032 0.00078 0.40202 D81 0.00760 0.00000 -0.00026 0.00006 -0.00019 0.00740 D82 -3.13916 0.00000 0.00017 0.00005 0.00022 -3.13894 D83 -3.13447 -0.00000 -0.00108 -0.00003 -0.00111 -3.13558 D84 0.00196 -0.00000 -0.00066 -0.00003 -0.00069 0.00127 D85 -3.07556 -0.00000 -0.00843 -0.00014 -0.00857 -3.08413 D86 0.06740 -0.00000 -0.00840 -0.00016 -0.00856 0.05885 D87 0.07141 -0.00000 -0.00887 -0.00013 -0.00900 0.06241 D88 -3.06881 -0.00000 -0.00884 -0.00015 -0.00899 -3.07780 D89 -3.13628 -0.00000 -0.00046 -0.00002 -0.00048 -3.13677 D90 0.00985 -0.00000 -0.00106 -0.00001 -0.00107 0.00877 D91 0.00394 -0.00000 -0.00049 -0.00001 -0.00050 0.00344 D92 -3.13311 0.00000 -0.00109 0.00000 -0.00109 -3.13420 D93 3.13721 0.00000 0.00037 0.00002 0.00038 3.13759 D94 -0.00341 0.00000 0.00030 0.00001 0.00031 -0.00310 D95 -0.00304 -0.00000 0.00039 0.00000 0.00040 -0.00264 D96 3.13952 -0.00000 0.00033 -0.00000 0.00032 3.13985 D97 -0.00201 -0.00000 0.00025 -0.00000 0.00025 -0.00175 D98 -3.14143 0.00000 -0.00004 0.00001 -0.00003 -3.14146 D99 3.13511 -0.00000 0.00084 -0.00001 0.00083 3.13595 D100 -0.00431 -0.00000 0.00055 0.00001 0.00055 -0.00376 D101 -0.00087 0.00000 0.00009 0.00001 0.00010 -0.00077 D102 -3.14116 0.00000 -0.00005 0.00001 -0.00004 -3.14120 D103 3.13857 -0.00000 0.00038 -0.00000 0.00038 3.13895 D104 -0.00172 -0.00000 0.00025 -0.00000 0.00024 -0.00148 D105 0.00176 -0.00000 -0.00018 -0.00001 -0.00020 0.00156 D106 -3.14090 0.00000 -0.00014 0.00000 -0.00013 -3.14103 D107 -3.14114 -0.00000 -0.00005 -0.00001 -0.00006 -3.14120 D108 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D109 0.00022 0.00000 -0.00006 0.00001 -0.00005 0.00017 D110 3.14083 0.00000 0.00001 0.00001 0.00002 3.14086 D111 -3.14030 -0.00000 -0.00011 -0.00001 -0.00012 -3.14042 D112 0.00031 0.00000 -0.00004 -0.00000 -0.00004 0.00026 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.027896 0.000006 NO RMS Displacement 0.004856 0.000004 NO Predicted change in Energy=-1.406649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.660137 5.296408 7.302039 2 9 0 -1.112660 7.908941 3.847590 3 9 0 3.884002 9.621788 3.885034 4 8 0 3.120523 5.624203 4.904951 5 1 0 3.261078 5.387661 3.966511 6 7 0 5.249969 7.463362 0.947765 7 7 0 4.348094 6.057312 2.456422 8 7 0 4.949872 7.092934 3.080003 9 7 0 2.055615 7.542867 8.479366 10 7 0 -0.395559 9.417673 15.443184 11 6 0 4.551248 6.325362 1.179134 12 6 0 5.479123 7.920439 2.167239 13 6 0 4.940836 7.177255 4.532508 14 6 0 3.542550 6.927553 5.063744 15 6 0 2.419194 8.003562 4.928942 16 6 0 1.064382 7.503653 4.599098 17 6 0 0.115569 8.351420 4.158035 18 6 0 0.340490 9.783287 4.256884 19 6 0 1.627107 10.175915 4.202220 20 6 0 2.654567 9.342669 4.365810 21 6 0 3.078434 7.577752 6.297269 22 6 0 2.301517 6.916561 7.366544 23 6 0 1.020198 5.518571 8.876494 24 6 0 1.327929 6.763905 9.352492 25 6 0 0.954271 7.318691 10.667420 26 6 0 0.274227 6.544380 11.617210 27 6 0 -0.075985 7.079295 12.846480 28 6 0 0.255611 8.407190 13.142319 29 6 0 0.937006 9.190723 12.204762 30 6 0 1.281623 8.645020 10.977239 31 6 0 -0.105134 8.966882 14.416772 32 1 0 4.182364 5.678133 0.396705 33 1 0 6.006524 8.824619 2.434649 34 1 0 0.837805 6.452596 4.728846 35 1 0 -0.492886 10.417661 4.553742 36 1 0 3.704411 8.373397 6.688966 37 1 0 0.461914 4.726977 9.354350 38 1 0 0.016564 5.513223 11.401941 39 1 0 -0.601876 6.476552 13.578157 40 1 0 1.191170 10.218047 12.440461 41 1 0 1.808748 9.242520 10.243227 42 1 0 5.326140 8.152709 4.818192 43 1 0 5.588288 6.396335 4.940282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142661 0.000000 3 F 5.943939 5.282223 0.000000 4 O 2.825988 4.925229 4.195690 0.000000 5 H 3.700958 5.049810 4.280479 0.977945 0.000000 6 N 7.613106 7.006466 3.892584 4.855550 4.168578 7 N 5.593218 5.931587 3.868048 2.773050 1.977474 8 N 5.645835 6.165173 2.859940 2.972226 2.558491 9 N 2.566920 5.623640 5.364028 4.194251 5.144308 10 N 9.353552 11.715302 12.326684 11.739148 12.701417 11 C 6.848885 6.458192 4.316658 4.052198 3.211431 12 C 6.916383 6.802596 2.896518 4.281443 3.817337 13 C 4.687310 6.135902 2.740778 2.421616 2.518846 14 C 3.348743 4.910512 2.960549 1.379146 1.911652 15 C 3.679190 3.694897 2.419518 2.480683 2.911697 16 C 3.540162 2.338490 3.598144 2.802426 3.114974 17 C 4.647962 1.341906 3.986158 4.126178 4.326058 18 C 5.580907 2.406728 3.566628 5.044458 5.285421 19 C 5.780965 3.573689 2.345473 4.841715 5.064859 20 C 5.097309 4.064003 1.349283 3.786129 4.021117 21 C 2.868041 4.865787 3.262806 2.399307 3.203480 22 C 1.743681 5.002446 4.684381 2.898345 3.849483 23 C 1.713998 5.962620 7.067704 4.493960 5.398761 24 C 2.543279 6.129562 6.677882 4.928786 5.885567 25 C 3.989194 7.150572 7.738756 6.385138 7.345231 26 C 4.700944 8.009524 9.071244 7.348642 8.294122 27 C 6.077304 9.096319 10.121921 8.683481 9.635946 28 C 6.764505 9.408104 10.016876 9.154615 10.116612 29 C 6.302801 8.699794 8.836768 8.412791 9.366609 30 C 4.986338 7.556872 7.617469 7.027060 7.979908 31 C 8.198048 10.669675 11.280940 10.585514 11.547734 32 H 7.361452 6.702417 5.273506 4.631921 3.698196 33 H 7.418277 7.315576 2.691504 4.967299 4.657977 34 H 2.938422 2.588797 4.476060 2.434758 2.754540 35 H 6.198054 2.678889 4.498636 6.013094 6.303807 36 H 3.744700 5.611891 3.074536 3.328919 4.064840 37 H 2.443762 6.551992 8.098351 5.260263 6.107425 38 H 4.422391 8.005176 9.399005 7.201233 8.113462 39 H 6.774887 9.848684 11.134282 9.476669 10.415941 40 H 7.130627 9.191139 8.989005 9.033810 9.971208 41 H 4.923867 7.156622 6.699041 6.581046 7.507753 42 H 5.269491 6.516107 2.260253 3.356429 3.554621 43 H 4.713608 6.955908 3.797590 2.585982 2.716902 6 7 8 9 10 6 N 0.000000 7 N 2.250866 0.000000 8 N 2.184882 1.350371 0.000000 9 N 8.181395 6.613485 6.142661 0.000000 10 N 15.678280 14.228501 13.668441 7.616949 0.000000 11 C 1.355281 1.320828 2.088389 7.810498 15.410918 12 C 1.322326 2.198657 1.340898 7.190682 14.594667 13 C 3.609404 2.432230 1.454978 4.902638 12.350685 14 C 4.488168 2.864323 2.437855 3.775719 11.377265 15 C 4.914761 3.690786 3.263764 3.598602 10.975965 16 C 5.554547 4.179202 4.192061 4.005066 11.108064 17 C 6.120175 5.106142 5.110424 4.805355 11.346926 18 C 6.358876 5.760681 5.465296 5.078434 11.216449 19 C 5.574455 5.235883 4.669573 5.040886 11.446631 20 C 4.685183 4.160212 3.461652 4.529831 11.489869 21 C 5.774585 4.321559 3.753415 2.410171 9.954984 22 C 7.084707 5.388514 5.041759 1.300422 8.874789 23 C 9.194450 7.251377 7.177762 2.308153 7.767160 24 C 9.301132 7.561511 7.250576 1.377918 6.863630 25 C 10.627588 8.973829 8.578152 2.459837 5.388477 26 C 11.808453 10.037612 9.749178 3.743846 4.831408 27 C 13.041959 11.338881 10.983783 4.881629 3.508990 28 C 13.211418 11.681556 11.180947 5.072495 2.595973 29 C 12.178070 10.792771 10.186512 4.224369 3.509218 30 C 10.850550 9.418269 8.844850 2.837812 4.832659 31 C 14.572297 13.089950 12.553370 6.476840 1.158050 32 H 2.151858 2.100875 3.129028 8.563276 16.165953 33 H 2.153188 3.226275 2.128785 7.334246 14.510698 34 H 5.897915 4.200273 4.476362 4.091229 11.185254 35 H 7.396710 6.844449 6.545940 5.492706 10.935693 36 H 6.014840 4.867546 4.026832 2.571738 9.722993 37 H 10.054051 8.028300 8.068888 3.351823 7.733807 38 H 11.852483 9.953919 9.802432 4.101053 5.634378 39 H 13.955094 12.180761 11.891723 5.847816 3.488708 40 H 12.495767 11.267605 10.559941 4.857379 3.489219 41 H 10.070403 8.787955 8.111668 2.461904 5.650592 42 H 3.932074 3.305332 2.070266 4.946962 12.133772 43 H 4.146468 2.796887 2.086496 5.130246 12.459769 11 12 13 14 15 11 C 0.000000 12 C 2.093220 0.000000 13 C 3.481754 2.537040 0.000000 14 C 4.058361 3.622965 1.516498 0.000000 15 C 4.628506 4.122752 2.683025 1.561376 0.000000 16 C 5.024218 5.057429 3.890741 2.586330 1.481290 17 C 5.714369 5.737310 4.980170 3.819935 2.453974 18 C 6.257817 5.851698 5.294389 4.365710 2.817817 19 C 5.702317 4.905747 4.481278 3.868204 2.423767 20 C 4.780842 3.851567 3.153384 2.666160 1.471640 21 C 5.471102 4.789351 2.596790 1.469607 1.577412 22 C 6.610208 6.175575 3.881460 2.615946 2.671577 23 C 8.506972 8.406253 6.082175 4.783780 4.869860 24 C 8.796924 8.378415 6.037897 4.829564 4.721800 25 C 10.195711 9.648288 7.317777 6.184930 5.961977 26 C 11.282477 10.875956 8.507101 7.333258 7.173772 27 C 12.574047 12.067018 9.710830 8.584160 8.352699 28 C 12.880384 12.164472 9.878913 8.846280 8.503151 29 C 11.951464 11.090370 8.885279 7.931263 7.519560 30 C 10.586506 9.785710 7.555047 6.559795 6.187684 31 C 14.279166 13.502963 11.241141 10.244198 9.865046 32 H 1.080359 3.137564 4.464024 4.873568 5.390507 33 H 3.152845 1.080371 2.872370 4.072121 4.445737 34 H 5.138706 5.500748 4.171156 2.766475 2.224034 35 H 7.319712 6.899014 6.326611 5.359635 3.801165 36 H 5.938840 4.878605 2.758589 2.181286 2.210486 37 H 9.279636 9.328727 7.022447 5.722076 5.843902 38 H 11.212882 10.996088 8.614324 7.389564 7.339900 39 H 13.428079 13.010472 10.631858 9.480237 9.288031 40 H 12.379847 11.366822 9.265103 8.412627 7.926847 41 H 9.909031 8.968898 6.832833 5.932300 5.490836 42 H 4.145165 2.665503 1.087007 2.177728 2.912877 43 H 3.902143 3.166161 1.093303 2.117187 3.553374 16 17 18 19 20 16 C 0.000000 17 C 1.346660 0.000000 18 C 2.416167 1.452792 0.000000 19 C 2.759557 2.369700 1.346301 0.000000 20 C 2.442353 2.733542 2.358169 1.332942 0.000000 21 C 2.635466 3.735432 4.064960 3.639510 2.650496 22 C 3.087707 4.139048 4.661945 4.592512 3.874925 23 C 4.715784 5.577387 6.323813 6.626313 6.135239 24 C 4.817824 5.565285 6.004742 6.185193 5.768621 25 C 6.072138 6.643948 6.895356 7.100369 6.833577 26 C 7.127302 7.676578 8.041723 8.366624 8.128913 27 C 8.336655 8.783169 9.014776 9.338779 9.192417 28 C 8.628854 8.985549 8.991763 9.216006 9.146432 29 C 7.791569 8.131974 7.992229 8.092435 8.026348 30 C 6.483101 6.924408 6.880738 6.954415 6.788423 31 C 9.994775 10.279552 10.202373 10.430699 10.429717 32 H 5.542061 6.150845 6.820064 6.421941 5.613981 33 H 5.554688 6.156081 6.028560 4.912190 3.902996 34 H 1.083002 2.110210 3.400526 3.842322 3.432920 35 H 3.304328 2.190012 1.088609 2.162493 3.331273 36 H 3.477608 4.391570 4.383923 3.707853 2.727401 37 H 5.539433 6.344938 7.180890 7.589008 7.141279 38 H 7.165083 7.780703 8.330080 8.727573 8.433911 39 H 9.189931 9.631643 9.935224 10.322879 10.182650 40 H 8.298854 8.558025 8.239151 8.249874 8.252745 41 H 5.952640 6.378908 6.187448 6.115389 5.938810 42 H 4.316464 5.255982 5.275468 4.260943 2.959385 43 H 4.669934 5.863866 6.283141 5.524574 4.197335 21 22 23 24 25 21 C 0.000000 22 C 1.477878 0.000000 23 C 3.889597 2.424067 0.000000 24 C 3.614001 2.217017 1.368257 0.000000 25 C 4.865944 3.587835 2.540117 1.475278 0.000000 26 C 6.101902 4.724043 3.019979 2.507474 1.401470 27 C 7.286356 5.975675 4.404345 3.778677 2.422197 28 C 7.450572 6.306131 5.208260 4.267675 2.792505 29 C 6.487362 5.517432 4.956711 3.765330 2.422441 30 C 5.125399 4.130965 3.775732 2.486070 1.400819 31 C 8.831258 7.726674 6.622077 5.705586 4.230427 32 H 6.296337 7.324612 9.051606 9.462178 10.890344 33 H 5.004820 6.456884 8.791517 8.601880 9.776073 34 H 2.957422 3.052076 4.255427 4.659961 6.002529 35 H 4.884598 5.289446 6.706466 6.300261 7.005350 36 H 1.085507 2.132978 4.487796 3.915674 4.950129 37 H 4.931414 3.482785 1.080115 2.213382 2.946786 38 H 6.300398 4.845080 2.717571 2.735713 2.162991 39 H 8.232172 6.870766 5.065025 4.654349 3.406344 40 H 6.947787 6.154455 5.900522 4.635230 3.406767 41 H 4.467006 3.732052 4.044448 2.677336 2.147367 42 H 2.751441 4.143731 6.476854 6.202769 7.349986 43 H 3.088126 4.118282 6.093577 6.144377 7.424619 26 27 28 29 30 26 C 0.000000 27 C 1.385600 0.000000 28 C 2.407565 1.400280 0.000000 29 C 2.790632 2.428185 1.399013 0.000000 30 C 2.416008 2.790816 2.407662 1.386854 0.000000 31 C 3.721556 2.455536 1.437923 2.455433 3.722509 32 H 11.913171 13.232297 13.613149 12.739734 11.365052 33 H 11.062465 12.183977 12.161474 11.013135 9.763851 34 H 6.911990 8.192908 8.657132 7.962192 6.636725 35 H 8.092178 8.949189 8.852451 7.879598 6.895829 36 H 6.276866 7.340373 7.317181 6.224994 4.932846 37 H 2.908386 4.244726 5.285379 5.317479 4.319346 38 H 1.084443 2.132566 3.385425 3.875015 3.404247 39 H 2.148830 1.084072 2.156989 3.408973 3.874867 40 H 3.874837 3.409150 2.155709 1.084227 2.150259 41 H 3.394487 3.874104 3.393339 2.147145 1.083347 42 H 8.621786 9.735943 9.750186 8.654674 7.384738 43 H 8.534783 9.749789 9.987713 9.067287 7.749116 31 32 33 34 35 31 C 0.000000 32 H 15.025338 0.000000 33 H 13.451538 4.169070 0.000000 34 H 10.053193 5.527505 6.132332 0.000000 35 H 9.976696 7.848697 7.019307 4.186065 0.000000 36 H 8.636194 6.861883 4.858245 3.968499 5.133761 37 H 6.627703 9.746068 9.768093 4.951197 7.506088 38 H 4.586042 11.768445 11.280838 6.788745 8.438654 39 H 2.674280 14.045536 13.166705 8.965688 9.848059 40 H 2.674252 13.214012 11.191316 8.589092 8.066983 41 H 4.599717 10.737453 8.875239 6.255782 6.248897 42 H 11.058678 5.194352 2.568202 4.800367 6.249880 43 H 11.350182 4.810044 3.514212 4.755519 7.300764 36 37 38 39 40 36 H 0.000000 37 H 5.560075 0.000000 38 H 6.632718 2.238113 0.000000 39 H 8.342846 4.693953 2.458939 0.000000 40 H 6.542080 6.340958 4.959193 4.302110 0.000000 41 H 4.120884 4.795225 4.296766 4.958169 2.482115 42 H 2.485660 7.481515 8.860262 10.709242 8.914179 43 H 3.242786 6.967816 8.577706 10.627203 9.496990 41 42 43 41 H 0.000000 42 H 6.556733 0.000000 43 H 7.106822 1.780022 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3279012 0.0637845 0.0619307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5212876833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.006636 -0.004866 0.003243 Rot= 1.000000 0.000098 -0.000041 -0.000263 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 912 275. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2473 2398. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408590 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003606 -0.000002586 -0.000006002 2 9 0.000006232 0.000003734 0.000001643 3 9 0.000003265 0.000004395 -0.000001587 4 8 0.000003663 -0.000000500 -0.000000819 5 1 -0.000000147 0.000002311 0.000001361 6 7 0.000009209 0.000009724 -0.000000191 7 7 -0.000001247 -0.000004980 0.000001259 8 7 -0.000007351 0.000004936 0.000001497 9 7 0.000000668 0.000000359 0.000003864 10 7 -0.000000208 -0.000001831 -0.000000219 11 6 -0.000002141 0.000005487 0.000013303 12 6 0.000002064 -0.000004170 -0.000011169 13 6 0.000003747 -0.000001258 -0.000001687 14 6 -0.000010391 -0.000001765 0.000001964 15 6 0.000010649 0.000000376 -0.000015340 16 6 -0.000001695 0.000004726 0.000001237 17 6 -0.000009329 -0.000004893 -0.000001278 18 6 0.000006039 -0.000003491 0.000001754 19 6 0.000002649 0.000016647 -0.000002173 20 6 -0.000010663 -0.000009855 0.000008817 21 6 -0.000000468 -0.000000586 0.000003376 22 6 0.000004986 -0.000000580 0.000003183 23 6 0.000003780 -0.000002265 -0.000003934 24 6 -0.000001943 0.000003032 -0.000001557 25 6 -0.000001955 -0.000000173 0.000001002 26 6 0.000000845 -0.000003584 -0.000006900 27 6 -0.000001754 0.000003967 0.000004537 28 6 -0.000000258 -0.000005580 -0.000001140 29 6 -0.000000488 -0.000000741 -0.000000417 30 6 0.000000410 -0.000005828 0.000000193 31 6 -0.000002069 -0.000006374 0.000003385 32 1 0.000000936 0.000003212 -0.000000301 33 1 -0.000001392 0.000003302 0.000002305 34 1 0.000000646 0.000000266 -0.000001653 35 1 -0.000001062 -0.000000062 0.000000865 36 1 -0.000002621 0.000001620 0.000002709 37 1 -0.000000634 0.000000393 0.000001373 38 1 0.000001155 -0.000001396 -0.000002577 39 1 -0.000000102 -0.000001795 -0.000000291 40 1 -0.000000981 -0.000003126 0.000001746 41 1 0.000001013 -0.000001296 -0.000001810 42 1 -0.000001073 0.000000490 0.000001020 43 1 0.000001621 -0.000000266 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016647 RMS 0.000004404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009411 RMS 0.000002444 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.99D-08 DEPred=-1.41D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.79D-02 DXMaxT set to 3.37D-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 --- 0.00002 0.00112 0.00269 0.00726 0.01035 Eigenvalues --- 0.01366 0.01456 0.01594 0.01721 0.01775 Eigenvalues --- 0.01805 0.01850 0.01877 0.02027 0.02072 Eigenvalues --- 0.02094 0.02141 0.02147 0.02165 0.02182 Eigenvalues --- 0.02205 0.02207 0.02217 0.02275 0.02392 Eigenvalues --- 0.02425 0.02512 0.02529 0.02588 0.02652 Eigenvalues --- 0.02933 0.03268 0.04616 0.04866 0.05678 Eigenvalues --- 0.05809 0.05946 0.06524 0.06797 0.07055 Eigenvalues --- 0.08545 0.08754 0.09209 0.10752 0.12567 Eigenvalues --- 0.12958 0.15456 0.15861 0.15927 0.15954 Eigenvalues --- 0.15990 0.16001 0.16005 0.16082 0.16119 Eigenvalues --- 0.16637 0.17491 0.17828 0.20001 0.21070 Eigenvalues --- 0.22012 0.22563 0.22890 0.23075 0.23812 Eigenvalues --- 0.23938 0.24179 0.24319 0.24644 0.25009 Eigenvalues --- 0.25240 0.25384 0.26084 0.27230 0.27831 Eigenvalues --- 0.29928 0.30324 0.30987 0.31354 0.32837 Eigenvalues --- 0.33358 0.34006 0.34395 0.34617 0.34990 Eigenvalues --- 0.35061 0.35188 0.35271 0.35305 0.35396 Eigenvalues --- 0.35436 0.35466 0.35624 0.35705 0.35945 Eigenvalues --- 0.36004 0.36171 0.37118 0.39996 0.41934 Eigenvalues --- 0.42501 0.43637 0.45732 0.45879 0.46606 Eigenvalues --- 0.46759 0.47793 0.48476 0.48916 0.50487 Eigenvalues --- 0.50796 0.51719 0.52051 0.52913 0.54102 Eigenvalues --- 0.55081 0.56672 0.58380 0.59161 0.62160 Eigenvalues --- 0.64621 0.69823 1.29760 Eigenvalue 1 is 2.49D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50235 0.50134 0.47734 0.47634 0.06151 D92 D90 D78 D76 D4 1 0.06077 0.05977 -0.05038 -0.05012 -0.04998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.66183159D-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: 2.54300 -1.54300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00755954 RMS(Int)= 0.00002499 Iteration 2 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29508 0.00000 -0.00002 -0.00000 -0.00002 3.29506 R2 3.23899 0.00000 -0.00000 -0.00000 -0.00001 3.23898 R3 2.53583 -0.00001 0.00002 -0.00001 0.00001 2.53584 R4 2.54978 0.00000 0.00001 0.00001 0.00001 2.54979 R5 1.84805 -0.00000 0.00001 -0.00000 0.00001 1.84806 R6 2.60621 -0.00000 -0.00007 0.00002 -0.00005 2.60616 R7 2.56111 0.00001 -0.00002 0.00002 -0.00001 2.56110 R8 2.49883 -0.00001 -0.00000 -0.00001 -0.00001 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49600 -0.00000 0.00001 -0.00001 0.00000 2.49601 R11 2.53393 0.00000 0.00001 0.00000 0.00001 2.53394 R12 2.74951 -0.00001 0.00003 -0.00004 -0.00001 2.74950 R13 2.45744 -0.00000 -0.00003 -0.00000 -0.00003 2.45741 R14 2.60389 -0.00001 0.00003 -0.00001 0.00002 2.60391 R15 2.18840 -0.00000 0.00001 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00001 0.00000 -0.00000 2.04160 R18 2.86577 -0.00000 0.00003 -0.00002 0.00001 2.86578 R19 2.05415 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06604 0.00000 -0.00001 0.00001 -0.00000 2.06604 R21 2.95057 -0.00000 0.00019 -0.00006 0.00012 2.95070 R22 2.77715 -0.00000 -0.00000 -0.00003 -0.00003 2.77712 R23 2.79923 0.00000 0.00002 -0.00001 0.00001 2.79924 R24 2.78100 -0.00000 -0.00002 -0.00000 -0.00003 2.78097 R25 2.98088 0.00001 -0.00017 0.00010 -0.00008 2.98080 R26 2.54482 -0.00000 -0.00000 -0.00000 -0.00000 2.54482 R27 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R28 2.74538 0.00000 0.00002 -0.00001 0.00001 2.74539 R29 2.54414 0.00000 -0.00002 0.00001 -0.00001 2.54413 R30 2.05717 0.00000 -0.00001 0.00000 -0.00000 2.05717 R31 2.51890 0.00000 -0.00002 0.00002 -0.00000 2.51889 R32 2.79278 -0.00001 0.00007 -0.00004 0.00003 2.79281 R33 2.05131 0.00000 0.00000 0.00000 0.00001 2.05132 R34 2.58563 0.00000 0.00003 0.00000 0.00003 2.58566 R35 2.04112 0.00000 -0.00001 0.00000 -0.00001 2.04111 R36 2.78787 -0.00000 0.00005 -0.00001 0.00004 2.78791 R37 2.64839 -0.00000 0.00003 -0.00001 0.00002 2.64842 R38 2.64716 -0.00000 0.00004 -0.00001 0.00003 2.64719 R39 2.61840 0.00001 -0.00004 0.00001 -0.00003 2.61837 R40 2.04930 -0.00000 -0.00004 0.00000 -0.00003 2.04927 R41 2.64614 -0.00000 0.00003 -0.00001 0.00002 2.64617 R42 2.04860 -0.00000 0.00001 -0.00000 0.00001 2.04860 R43 2.64375 0.00000 -0.00001 -0.00000 -0.00001 2.64374 R44 2.71728 0.00000 -0.00003 0.00001 -0.00002 2.71726 R45 2.62077 0.00000 -0.00001 0.00001 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04723 0.00000 -0.00003 0.00001 -0.00002 2.04721 A1 1.55371 -0.00000 0.00002 -0.00002 -0.00000 1.55371 A2 1.87035 -0.00000 0.00005 -0.00000 0.00004 1.87039 A3 1.79481 -0.00001 0.00000 -0.00000 -0.00000 1.79481 A4 1.79505 -0.00001 0.00002 -0.00003 -0.00001 1.79504 A5 1.91223 0.00000 -0.00003 0.00003 0.00000 1.91223 A6 2.09749 -0.00001 0.00001 -0.00004 -0.00003 2.09746 A7 2.27344 0.00000 0.00002 0.00001 0.00003 2.27347 A8 1.94963 -0.00000 0.00006 -0.00002 0.00004 1.94967 A9 1.99851 0.00001 -0.00001 0.00002 0.00001 1.99852 A10 2.15968 -0.00000 0.00003 -0.00002 0.00001 2.15969 A11 2.12499 -0.00000 -0.00002 0.00000 -0.00002 2.12497 A12 1.92415 0.00000 0.00002 -0.00002 -0.00000 1.92415 A13 2.21699 0.00000 0.00001 0.00001 0.00001 2.21700 A14 2.14204 -0.00000 -0.00003 0.00001 -0.00001 2.14202 A15 1.92399 -0.00000 0.00008 -0.00008 0.00001 1.92399 A16 1.88828 0.00000 -0.00001 0.00002 0.00001 1.88829 A17 1.90421 -0.00000 -0.00000 -0.00001 -0.00001 1.90420 A18 1.96332 0.00000 -0.00002 0.00002 -0.00000 1.96332 A19 1.87315 0.00000 -0.00003 0.00003 0.00000 1.87315 A20 1.91032 -0.00000 -0.00003 0.00002 -0.00001 1.91031 A21 1.97951 0.00000 0.00006 -0.00002 0.00005 1.97955 A22 2.00553 0.00000 0.00007 -0.00001 0.00007 2.00559 A23 2.00217 0.00000 0.00007 -0.00004 0.00003 2.00220 A24 2.11726 -0.00000 -0.00010 0.00002 -0.00007 2.11718 A25 2.10874 -0.00000 -0.00007 0.00001 -0.00006 2.10868 A26 2.03162 -0.00000 -0.00011 0.00005 -0.00005 2.03157 A27 2.14724 0.00001 -0.00002 0.00003 0.00001 2.14725 A28 1.94783 -0.00000 -0.00002 0.00001 -0.00001 1.94782 A29 2.07636 0.00000 -0.00009 -0.00001 -0.00010 2.07625 A30 2.10682 0.00000 0.00025 -0.00008 0.00017 2.10699 A31 2.10004 0.00000 0.00001 -0.00002 -0.00001 2.10004 A32 2.08541 -0.00000 -0.00002 0.00000 -0.00002 2.08539 A33 2.09763 -0.00000 0.00001 0.00002 0.00002 2.09765 A34 2.10956 0.00000 0.00000 0.00000 0.00001 2.10956 A35 2.07423 0.00000 -0.00004 0.00001 -0.00003 2.07420 A36 2.08185 -0.00000 0.00004 -0.00001 0.00003 2.08188 A37 2.01820 0.00001 -0.00008 0.00005 -0.00003 2.01818 A38 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06504 A39 2.18063 -0.00000 0.00007 -0.00002 0.00004 2.18067 A40 2.15239 -0.00001 0.00011 -0.00008 0.00003 2.15242 A41 2.06044 0.00000 0.00004 -0.00001 0.00002 2.06047 A42 2.12858 -0.00001 -0.00001 -0.00001 -0.00003 2.12855 A43 2.08576 0.00001 -0.00004 0.00003 -0.00001 2.08575 A44 2.18386 -0.00000 -0.00003 -0.00005 -0.00008 2.18378 A45 2.03202 0.00000 0.00001 0.00003 0.00004 2.03206 A46 2.12785 0.00000 -0.00010 0.00002 -0.00008 2.12777 A47 1.93495 -0.00000 0.00010 -0.00002 0.00008 1.93502 A48 1.94981 -0.00000 -0.00002 0.00003 0.00001 1.94981 A49 1.99281 0.00000 -0.00003 0.00002 -0.00000 1.99281 A50 2.19235 -0.00000 0.00000 -0.00004 -0.00003 2.19232 A51 2.09795 -0.00000 0.00002 0.00001 0.00004 2.09799 A52 1.93218 0.00000 0.00002 0.00001 0.00003 1.93220 A53 2.09946 0.00000 -0.00026 0.00001 -0.00025 2.09921 A54 2.25155 -0.00000 0.00024 -0.00002 0.00022 2.25177 A55 1.99639 0.00000 -0.00006 0.00000 -0.00006 1.99633 A56 2.07825 -0.00000 -0.00009 -0.00000 -0.00009 2.07816 A57 2.20854 -0.00000 0.00015 0.00000 0.00016 2.20869 A58 2.11669 -0.00000 0.00007 0.00000 0.00007 2.11676 A59 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A60 2.07902 0.00000 -0.00007 0.00000 -0.00007 2.07895 A61 2.10668 -0.00000 0.00004 -0.00000 0.00004 2.10671 A62 2.10147 -0.00000 0.00008 -0.00000 0.00008 2.10155 A63 2.07503 0.00000 -0.00012 0.00000 -0.00012 2.07492 A64 2.08711 -0.00000 0.00001 0.00000 0.00002 2.08713 A65 2.10221 0.00000 0.00001 -0.00000 0.00001 2.10222 A66 2.09386 -0.00000 -0.00002 -0.00000 -0.00003 2.09384 A67 2.10002 -0.00000 -0.00003 -0.00001 -0.00003 2.09998 A68 2.09089 -0.00000 -0.00001 0.00000 -0.00000 2.09088 A69 2.09228 0.00000 0.00004 0.00000 0.00004 2.09232 A70 2.08727 -0.00000 0.00001 0.00000 0.00001 2.08728 A71 2.09342 -0.00000 -0.00001 -0.00000 -0.00002 2.09340 A72 2.10249 0.00000 0.00000 0.00000 0.00001 2.10250 A73 2.10627 -0.00000 0.00004 -0.00000 0.00004 2.10631 A74 2.07837 -0.00000 -0.00003 -0.00001 -0.00003 2.07834 A75 2.09854 0.00000 -0.00001 0.00001 -0.00001 2.09854 A76 3.14165 0.00000 -0.00005 0.00003 -0.00002 3.14163 A77 3.14169 -0.00000 0.00008 -0.00002 0.00005 3.14174 D1 0.00855 -0.00000 0.00006 0.00001 0.00006 0.00861 D2 3.13750 -0.00000 0.00000 0.00005 0.00005 3.13755 D3 -0.00861 0.00000 0.00014 0.00001 0.00015 -0.00846 D4 3.13423 0.00000 0.00140 0.00001 0.00141 3.13564 D5 -0.89838 -0.00000 0.00042 -0.00001 0.00041 -0.89796 D6 1.64352 -0.00000 0.00045 -0.00001 0.00044 1.64396 D7 2.86297 0.00000 0.00036 0.00005 0.00041 2.86338 D8 -0.00668 -0.00000 0.00003 -0.00002 0.00001 -0.00667 D9 3.13460 -0.00000 -0.00002 0.00001 -0.00001 3.13459 D10 0.00546 0.00000 0.00001 -0.00001 0.00000 0.00546 D11 -3.13163 0.00000 -0.00010 0.00007 -0.00003 -3.13166 D12 -0.00130 -0.00000 0.00006 -0.00005 0.00002 -0.00129 D13 3.13352 0.00000 -0.00011 -0.00000 -0.00011 3.13341 D14 0.00504 0.00000 -0.00006 0.00004 -0.00001 0.00503 D15 -3.13625 -0.00000 -0.00001 0.00001 0.00000 -3.13625 D16 -0.00280 -0.00000 -0.00005 0.00004 -0.00001 -0.00281 D17 3.13452 -0.00000 0.00005 -0.00004 0.00002 3.13454 D18 -3.13672 -0.00000 0.00014 -0.00001 0.00013 -3.13658 D19 0.00060 -0.00000 0.00025 -0.00009 0.00016 0.00076 D20 -0.82685 -0.00000 -0.00023 -0.00011 -0.00033 -0.82718 D21 -2.98033 0.00000 -0.00025 -0.00009 -0.00034 -2.98068 D22 1.22593 -0.00000 -0.00021 -0.00012 -0.00033 1.22560 D23 2.30638 0.00000 -0.00044 -0.00005 -0.00049 2.30590 D24 0.15290 0.00000 -0.00046 -0.00004 -0.00050 0.15240 D25 -1.92403 0.00000 -0.00042 -0.00007 -0.00049 -1.92451 D26 -0.00591 0.00000 -0.00023 -0.00003 -0.00026 -0.00617 D27 -3.13561 0.00000 -0.00018 -0.00007 -0.00025 -3.13587 D28 -0.00100 -0.00000 0.00035 0.00004 0.00039 -0.00061 D29 -3.13823 -0.00000 -0.00025 -0.00004 -0.00028 -3.13851 D30 1.20835 0.00000 -0.00028 0.00011 -0.00017 1.20817 D31 -1.29080 -0.00000 -0.00038 0.00011 -0.00026 -1.29107 D32 -2.59488 -0.00000 -0.00016 0.00002 -0.00014 -2.59501 D33 -2.96569 0.00000 -0.00024 0.00009 -0.00015 -2.96584 D34 0.81835 -0.00000 -0.00034 0.00010 -0.00024 0.81811 D35 -0.48573 -0.00000 -0.00012 0.00001 -0.00011 -0.48584 D36 -0.86352 0.00000 -0.00031 0.00014 -0.00017 -0.86368 D37 2.92052 0.00000 -0.00041 0.00015 -0.00026 2.92026 D38 1.61645 0.00000 -0.00019 0.00006 -0.00013 1.61632 D39 -0.03955 0.00000 0.00007 0.00003 0.00009 -0.03946 D40 -2.55967 -0.00000 0.00034 -0.00015 0.00019 -2.55948 D41 2.45078 0.00000 0.00016 0.00001 0.00018 2.45096 D42 -0.06934 -0.00000 0.00044 -0.00017 0.00027 -0.06907 D43 0.07390 0.00000 -0.00008 -0.00000 -0.00008 0.07381 D44 2.66983 -0.00000 -0.00018 0.00003 -0.00015 2.66968 D45 -2.39812 0.00000 -0.00020 0.00007 -0.00013 -2.39825 D46 0.19782 0.00000 -0.00030 0.00011 -0.00020 0.19762 D47 -2.86859 -0.00000 0.00024 -0.00018 0.00006 -2.86853 D48 0.28826 -0.00000 0.00030 -0.00019 0.00011 0.28836 D49 -0.27974 0.00000 -0.00000 -0.00002 -0.00002 -0.27976 D50 2.87710 0.00000 0.00006 -0.00002 0.00003 2.87714 D51 2.30145 0.00000 0.00031 -0.00018 0.00013 2.30158 D52 -0.82489 0.00000 0.00036 -0.00018 0.00018 -0.82471 D53 0.05956 0.00000 -0.00012 0.00016 0.00004 0.05960 D54 3.06497 0.00000 -0.00025 0.00020 -0.00005 3.06492 D55 -2.48657 -0.00000 0.00017 -0.00002 0.00015 -2.48642 D56 0.51884 0.00000 0.00004 0.00001 0.00006 0.51890 D57 1.22653 0.00000 -0.00002 0.00011 0.00009 1.22662 D58 -2.05124 0.00000 -0.00015 0.00015 0.00000 -2.05124 D59 -0.20731 0.00000 -0.00013 0.00015 0.00002 -0.20729 D60 -2.55897 0.00000 -0.00009 0.00010 0.00001 -2.55896 D61 2.32190 -0.00000 0.00010 0.00001 0.00011 2.32202 D62 -0.02975 -0.00000 0.00014 -0.00004 0.00010 -0.02965 D63 3.13379 0.00000 0.00002 0.00000 0.00002 3.13381 D64 -0.21028 0.00000 0.00001 0.00001 0.00002 -0.21026 D65 -0.02316 0.00000 -0.00004 0.00001 -0.00003 -0.02320 D66 2.91596 0.00000 -0.00004 0.00001 -0.00003 2.91592 D67 -2.83448 0.00000 -0.00011 0.00005 -0.00007 -2.83455 D68 0.50644 -0.00000 -0.00007 -0.00003 -0.00010 0.50634 D69 0.50547 0.00000 -0.00012 0.00004 -0.00007 0.50539 D70 -2.43679 -0.00000 -0.00007 -0.00003 -0.00010 -2.43690 D71 -0.26977 -0.00000 0.00017 -0.00006 0.00012 -0.26966 D72 2.65753 0.00000 0.00012 0.00003 0.00014 2.65768 D73 2.74826 0.00000 -0.00027 0.00007 -0.00020 2.74806 D74 -0.25165 -0.00000 -0.00014 0.00003 -0.00011 -0.25176 D75 -0.10853 -0.00000 0.00118 -0.00023 0.00095 -0.10758 D76 3.01972 -0.00000 0.00112 -0.00018 0.00094 3.02066 D77 1.21117 -0.00000 0.00126 -0.00029 0.00096 1.21213 D78 -1.94376 -0.00000 0.00120 -0.00025 0.00095 -1.94281 D79 -2.72623 -0.00000 0.00126 -0.00026 0.00100 -2.72523 D80 0.40202 -0.00000 0.00121 -0.00022 0.00099 0.40301 D81 0.00740 -0.00000 -0.00030 -0.00003 -0.00034 0.00707 D82 -3.13894 0.00000 0.00034 0.00005 0.00039 -3.13855 D83 -3.13558 -0.00000 -0.00171 -0.00003 -0.00174 -3.13732 D84 0.00127 0.00000 -0.00106 0.00005 -0.00101 0.00026 D85 -3.08413 0.00000 -0.01322 0.00002 -0.01321 -3.09734 D86 0.05885 -0.00000 -0.01320 -0.00003 -0.01324 0.04561 D87 0.06241 -0.00000 -0.01389 -0.00007 -0.01396 0.04844 D88 -3.07780 -0.00000 -0.01387 -0.00012 -0.01399 -3.09179 D89 -3.13677 -0.00000 -0.00075 -0.00004 -0.00079 -3.13756 D90 0.00877 -0.00000 -0.00166 -0.00002 -0.00168 0.00709 D91 0.00344 0.00000 -0.00077 0.00001 -0.00076 0.00268 D92 -3.13420 0.00000 -0.00168 0.00003 -0.00165 -3.13585 D93 3.13759 0.00000 0.00059 0.00004 0.00063 3.13822 D94 -0.00310 0.00000 0.00048 0.00003 0.00051 -0.00259 D95 -0.00264 -0.00000 0.00061 -0.00001 0.00060 -0.00204 D96 3.13985 -0.00000 0.00050 -0.00002 0.00048 3.14033 D97 -0.00175 -0.00000 0.00039 -0.00001 0.00038 -0.00137 D98 -3.14146 0.00000 -0.00005 0.00001 -0.00004 -3.14150 D99 3.13595 -0.00000 0.00129 -0.00002 0.00126 3.13721 D100 -0.00376 -0.00000 0.00085 -0.00001 0.00084 -0.00292 D101 -0.00077 0.00000 0.00015 0.00001 0.00016 -0.00061 D102 -3.14120 0.00000 -0.00006 0.00001 -0.00005 -3.14124 D103 3.13895 -0.00000 0.00058 -0.00001 0.00058 3.13952 D104 -0.00148 -0.00000 0.00037 -0.00000 0.00037 -0.00111 D105 0.00156 -0.00000 -0.00031 -0.00001 -0.00031 0.00124 D106 -3.14103 0.00000 -0.00021 0.00001 -0.00020 -3.14123 D107 -3.14120 -0.00000 -0.00009 -0.00001 -0.00011 -3.14131 D108 -0.00061 -0.00000 0.00001 0.00000 0.00001 -0.00060 D109 0.00017 0.00000 -0.00008 0.00001 -0.00007 0.00010 D110 3.14086 0.00000 0.00003 0.00002 0.00005 3.14091 D111 -3.14042 -0.00000 -0.00018 -0.00001 -0.00019 -3.14061 D112 0.00026 0.00000 -0.00007 0.00000 -0.00006 0.00020 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.043222 0.000006 NO RMS Displacement 0.007560 0.000004 NO Predicted change in Energy=-1.549522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.665266 5.295187 7.303765 2 9 0 -1.113806 7.902452 3.849165 3 9 0 3.880258 9.622722 3.883339 4 8 0 3.123312 5.624572 4.905795 5 1 0 3.264246 5.387646 3.967505 6 7 0 5.248310 7.464883 0.946993 7 7 0 4.349903 6.057888 2.456848 8 7 0 4.949859 7.095084 3.079570 9 7 0 2.055687 7.543491 8.479203 10 7 0 -0.395369 9.418380 15.442925 11 6 0 4.551992 6.325610 1.179321 12 6 0 5.477051 7.923131 2.166097 13 6 0 4.941116 7.180270 4.532021 14 6 0 3.543395 6.928612 5.063836 15 6 0 2.418365 8.002959 4.928974 16 6 0 1.064163 7.500831 4.599979 17 6 0 0.113904 8.346929 4.158828 18 6 0 0.336708 9.779199 4.256726 19 6 0 1.622720 10.173694 4.201360 20 6 0 2.651491 9.342071 4.364956 21 6 0 3.078734 7.578702 6.297192 22 6 0 2.303101 6.916777 7.366965 23 6 0 1.024544 5.517349 8.877897 24 6 0 1.329292 6.763846 9.352813 25 6 0 0.954598 7.319007 10.667313 26 6 0 0.262038 6.549214 11.611735 27 6 0 -0.088135 7.084221 12.840958 28 6 0 0.255717 8.407815 13.142084 29 6 0 0.949093 9.186996 12.209708 30 6 0 1.293716 8.641185 10.982237 31 6 0 -0.104999 8.967571 14.416504 32 1 0 4.184077 5.677177 0.397435 33 1 0 6.002752 8.828516 2.432773 34 1 0 0.839217 6.449516 4.730476 35 1 0 -0.497530 10.412491 4.553468 36 1 0 3.703694 8.375394 6.688395 37 1 0 0.469047 4.724345 9.356648 38 1 0 -0.006308 5.521739 11.392040 39 1 0 -0.623761 6.484972 13.568435 40 1 0 1.212553 10.211051 12.449398 41 1 0 1.830100 9.235340 10.252244 42 1 0 5.324924 8.156514 4.817014 43 1 0 5.589961 6.400651 4.940065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.143475 0.000000 3 F 5.944163 5.282155 0.000000 4 O 2.825713 4.925279 4.195663 0.000000 5 H 3.700800 5.050306 4.280470 0.977949 0.000000 6 N 7.612775 7.006468 3.892296 4.855356 4.168323 7 N 5.592995 5.932375 3.868266 2.773018 1.977362 8 N 5.645530 6.165399 2.859903 2.972167 2.558333 9 N 2.566896 5.622437 5.364162 4.194200 5.144288 10 N 9.353762 11.714498 12.326669 11.739046 12.701372 11 C 6.848634 6.458774 4.316699 4.052060 3.211236 12 C 6.916027 6.802392 2.896080 4.281286 3.817102 13 C 4.686929 6.135953 2.740763 2.421635 2.518745 14 C 3.348541 4.910530 2.960621 1.379119 1.911660 15 C 3.679514 3.694904 2.419528 2.480769 2.912010 16 C 3.540713 2.338497 3.598109 2.802493 3.115436 17 C 4.648708 1.341910 3.986096 4.126224 4.326502 18 C 5.581746 2.406715 3.566602 5.044540 5.285818 19 C 5.781571 3.573675 2.345460 4.841747 5.065131 20 C 5.097697 4.063989 1.349291 3.786149 4.021308 21 C 2.868017 4.865700 3.262996 2.399290 3.203526 22 C 1.743669 5.002172 4.684572 2.898257 3.849463 23 C 1.713993 5.962332 7.067871 4.493765 5.398615 24 C 2.543312 6.128237 6.678005 4.928734 5.885534 25 C 3.989279 7.148835 7.738791 6.385101 7.345206 26 C 4.701088 7.998855 9.070065 7.349250 8.294380 27 C 6.077463 9.087015 10.120823 8.683937 9.636129 28 C 6.764706 9.406877 10.016869 9.154562 10.116599 29 C 6.302964 8.706565 8.837987 8.412208 9.366371 30 C 4.986472 7.564562 7.618922 7.026416 7.979660 31 C 8.198249 10.668684 11.280916 10.585425 11.547695 32 H 7.361231 6.703272 5.273629 4.631771 3.698016 33 H 7.417868 7.314995 2.690704 4.967119 4.657725 34 H 2.938819 2.588827 4.476026 2.434823 2.755079 35 H 6.199083 2.678831 4.498648 6.013219 6.304235 36 H 3.744535 5.611880 3.074954 3.328892 4.064848 37 H 2.443589 6.552721 8.098615 5.259812 6.107042 38 H 4.422610 7.986821 9.397024 7.202532 8.114076 39 H 6.775051 9.834307 11.132509 9.477456 10.416265 40 H 7.130793 9.203563 8.991115 9.032870 9.970817 41 H 4.923972 7.172349 6.701952 6.579860 7.507294 42 H 5.269177 6.516020 2.260216 3.356443 3.554531 43 H 4.712999 6.956002 3.797565 2.586084 2.716800 6 7 8 9 10 6 N 0.000000 7 N 2.250874 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181272 6.613562 6.142746 0.000000 10 N 15.677988 14.228447 13.668274 7.616844 0.000000 11 C 1.355278 1.320830 2.088382 7.810445 15.410776 12 C 1.322319 2.198666 1.340905 7.190631 14.594357 13 C 3.609404 2.432204 1.454972 4.902844 12.350508 14 C 4.488064 2.864438 2.437861 3.775723 11.377095 15 C 4.914702 3.691280 3.263893 3.598162 10.975594 16 C 5.554520 4.179855 4.192244 4.004163 11.107506 17 C 6.120132 5.106871 5.110614 4.804340 11.346287 18 C 6.358792 5.761376 5.465468 5.077657 11.215934 19 C 5.574358 5.236478 4.669701 5.040375 11.446221 20 C 4.685059 4.160689 3.461742 4.529559 11.489586 21 C 5.774482 4.321687 3.753409 2.410195 9.954810 22 C 7.084541 5.388537 5.041713 1.300407 8.874733 23 C 9.194147 7.251212 7.177600 2.308130 7.767482 24 C 9.300966 7.561534 7.250641 1.377929 6.863707 25 C 10.627411 8.973864 8.578233 2.459799 5.388530 26 C 11.808390 10.038127 9.750460 3.744131 4.831389 27 C 13.041815 11.339280 10.984816 4.881783 3.508978 28 C 13.211183 11.681558 11.180895 5.072417 2.595963 29 C 12.177754 10.792363 10.185364 4.224018 3.509246 30 C 10.850282 9.417853 8.843639 2.837377 4.832678 31 C 14.572019 13.089911 12.553241 6.476736 1.158052 32 H 2.151860 2.100862 3.129015 8.563186 16.165850 33 H 2.153189 3.226278 2.128782 7.334162 14.510271 34 H 5.897950 4.200913 4.476564 4.090176 11.184584 35 H 7.396603 6.845143 6.546114 5.491947 10.935217 36 H 6.014862 4.867690 4.026877 2.571961 9.722753 37 H 10.053567 8.027865 8.068444 3.351853 7.734594 38 H 11.852672 9.954983 9.804905 4.101697 5.634256 39 H 13.955008 12.181424 11.893434 5.848093 3.488661 40 H 12.495363 11.266889 10.557953 4.856871 3.489262 41 H 10.070073 8.787139 8.109306 2.461081 5.650609 42 H 3.932084 3.305341 2.070270 4.947256 12.133592 43 H 4.146557 2.796712 2.086482 5.130563 12.459572 11 12 13 14 15 11 C 0.000000 12 C 2.093212 0.000000 13 C 3.481732 2.537058 0.000000 14 C 4.058367 3.622842 1.516504 0.000000 15 C 4.628798 4.122551 2.683033 1.561442 0.000000 16 C 5.024640 5.057243 3.890777 2.586346 1.481295 17 C 5.714877 5.737066 4.980195 3.819956 2.453972 18 C 6.258301 5.851398 5.294412 4.365789 2.817844 19 C 5.702728 4.905426 4.481258 3.868257 2.423750 20 C 4.781131 3.851255 3.153359 2.666216 1.471627 21 C 5.471136 4.789207 2.596737 1.469589 1.577371 22 C 6.610138 6.175414 3.881425 2.615888 2.671493 23 C 8.506719 8.406002 6.082063 4.783653 4.869804 24 C 8.796807 8.378349 6.038106 4.829567 4.721422 25 C 10.195591 9.648224 7.318018 6.184919 5.961454 26 C 11.282241 10.876768 8.509663 7.333909 7.170942 27 C 12.573784 12.067631 9.712931 8.584628 8.350216 28 C 12.880267 12.164274 9.878918 8.846183 8.502713 29 C 11.951479 11.089359 8.883135 7.930585 7.521289 30 C 10.586568 9.784693 7.552688 6.559072 6.189843 31 C 14.279025 13.502689 11.241029 10.244048 9.864637 32 H 1.080358 3.137556 4.463989 4.873588 5.390905 33 H 3.152838 1.080370 2.872390 4.071924 4.445267 34 H 5.139139 5.500644 4.171207 2.766449 2.224027 35 H 7.320187 6.898701 6.326656 5.359753 3.801222 36 H 5.938950 4.878578 2.758529 2.181299 2.210506 37 H 9.279179 9.328256 7.021965 5.721769 5.844095 38 H 11.212669 10.997815 8.619026 7.390930 7.335306 39 H 13.427731 13.011592 10.635229 9.481045 9.284347 40 H 12.379949 11.365157 9.261354 8.411525 7.930096 41 H 9.909246 8.967046 6.828081 5.930932 5.495636 42 H 4.145172 2.665515 1.087006 2.177731 2.912765 43 H 3.902077 3.166322 1.093301 2.117191 3.553384 16 17 18 19 20 16 C 0.000000 17 C 1.346658 0.000000 18 C 2.416190 1.452799 0.000000 19 C 2.759543 2.369684 1.346298 0.000000 20 C 2.442338 2.733523 2.358181 1.332941 0.000000 21 C 2.635354 3.735370 4.065021 3.639571 2.650574 22 C 3.087442 4.138848 4.661947 4.592546 3.874982 23 C 4.715544 5.577222 6.323900 6.626414 6.135315 24 C 4.816936 5.564243 6.003972 6.184709 5.768377 25 C 6.071046 6.642572 6.894197 7.099590 6.833150 26 C 7.121355 7.668086 8.033339 8.360740 8.125598 27 C 8.331571 8.775798 9.007354 9.333516 9.189453 28 C 8.628080 8.984582 8.990931 9.215399 9.146068 29 C 7.795150 8.137563 7.998477 8.096974 8.028844 30 C 6.487396 6.930906 6.887919 6.959678 6.791406 31 C 9.994119 10.278766 10.201712 10.430193 10.429387 32 H 5.542649 6.151582 6.820775 6.422543 5.614400 33 H 5.554205 6.155463 6.027824 4.911424 3.902309 34 H 1.083002 2.110222 3.400551 3.842309 3.432902 35 H 3.304362 2.190009 1.088607 2.162513 3.331316 36 H 3.477566 4.391595 4.384094 3.708056 2.727630 37 H 5.539759 6.345595 7.181801 7.589688 7.141670 38 H 7.155054 7.766306 8.316029 8.717815 8.428449 39 H 9.182279 9.620382 9.923828 10.314817 10.178130 40 H 8.305461 8.568287 8.250665 8.258315 8.257352 41 H 5.961818 6.392521 6.202599 6.126721 5.945270 42 H 4.316377 5.255873 5.275352 4.260794 2.959247 43 H 4.670001 5.863918 6.283169 5.524540 4.197298 21 22 23 24 25 21 C 0.000000 22 C 1.477892 0.000000 23 C 3.889590 2.424051 0.000000 24 C 3.614050 2.217044 1.368273 0.000000 25 C 4.865938 3.587833 2.540249 1.475299 0.000000 26 C 6.102294 4.724311 3.019938 2.507554 1.401483 27 C 7.286593 5.975838 4.404428 3.778742 2.422220 28 C 7.450464 6.306107 5.208568 4.267760 2.792568 29 C 6.486897 5.517191 4.957112 3.765376 2.422478 30 C 5.124921 4.130694 3.776115 2.486099 1.400834 31 C 8.831101 7.726623 6.622391 5.705660 4.230478 32 H 6.296404 7.324550 9.051323 9.462000 10.890157 33 H 5.004563 6.456656 8.791246 8.601804 9.775997 34 H 2.957211 3.051617 4.254925 4.658860 6.001280 35 H 4.884731 5.289548 6.706699 6.299492 7.004100 36 H 1.085510 2.132998 4.487781 3.915864 4.950279 37 H 4.931337 3.482722 1.080108 2.213504 2.947180 38 H 6.301275 4.845692 2.717276 2.735892 2.163040 39 H 8.232600 6.871041 5.065012 4.654423 3.406368 40 H 6.947052 6.154077 5.901000 4.635266 3.406801 41 H 4.466092 3.731528 4.044898 2.677324 2.147352 42 H 2.751393 4.143744 6.476823 6.203069 7.350317 43 H 3.088018 4.118213 6.093421 6.144718 7.425048 26 27 28 29 30 26 C 0.000000 27 C 1.385584 0.000000 28 C 2.407573 1.400290 0.000000 29 C 2.790612 2.428164 1.399007 0.000000 30 C 2.415983 2.790787 2.407664 1.386853 0.000000 31 C 3.721545 2.455532 1.437911 2.455444 3.722516 32 H 11.912320 13.231509 13.613026 12.740241 11.365631 33 H 11.063650 12.184899 12.161198 11.011650 9.762348 34 H 6.906142 8.187964 8.656245 7.965223 6.640369 35 H 8.082140 8.940216 8.851578 7.887494 6.904719 36 H 6.278471 7.341602 7.317083 6.223457 4.931097 37 H 2.908335 4.244983 5.286113 5.318425 4.320214 38 H 1.084426 2.132465 3.385372 3.874982 3.404254 39 H 2.148824 1.084075 2.156985 3.408951 3.874842 40 H 3.874818 3.409131 2.155693 1.084228 2.150262 41 H 3.394453 3.874065 3.393325 2.147132 1.083336 42 H 8.624643 9.738311 9.750221 8.652267 7.382108 43 H 8.539322 9.753571 9.987792 9.063614 7.745035 31 32 33 34 35 31 C 0.000000 32 H 15.025218 0.000000 33 H 13.451162 4.169067 0.000000 34 H 10.052427 5.528095 6.131980 0.000000 35 H 9.976039 7.849411 7.018546 4.186095 0.000000 36 H 8.635999 6.862020 4.858118 3.968335 5.134000 37 H 6.628471 9.745606 9.767607 4.951233 7.507317 38 H 4.585944 11.767108 11.283264 6.778800 8.421806 39 H 2.674254 14.044326 13.168365 8.958297 9.834174 40 H 2.674265 13.214983 11.188842 8.594782 8.081501 41 H 4.599714 10.738668 8.872466 6.263592 6.267343 42 H 11.058575 5.194355 2.568198 4.800302 6.249789 43 H 11.350090 4.809928 3.514461 4.755616 7.300813 36 37 38 39 40 36 H 0.000000 37 H 5.559916 0.000000 38 H 6.635641 2.237101 0.000000 39 H 8.344789 4.693952 2.458813 0.000000 40 H 6.539463 6.342069 4.959161 4.302088 0.000000 41 H 4.117145 4.796210 4.296785 4.958133 2.482108 42 H 2.485632 7.481150 8.865385 10.712996 8.909882 43 H 3.242572 6.967063 8.585960 10.633261 9.490571 41 42 43 41 H 0.000000 42 H 6.551289 0.000000 43 H 7.098681 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278931 0.0637809 0.0619400 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.5279342801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.010125 -0.007438 0.004949 Rot= 1.000000 0.000150 -0.000064 -0.000403 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1775 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1775 1268. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408591 A.U. after 8 cycles NFock= 8 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 -0.000009552 -0.000003325 -0.000001296 2 9 0.000007290 0.000002175 0.000001218 3 9 0.000001126 0.000004060 0.000001072 4 8 0.000005763 -0.000009072 -0.000010543 5 1 -0.000003233 0.000003349 0.000001769 6 7 0.000010789 0.000006981 -0.000003527 7 7 0.000003536 0.000000254 -0.000003517 8 7 -0.000008136 0.000008679 0.000001006 9 7 -0.000004386 0.000000468 0.000003161 10 7 0.000000027 -0.000001947 -0.000002896 11 6 -0.000009133 -0.000001160 0.000012240 12 6 0.000003356 -0.000007261 -0.000002087 13 6 0.000003856 -0.000006213 -0.000001557 14 6 -0.000005906 0.000025988 0.000002121 15 6 0.000007158 -0.000025333 -0.000024202 16 6 -0.000001317 0.000010028 0.000001965 17 6 -0.000013221 -0.000002194 -0.000002464 18 6 0.000006925 -0.000010258 0.000003514 19 6 0.000003563 0.000017186 -0.000007667 20 6 -0.000005364 -0.000000576 0.000011198 21 6 0.000000524 0.000000607 0.000018702 22 6 0.000010507 0.000002189 -0.000000768 23 6 0.000004652 -0.000000904 -0.000001854 24 6 -0.000002720 0.000000926 0.000000728 25 6 -0.000002389 0.000002073 0.000004429 26 6 0.000003788 -0.000004575 -0.000013598 27 6 -0.000001643 0.000012285 0.000009682 28 6 -0.000000191 -0.000013006 -0.000006029 29 6 -0.000002156 0.000000955 0.000001662 30 6 -0.000000212 -0.000013066 -0.000002404 31 6 -0.000002433 -0.000004702 0.000009960 32 1 0.000001580 0.000003561 -0.000002555 33 1 -0.000002537 0.000004745 0.000002246 34 1 0.000000898 -0.000000933 -0.000001881 35 1 0.000000457 0.000001276 0.000003138 36 1 -0.000003359 0.000003984 0.000000357 37 1 -0.000002788 0.000002684 0.000004096 38 1 0.000001488 -0.000003824 -0.000002721 39 1 0.000000045 -0.000001767 -0.000000992 40 1 -0.000000619 -0.000003669 0.000001802 41 1 0.000002709 -0.000000326 -0.000003734 42 1 -0.000001677 0.000000660 0.000001724 43 1 0.000002934 -0.000001003 -0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025988 RMS 0.000006753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013983 RMS 0.000003666 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.57D-08 DEPred=-1.55D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.77D-02 DXMaxT set to 3.37D-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 --- 0.00005 0.00064 0.00238 0.00648 0.00983 Eigenvalues --- 0.01383 0.01452 0.01589 0.01707 0.01767 Eigenvalues --- 0.01803 0.01844 0.01883 0.02017 0.02072 Eigenvalues --- 0.02094 0.02140 0.02147 0.02164 0.02182 Eigenvalues --- 0.02205 0.02209 0.02218 0.02276 0.02388 Eigenvalues --- 0.02439 0.02514 0.02533 0.02580 0.02726 Eigenvalues --- 0.03072 0.03251 0.04597 0.04895 0.05696 Eigenvalues --- 0.05815 0.05982 0.06554 0.06838 0.07080 Eigenvalues --- 0.08543 0.09042 0.09189 0.10526 0.12668 Eigenvalues --- 0.13105 0.14998 0.15865 0.15942 0.15983 Eigenvalues --- 0.16000 0.16001 0.16012 0.16079 0.16203 Eigenvalues --- 0.16637 0.17250 0.17770 0.19803 0.21265 Eigenvalues --- 0.22010 0.22531 0.22810 0.23009 0.23831 Eigenvalues --- 0.23907 0.24222 0.24472 0.24752 0.25016 Eigenvalues --- 0.25264 0.25408 0.26076 0.27626 0.27754 Eigenvalues --- 0.30087 0.30300 0.31258 0.31492 0.32920 Eigenvalues --- 0.33411 0.33887 0.34389 0.34615 0.34990 Eigenvalues --- 0.35039 0.35120 0.35284 0.35312 0.35426 Eigenvalues --- 0.35438 0.35468 0.35599 0.35742 0.35930 Eigenvalues --- 0.36004 0.36410 0.37261 0.40027 0.41948 Eigenvalues --- 0.42496 0.43581 0.45741 0.45836 0.46669 Eigenvalues --- 0.46716 0.47857 0.48552 0.49034 0.50514 Eigenvalues --- 0.50766 0.51812 0.51907 0.52940 0.54303 Eigenvalues --- 0.55058 0.56710 0.58341 0.59478 0.63753 Eigenvalues --- 0.64860 0.69661 1.29824 Eigenvalue 1 is 4.70D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50655 0.50469 0.47861 0.47675 0.06166 D90 D92 D4 D99 D84 1 0.06097 0.05911 -0.05113 -0.04510 0.03485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.87291785D-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: 0.86729 0.13271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119727 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29506 0.00001 0.00000 -0.00000 0.00000 3.29506 R2 3.23898 0.00000 0.00000 0.00001 0.00001 3.23899 R3 2.53584 -0.00001 -0.00000 -0.00001 -0.00001 2.53583 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84806 -0.00000 -0.00000 0.00001 0.00001 1.84807 R6 2.60616 0.00001 0.00001 -0.00001 -0.00001 2.60615 R7 2.56110 0.00001 0.00000 -0.00001 -0.00001 2.56110 R8 2.49882 -0.00000 0.00000 -0.00002 -0.00001 2.49881 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49601 -0.00001 -0.00000 0.00000 0.00000 2.49601 R11 2.53394 -0.00000 -0.00000 0.00001 0.00001 2.53395 R12 2.74950 -0.00000 0.00000 0.00000 0.00000 2.74950 R13 2.45741 0.00000 0.00000 0.00001 0.00001 2.45743 R14 2.60391 -0.00000 -0.00000 -0.00001 -0.00001 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86578 -0.00000 -0.00000 0.00001 0.00000 2.86578 R19 2.05414 -0.00000 0.00000 0.00001 0.00001 2.05416 R20 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 R21 2.95070 -0.00001 -0.00002 -0.00013 -0.00014 2.95055 R22 2.77712 0.00001 0.00000 0.00003 0.00004 2.77716 R23 2.79924 -0.00000 -0.00000 0.00008 0.00008 2.79932 R24 2.78097 0.00000 0.00000 0.00001 0.00001 2.78098 R25 2.98080 0.00001 0.00001 0.00001 0.00002 2.98082 R26 2.54482 -0.00000 0.00000 -0.00002 -0.00002 2.54479 R27 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74539 -0.00000 -0.00000 0.00008 0.00008 2.74547 R29 2.54413 0.00000 0.00000 -0.00006 -0.00006 2.54407 R30 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05716 R31 2.51889 0.00000 0.00000 -0.00003 -0.00003 2.51886 R32 2.79281 0.00000 -0.00000 -0.00000 -0.00001 2.79280 R33 2.05132 0.00000 -0.00000 -0.00000 -0.00001 2.05131 R34 2.58566 -0.00001 -0.00000 -0.00000 -0.00001 2.58565 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78791 -0.00001 -0.00001 -0.00002 -0.00002 2.78789 R37 2.64842 -0.00001 -0.00000 -0.00001 -0.00001 2.64841 R38 2.64719 -0.00001 -0.00000 0.00000 -0.00000 2.64719 R39 2.61837 0.00001 0.00000 0.00000 0.00001 2.61838 R40 2.04927 0.00000 0.00000 0.00000 0.00001 2.04927 R41 2.64617 -0.00001 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64374 0.00000 0.00000 0.00001 0.00001 2.64375 R44 2.71726 0.00001 0.00000 -0.00001 -0.00000 2.71726 R45 2.62077 0.00000 0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04721 0.00000 0.00000 0.00001 0.00001 2.04722 A1 1.55371 -0.00000 0.00000 0.00000 0.00001 1.55371 A2 1.87039 -0.00000 -0.00001 -0.00001 -0.00002 1.87037 A3 1.79481 -0.00000 0.00000 -0.00000 -0.00000 1.79481 A4 1.79504 -0.00000 0.00000 0.00000 0.00000 1.79504 A5 1.91223 0.00000 -0.00000 -0.00001 -0.00001 1.91222 A6 2.09746 -0.00000 0.00000 0.00002 0.00003 2.09748 A7 2.27347 0.00000 -0.00000 -0.00001 -0.00001 2.27346 A8 1.94967 0.00000 -0.00001 -0.00001 -0.00002 1.94966 A9 1.99852 0.00000 -0.00000 0.00000 0.00000 1.99852 A10 2.15969 -0.00000 -0.00000 0.00001 0.00001 2.15970 A11 2.12497 0.00000 0.00000 -0.00001 -0.00001 2.12496 A12 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A13 2.21700 0.00000 -0.00000 0.00001 0.00001 2.21701 A14 2.14202 -0.00000 0.00000 -0.00002 -0.00002 2.14201 A15 1.92399 0.00000 -0.00000 0.00005 0.00004 1.92404 A16 1.88829 0.00000 -0.00000 -0.00003 -0.00003 1.88826 A17 1.90420 -0.00000 0.00000 0.00001 0.00001 1.90421 A18 1.96332 -0.00000 0.00000 -0.00006 -0.00006 1.96326 A19 1.87315 0.00000 -0.00000 0.00004 0.00004 1.87320 A20 1.91031 0.00000 0.00000 -0.00001 -0.00000 1.91030 A21 1.97955 -0.00000 -0.00001 0.00007 0.00007 1.97962 A22 2.00559 0.00000 -0.00001 0.00007 0.00006 2.00565 A23 2.00220 0.00001 -0.00000 0.00001 0.00000 2.00220 A24 2.11718 0.00000 0.00001 -0.00008 -0.00007 2.11712 A25 2.10868 -0.00000 0.00001 -0.00013 -0.00013 2.10856 A26 2.03157 0.00000 0.00001 0.00008 0.00008 2.03165 A27 2.14725 -0.00000 -0.00000 0.00011 0.00011 2.14736 A28 1.94782 0.00000 0.00000 -0.00007 -0.00007 1.94775 A29 2.07625 0.00000 0.00001 -0.00007 -0.00006 2.07620 A30 2.10699 -0.00001 -0.00002 -0.00001 -0.00003 2.10696 A31 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10002 A32 2.08539 -0.00000 0.00000 -0.00001 -0.00001 2.08539 A33 2.09765 -0.00000 -0.00000 0.00002 0.00002 2.09767 A34 2.10956 -0.00000 -0.00000 0.00004 0.00003 2.10960 A35 2.07420 0.00000 0.00000 -0.00003 -0.00003 2.07417 A36 2.08188 -0.00000 -0.00000 0.00001 0.00001 2.08189 A37 2.01818 0.00001 0.00000 -0.00011 -0.00010 2.01807 A38 2.06504 -0.00000 0.00000 0.00001 0.00001 2.06505 A39 2.18067 -0.00000 -0.00001 0.00009 0.00008 2.18075 A40 2.15242 -0.00001 -0.00000 0.00013 0.00013 2.15255 A41 2.06047 0.00000 -0.00000 0.00007 0.00007 2.06053 A42 2.12855 -0.00000 0.00000 0.00003 0.00003 2.12858 A43 2.08575 0.00000 0.00000 -0.00012 -0.00012 2.08563 A44 2.18378 0.00001 0.00001 -0.00001 0.00000 2.18378 A45 2.03206 -0.00000 -0.00001 0.00003 0.00003 2.03209 A46 2.12777 0.00001 0.00001 0.00007 0.00008 2.12785 A47 1.93502 0.00000 -0.00001 0.00008 0.00007 1.93510 A48 1.94981 -0.00001 -0.00000 -0.00007 -0.00007 1.94974 A49 1.99281 -0.00000 0.00000 0.00000 0.00000 1.99281 A50 2.19232 0.00001 0.00000 0.00002 0.00002 2.19234 A51 2.09799 -0.00001 -0.00000 -0.00002 -0.00003 2.09796 A52 1.93220 0.00000 -0.00000 -0.00002 -0.00002 1.93218 A53 2.09921 0.00001 0.00003 0.00004 0.00007 2.09928 A54 2.25177 -0.00001 -0.00003 -0.00002 -0.00005 2.25172 A55 1.99633 0.00000 0.00001 0.00002 0.00003 1.99636 A56 2.07816 0.00000 0.00001 0.00000 0.00002 2.07817 A57 2.20869 -0.00000 -0.00002 -0.00003 -0.00005 2.20864 A58 2.11676 -0.00000 -0.00001 -0.00002 -0.00003 2.11672 A59 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A60 2.07895 0.00000 0.00001 0.00002 0.00003 2.07898 A61 2.10671 -0.00000 -0.00000 -0.00001 -0.00002 2.10670 A62 2.10155 -0.00000 -0.00001 -0.00002 -0.00003 2.10152 A63 2.07492 0.00000 0.00002 0.00003 0.00005 2.07497 A64 2.08713 -0.00000 -0.00000 -0.00000 -0.00000 2.08713 A65 2.10222 0.00000 -0.00000 0.00001 0.00001 2.10223 A66 2.09384 -0.00000 0.00000 -0.00001 -0.00001 2.09383 A67 2.09998 0.00000 0.00000 0.00001 0.00001 2.09999 A68 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A69 2.09232 0.00000 -0.00001 -0.00000 -0.00001 2.09231 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09340 A72 2.10250 0.00000 -0.00000 0.00001 0.00001 2.10250 A73 2.10631 -0.00000 -0.00000 -0.00001 -0.00002 2.10629 A74 2.07834 -0.00000 0.00000 -0.00001 -0.00000 2.07833 A75 2.09854 0.00000 0.00000 0.00002 0.00002 2.09856 A76 3.14163 0.00001 0.00000 -0.00001 -0.00000 3.14163 A77 3.14174 -0.00000 -0.00001 0.00002 0.00001 3.14175 D1 0.00861 -0.00000 -0.00001 0.00003 0.00002 0.00863 D2 3.13755 -0.00000 -0.00001 -0.00002 -0.00003 3.13752 D3 -0.00846 0.00000 -0.00002 -0.00007 -0.00009 -0.00855 D4 3.13564 0.00000 -0.00019 0.00004 -0.00014 3.13550 D5 -0.89796 -0.00000 -0.00005 0.00005 -0.00000 -0.89796 D6 1.64396 -0.00001 -0.00006 0.00012 0.00006 1.64402 D7 2.86338 0.00000 -0.00005 0.00018 0.00012 2.86351 D8 -0.00667 -0.00000 -0.00000 0.00001 0.00001 -0.00666 D9 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00546 0.00000 -0.00000 -0.00001 -0.00001 0.00546 D11 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13164 D12 -0.00129 -0.00000 -0.00000 0.00001 0.00000 -0.00128 D13 3.13341 0.00000 0.00001 0.00007 0.00009 3.13349 D14 0.00503 0.00000 0.00000 -0.00001 -0.00001 0.00502 D15 -3.13625 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D16 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D17 3.13454 -0.00000 -0.00000 -0.00001 -0.00002 3.13452 D18 -3.13658 -0.00000 -0.00002 -0.00007 -0.00009 -3.13668 D19 0.00076 -0.00000 -0.00002 -0.00009 -0.00011 0.00065 D20 -0.82718 -0.00000 0.00004 0.00010 0.00014 -0.82704 D21 -2.98068 -0.00000 0.00005 0.00016 0.00021 -2.98047 D22 1.22560 -0.00000 0.00004 0.00018 0.00023 1.22582 D23 2.30590 0.00000 0.00006 0.00018 0.00024 2.30614 D24 0.15240 0.00000 0.00007 0.00024 0.00031 0.15271 D25 -1.92451 0.00000 0.00006 0.00026 0.00033 -1.92419 D26 -0.00617 0.00000 0.00003 0.00001 0.00005 -0.00612 D27 -3.13587 0.00000 0.00003 0.00007 0.00010 -3.13577 D28 -0.00061 -0.00000 -0.00005 -0.00007 -0.00012 -0.00073 D29 -3.13851 -0.00001 0.00004 -0.00016 -0.00013 -3.13864 D30 1.20817 -0.00000 0.00002 -0.00019 -0.00017 1.20800 D31 -1.29107 0.00000 0.00003 -0.00032 -0.00029 -1.29135 D32 -2.59501 -0.00000 0.00002 -0.00026 -0.00024 -2.59525 D33 -2.96584 -0.00000 0.00002 -0.00024 -0.00022 -2.96606 D34 0.81811 0.00000 0.00003 -0.00037 -0.00034 0.81777 D35 -0.48584 -0.00000 0.00002 -0.00030 -0.00029 -0.48613 D36 -0.86368 -0.00000 0.00002 -0.00025 -0.00023 -0.86391 D37 2.92026 0.00000 0.00003 -0.00038 -0.00035 2.91992 D38 1.61632 -0.00000 0.00002 -0.00032 -0.00030 1.61601 D39 -0.03946 0.00000 -0.00001 0.00011 0.00010 -0.03936 D40 -2.55948 0.00000 -0.00003 -0.00005 -0.00008 -2.55956 D41 2.45096 -0.00000 -0.00002 0.00025 0.00022 2.45118 D42 -0.06907 -0.00000 -0.00004 0.00008 0.00004 -0.06902 D43 0.07381 -0.00000 0.00001 -0.00002 -0.00001 0.07380 D44 2.66968 0.00000 0.00002 -0.00014 -0.00012 2.66956 D45 -2.39825 0.00000 0.00002 0.00002 0.00004 -2.39821 D46 0.19762 0.00001 0.00003 -0.00010 -0.00007 0.19755 D47 -2.86853 0.00000 -0.00001 -0.00055 -0.00056 -2.86909 D48 0.28836 0.00000 -0.00001 -0.00055 -0.00056 0.28780 D49 -0.27976 0.00000 0.00000 -0.00035 -0.00034 -0.28010 D50 2.87714 0.00000 -0.00000 -0.00034 -0.00035 2.87679 D51 2.30158 -0.00000 -0.00002 -0.00060 -0.00062 2.30096 D52 -0.82471 -0.00000 -0.00002 -0.00060 -0.00062 -0.82533 D53 0.05960 0.00000 -0.00001 0.00084 0.00083 0.06043 D54 3.06492 0.00000 0.00001 0.00064 0.00064 3.06556 D55 -2.48642 -0.00000 -0.00002 0.00063 0.00061 -2.48581 D56 0.51890 -0.00000 -0.00001 0.00043 0.00042 0.51933 D57 1.22662 0.00000 -0.00001 0.00091 0.00090 1.22753 D58 -2.05124 0.00000 -0.00000 0.00072 0.00072 -2.05052 D59 -0.20729 -0.00000 -0.00000 0.00021 0.00021 -0.20709 D60 -2.55896 -0.00000 -0.00000 0.00014 0.00014 -2.55882 D61 2.32202 -0.00001 -0.00002 -0.00009 -0.00011 2.32191 D62 -0.02965 -0.00001 -0.00001 -0.00016 -0.00018 -0.02983 D63 3.13381 0.00000 -0.00000 0.00005 0.00004 3.13385 D64 -0.21026 0.00000 -0.00000 0.00013 0.00013 -0.21013 D65 -0.02320 0.00000 0.00000 0.00004 0.00005 -0.02315 D66 2.91592 0.00000 0.00000 0.00013 0.00013 2.91605 D67 -2.83455 0.00000 0.00001 0.00008 0.00008 -2.83446 D68 0.50634 0.00000 0.00001 0.00012 0.00013 0.50647 D69 0.50539 0.00000 0.00001 -0.00001 -0.00000 0.50539 D70 -2.43690 0.00000 0.00001 0.00003 0.00004 -2.43686 D71 -0.26966 -0.00000 -0.00002 0.00012 0.00011 -0.26955 D72 2.65768 -0.00000 -0.00002 0.00007 0.00005 2.65773 D73 2.74806 0.00000 0.00003 -0.00055 -0.00052 2.74753 D74 -0.25176 0.00000 0.00001 -0.00035 -0.00033 -0.25210 D75 -0.10758 -0.00000 -0.00013 -0.00066 -0.00079 -0.10837 D76 3.02066 -0.00000 -0.00012 -0.00072 -0.00084 3.01981 D77 1.21213 -0.00001 -0.00013 -0.00070 -0.00083 1.21131 D78 -1.94281 -0.00001 -0.00013 -0.00076 -0.00089 -1.94370 D79 -2.72523 -0.00001 -0.00013 -0.00057 -0.00070 -2.72594 D80 0.40301 -0.00001 -0.00013 -0.00063 -0.00076 0.40224 D81 0.00707 0.00000 0.00004 0.00009 0.00014 0.00720 D82 -3.13855 0.00000 -0.00005 0.00020 0.00014 -3.13841 D83 -3.13732 0.00000 0.00023 -0.00003 0.00020 -3.13712 D84 0.00026 0.00000 0.00013 0.00007 0.00021 0.00046 D85 -3.09734 0.00000 0.00175 0.00001 0.00176 -3.09558 D86 0.04561 -0.00000 0.00176 -0.00009 0.00166 0.04727 D87 0.04844 -0.00000 0.00185 -0.00010 0.00175 0.05019 D88 -3.09179 -0.00000 0.00186 -0.00020 0.00166 -3.09014 D89 -3.13756 -0.00000 0.00010 -0.00009 0.00002 -3.13754 D90 0.00709 -0.00000 0.00022 -0.00005 0.00018 0.00727 D91 0.00268 0.00000 0.00010 0.00001 0.00011 0.00280 D92 -3.13585 0.00000 0.00022 0.00005 0.00027 -3.13558 D93 3.13822 0.00000 -0.00008 0.00008 0.00000 3.13822 D94 -0.00259 0.00000 -0.00007 0.00006 -0.00001 -0.00260 D95 -0.00204 -0.00000 -0.00008 -0.00001 -0.00009 -0.00213 D96 3.14033 -0.00000 -0.00006 -0.00004 -0.00010 3.14023 D97 -0.00137 -0.00000 -0.00005 -0.00002 -0.00007 -0.00144 D98 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14147 D99 3.13721 -0.00000 -0.00017 -0.00006 -0.00023 3.13698 D100 -0.00292 -0.00000 -0.00011 -0.00002 -0.00013 -0.00304 D101 -0.00061 0.00000 -0.00002 0.00002 0.00000 -0.00061 D102 -3.14124 0.00000 0.00001 0.00004 0.00004 -3.14120 D103 3.13952 -0.00000 -0.00008 -0.00002 -0.00009 3.13943 D104 -0.00111 -0.00000 -0.00005 -0.00000 -0.00005 -0.00116 D105 0.00124 -0.00000 0.00004 -0.00003 0.00001 0.00126 D106 -3.14123 0.00000 0.00003 0.00001 0.00004 -3.14119 D107 -3.14131 -0.00000 0.00001 -0.00004 -0.00003 -3.14134 D108 -0.00060 0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D109 0.00010 0.00000 0.00001 0.00002 0.00003 0.00013 D110 3.14091 0.00000 -0.00001 0.00005 0.00004 3.14095 D111 -3.14061 -0.00000 0.00002 -0.00002 0.00001 -3.14060 D112 0.00020 0.00000 0.00001 0.00001 0.00002 0.00022 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005824 0.000006 NO RMS Displacement 0.001197 0.000004 NO Predicted change in Energy=-1.450790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663220 5.295999 7.302989 2 9 0 -1.114106 7.903007 3.848369 3 9 0 3.879901 9.622634 3.882269 4 8 0 3.122922 5.624685 4.905775 5 1 0 3.264233 5.387624 3.967570 6 7 0 5.249971 7.463986 0.947538 7 7 0 4.350651 6.057484 2.457308 8 7 0 4.950305 7.094837 3.080062 9 7 0 2.055075 7.543752 8.479019 10 7 0 -0.393427 9.417436 15.443959 11 6 0 4.553477 6.324815 1.179813 12 6 0 5.478048 7.922582 2.166627 13 6 0 4.940855 7.180432 4.532486 14 6 0 3.542932 6.928751 5.063768 15 6 0 2.418047 8.003075 4.928399 16 6 0 1.063821 7.501049 4.599149 17 6 0 0.113615 8.347304 4.158216 18 6 0 0.336503 9.779580 4.256445 19 6 0 1.622545 10.173877 4.201141 20 6 0 2.651289 9.342177 4.364388 21 6 0 3.077914 7.578999 6.296928 22 6 0 2.301987 6.917208 7.366565 23 6 0 1.022789 5.518087 8.877258 24 6 0 1.328406 6.764240 9.352508 25 6 0 0.954327 7.319134 10.667282 26 6 0 0.263344 6.548711 11.612336 27 6 0 -0.086298 7.083461 12.841826 28 6 0 0.256579 8.407389 13.142588 29 6 0 0.948450 9.187173 12.209589 30 6 0 1.292536 8.641628 10.981853 31 6 0 -0.103542 8.966862 14.417298 32 1 0 4.185969 5.676161 0.397920 33 1 0 6.003628 8.828028 2.433336 34 1 0 0.838864 6.449695 4.729292 35 1 0 -0.497675 10.412852 4.553382 36 1 0 3.702791 8.375675 6.688288 37 1 0 0.466768 4.725355 9.355855 38 1 0 -0.004022 5.520911 11.392954 39 1 0 -0.620679 6.483734 13.569824 40 1 0 1.211184 10.211473 12.449028 41 1 0 1.827790 9.236218 10.251378 42 1 0 5.324341 8.156846 4.817355 43 1 0 5.589672 6.401071 4.941067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142414 0.000000 3 F 5.944305 5.281892 0.000000 4 O 2.825845 4.925573 4.195733 0.000000 5 H 3.700899 5.050862 4.280377 0.977954 0.000000 6 N 7.612930 7.007784 3.892236 4.855410 4.168336 7 N 5.593100 5.933344 3.868128 2.773017 1.977349 8 N 5.645693 6.166078 2.859905 2.972188 2.558336 9 N 2.566903 5.622783 5.364872 4.194185 5.144329 10 N 9.353686 11.716253 12.327860 11.738952 12.701392 11 C 6.848746 6.460138 4.316548 4.052093 3.211240 12 C 6.916217 6.803318 2.896148 4.281341 3.817118 13 C 4.687181 6.136179 2.740940 2.421688 2.518800 14 C 3.348627 4.910639 2.960827 1.379114 1.911646 15 C 3.679225 3.694941 2.419582 2.480746 2.912010 16 C 3.540095 2.338505 3.597964 2.802617 3.115649 17 C 4.647723 1.341904 3.985916 4.126430 4.326943 18 C 5.580690 2.406724 3.566554 5.044691 5.286238 19 C 5.780727 3.573593 2.345465 4.841776 5.065364 20 C 5.097372 4.063950 1.349290 3.786196 4.021399 21 C 2.868032 4.865537 3.263465 2.399307 3.203552 22 C 1.743670 5.001919 4.685025 2.898282 3.849508 23 C 1.714000 5.961870 7.068261 4.493840 5.398715 24 C 2.543297 6.128475 6.678627 4.928723 5.885580 25 C 3.989245 7.149608 7.739606 6.385055 7.345239 26 C 4.701002 8.000667 9.070966 7.349080 8.294330 27 C 6.077380 9.089021 10.121847 8.683779 9.636095 28 C 6.764636 9.408277 10.017923 9.154477 10.116615 29 C 6.302924 8.707079 8.838965 8.412214 9.366445 30 C 4.986450 7.564660 7.619772 7.026449 7.979743 31 C 8.198176 10.670299 11.282052 10.585334 11.547712 32 H 7.361302 6.704867 5.273425 4.631790 3.698007 33 H 7.418078 7.315745 2.690914 4.967175 4.657740 34 H 2.938450 2.588867 4.475813 2.434894 2.755109 35 H 6.197740 2.678872 4.498667 6.013273 6.304604 36 H 3.744611 5.611689 3.075714 3.328896 4.064860 37 H 2.443643 6.552025 8.098948 5.259958 6.107210 38 H 4.422454 7.989207 9.397840 7.202225 8.113913 39 H 6.774964 9.836894 11.133582 9.477250 10.416203 40 H 7.130775 9.203659 8.992116 9.032942 9.970941 41 H 4.923963 7.171522 6.702688 6.579970 7.507415 42 H 5.269405 6.515902 2.260382 3.356472 3.554542 43 H 4.713479 6.956324 3.797741 2.586286 2.717065 6 7 8 9 10 6 N 0.000000 7 N 2.250873 0.000000 8 N 2.184887 1.350373 0.000000 9 N 8.181499 6.613597 6.142688 0.000000 10 N 15.678333 14.228446 13.668061 7.616840 0.000000 11 C 1.355274 1.320831 2.088385 7.810648 15.411101 12 C 1.322312 2.198661 1.340910 7.190727 14.594395 13 C 3.609406 2.432225 1.454974 4.902535 12.349858 14 C 4.488185 2.864463 2.437902 3.775697 11.377032 15 C 4.915044 3.691419 3.263981 3.598559 10.976421 16 C 5.555132 4.180265 4.192540 4.004722 11.108826 17 C 6.121344 5.107723 5.111228 4.804612 11.347699 18 C 6.360267 5.762314 5.466158 5.077651 11.217149 19 C 5.575631 5.237195 4.670256 5.040325 11.447153 20 C 4.685682 4.161009 3.462009 4.529899 11.490555 21 C 5.774689 4.321753 3.753463 2.410179 9.954810 22 C 7.084736 5.388595 5.041750 1.300414 8.874722 23 C 9.194349 7.251301 7.177673 2.308144 7.767378 24 C 9.301174 7.561565 7.250588 1.377923 6.863668 25 C 10.627651 8.973877 8.578115 2.459796 5.388502 26 C 11.808561 10.038024 9.750156 3.744073 4.831384 27 C 13.042034 11.339196 10.984513 4.881744 3.508969 28 C 13.211480 11.681553 11.180710 5.072408 2.595961 29 C 12.178106 10.792447 10.185331 4.224051 3.509246 30 C 10.850604 9.417948 8.843649 2.837424 4.832674 31 C 14.572343 13.089908 12.553038 6.476730 1.158051 32 H 2.151859 2.100858 3.129016 8.563456 16.166363 33 H 2.153185 3.226271 2.128778 7.334215 14.510204 34 H 5.898162 4.200999 4.476618 4.091037 11.186158 35 H 7.398199 6.846095 6.546784 5.491711 10.936471 36 H 6.015078 4.867744 4.026926 2.571727 9.722450 37 H 10.053801 8.028018 8.068588 3.351854 7.734376 38 H 11.852709 9.954741 9.804426 4.101559 5.634286 39 H 13.955198 12.181291 11.893040 5.848042 3.488643 40 H 12.495790 11.267048 10.558029 4.856940 3.489253 41 H 10.070430 8.787304 8.109462 2.461170 5.650624 42 H 3.932057 3.305331 2.070254 4.946895 12.132876 43 H 4.146500 2.796836 2.086490 5.129932 12.458197 11 12 13 14 15 11 C 0.000000 12 C 2.093202 0.000000 13 C 3.481746 2.537056 0.000000 14 C 4.058453 3.622954 1.516507 0.000000 15 C 4.629094 4.122798 2.682918 1.561366 0.000000 16 C 5.025245 5.057693 3.890840 2.586386 1.481339 17 C 5.716093 5.737940 4.980353 3.820017 2.453993 18 C 6.259707 5.852457 5.294508 4.365797 2.817856 19 C 5.703864 4.906371 4.481259 3.868185 2.423656 20 C 4.781664 3.851749 3.153333 2.666231 1.471633 21 C 5.471300 4.789371 2.596663 1.469609 1.577383 22 C 6.610298 6.175556 3.881355 2.615904 2.671560 23 C 8.506892 8.406158 6.082078 4.783701 4.869846 24 C 8.796995 8.378435 6.037849 4.829543 4.721734 25 C 10.195814 9.648282 7.317607 6.184873 5.961966 26 C 11.282416 10.876676 8.508963 7.333749 7.171676 27 C 12.574005 12.067557 9.712198 8.584488 8.351033 28 C 12.880544 12.164312 9.878345 8.846119 8.503429 29 C 11.951789 11.089524 8.882804 7.930610 7.521804 30 C 10.586848 9.784873 7.552460 6.559113 6.190221 31 C 14.279329 13.502726 11.240408 10.243984 9.865420 32 H 1.080357 3.137547 4.464003 4.873665 5.391226 33 H 3.152830 1.080370 2.872366 4.072032 4.445478 34 H 5.139333 5.500789 4.171216 2.766470 2.224062 35 H 7.321691 6.899805 6.326656 5.359661 3.801197 36 H 5.939107 4.878755 2.758422 2.181333 2.210567 37 H 9.279392 9.328461 7.022090 5.721866 5.844083 38 H 11.212730 10.997556 8.618112 7.390636 7.336078 39 H 13.427938 13.011444 10.634356 9.480860 9.285283 40 H 12.380317 11.365427 9.261171 8.411623 7.930537 41 H 9.909537 8.967342 6.828115 5.931056 5.495740 42 H 4.145151 2.665495 1.087012 2.177695 2.912477 43 H 3.902121 3.166224 1.093301 2.117226 3.553277 16 17 18 19 20 16 C 0.000000 17 C 1.346647 0.000000 18 C 2.416224 1.452839 0.000000 19 C 2.759455 2.369617 1.346266 0.000000 20 C 2.442318 2.733509 2.358221 1.332925 0.000000 21 C 2.635356 3.735164 4.064659 3.639205 2.650568 22 C 3.087478 4.138556 4.661453 4.592107 3.874990 23 C 4.715511 5.576775 6.323229 6.625871 6.135281 24 C 4.817398 5.564394 6.003833 6.184556 5.768632 25 C 6.071847 6.643183 6.894515 7.099793 6.833656 26 C 7.122676 7.669502 8.034489 8.361524 8.126407 27 C 8.332999 8.777377 9.008695 9.334466 9.190382 28 C 8.629220 8.985710 8.991820 9.216063 9.146871 29 C 7.795840 8.137994 7.998621 8.097113 8.029375 30 C 6.487846 6.930982 6.887674 6.959508 6.791746 31 C 9.995369 10.280067 10.202798 10.431018 10.430290 32 H 5.543316 6.152958 6.822363 6.423790 5.614961 33 H 5.554576 6.156180 6.028721 4.912263 3.902754 34 H 1.083000 2.110221 3.400600 3.842218 3.432855 35 H 3.304385 2.190051 1.088604 2.162525 3.331372 36 H 3.477591 4.391384 4.383686 3.707675 2.727690 37 H 5.539603 6.344973 7.180957 7.589025 7.141563 38 H 7.156608 7.768126 8.317571 8.718830 8.429323 39 H 9.183980 9.622393 9.925615 10.316077 10.179220 40 H 8.305945 8.568393 8.250456 8.258225 8.257783 41 H 5.961724 6.391806 6.201484 6.125904 5.945252 42 H 4.316216 5.255702 5.275074 4.260449 2.958952 43 H 4.670138 5.864118 6.283216 5.524459 4.197232 21 22 23 24 25 21 C 0.000000 22 C 1.477888 0.000000 23 C 3.889601 2.424063 0.000000 24 C 3.614026 2.217032 1.368270 0.000000 25 C 4.865917 3.587822 2.540206 1.475287 0.000000 26 C 6.102201 4.724239 3.019867 2.507515 1.401477 27 C 7.286527 5.975786 4.404347 3.778707 2.422206 28 C 7.450451 6.306090 5.208472 4.267722 2.792541 29 C 6.486941 5.517217 4.957031 3.765353 2.422460 30 C 5.124966 4.130729 3.776055 2.486089 1.400832 31 C 8.831095 7.726609 6.622290 5.705621 4.230451 32 H 6.296577 7.324725 9.051512 9.462253 10.890486 33 H 5.004719 6.456789 8.791393 8.601852 9.775994 34 H 2.957390 3.051968 4.255273 4.659691 6.002415 35 H 4.884210 5.288821 6.705702 6.299092 7.004226 36 H 1.085508 2.132940 4.487739 3.915673 4.950023 37 H 4.931369 3.482747 1.080111 2.213478 2.947074 38 H 6.301075 4.845528 2.717182 2.735809 2.163016 39 H 8.232510 6.870975 5.064943 4.654392 3.406360 40 H 6.947153 6.154142 5.900925 4.635256 3.406791 41 H 4.466191 3.731597 4.044840 2.677318 2.147353 42 H 2.751269 4.143645 6.476821 6.202779 7.349860 43 H 3.087848 4.118047 6.093412 6.144192 7.424204 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407571 1.400288 0.000000 29 C 2.790621 2.428174 1.399012 0.000000 30 C 2.415999 2.790800 2.407665 1.386849 0.000000 31 C 3.721542 2.455527 1.437910 2.455444 3.722512 32 H 11.912660 13.231914 13.613459 12.740654 11.365984 33 H 11.063462 12.184718 12.161150 11.011763 9.762493 34 H 6.907773 8.189676 8.657665 7.966219 6.641153 35 H 8.083290 8.941609 8.852414 7.887400 6.904153 36 H 6.278044 7.341187 7.316786 6.223318 4.930999 37 H 2.908216 4.244825 5.285916 5.318237 4.320065 38 H 1.084429 2.132501 3.385393 3.874993 3.404254 39 H 2.148832 1.084074 2.156980 3.408957 3.874854 40 H 3.874827 3.409136 2.155694 1.084229 2.150264 41 H 3.394466 3.874083 3.393340 2.147146 1.083341 42 H 8.623895 9.737520 9.749589 8.651886 7.381836 43 H 8.537997 9.752142 9.986597 9.062820 7.744454 31 32 33 34 35 31 C 0.000000 32 H 15.025698 0.000000 33 H 13.451102 4.169061 0.000000 34 H 10.053941 5.528314 6.132102 0.000000 35 H 9.977127 7.851154 7.019487 4.186155 0.000000 36 H 8.635697 6.862184 4.858301 3.968519 5.133403 37 H 6.628261 9.745824 9.767805 4.951453 7.506099 38 H 4.585972 11.767367 11.282892 6.780671 8.423452 39 H 2.674241 14.044754 13.168087 8.960270 9.836124 40 H 2.674257 13.215431 11.189080 8.595576 8.080964 41 H 4.599727 10.738978 8.872768 6.263874 6.265733 42 H 11.057891 5.194333 2.568163 4.800169 6.249409 43 H 11.348785 4.809997 3.514285 4.755775 7.300718 36 37 38 39 40 36 H 0.000000 37 H 5.559909 0.000000 38 H 6.635060 2.237036 0.000000 39 H 8.344301 4.693824 2.458873 0.000000 40 H 6.539448 6.341875 4.959173 4.302086 0.000000 41 H 4.117252 4.796064 4.296771 4.958151 2.482135 42 H 2.485499 7.481252 8.864430 10.712063 8.909657 43 H 3.242247 6.967246 8.584343 10.631592 9.489984 41 42 43 41 H 0.000000 42 H 6.551299 0.000000 43 H 7.098536 1.780014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278519 0.0637767 0.0619370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4957164250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.002337 0.001319 -0.000897 Rot= 1.000000 -0.000026 -0.000001 0.000075 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= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 763 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2606 612. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408592 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011208 -0.000002948 -0.000000512 2 9 0.000004077 -0.000001192 0.000000126 3 9 -0.000001816 0.000003151 0.000005063 4 8 0.000004412 -0.000013371 -0.000017941 5 1 -0.000004502 0.000003130 0.000006959 6 7 0.000011337 0.000007009 -0.000008734 7 7 0.000005428 -0.000000277 -0.000002354 8 7 -0.000009438 0.000008840 -0.000005700 9 7 -0.000001566 -0.000004336 -0.000000483 10 7 -0.000000425 -0.000001218 -0.000002160 11 6 -0.000013738 -0.000005256 0.000014689 12 6 0.000003383 -0.000004112 0.000009656 13 6 0.000002850 -0.000006848 0.000000319 14 6 0.000006005 0.000037307 -0.000000860 15 6 -0.000004715 -0.000031162 -0.000017461 16 6 0.000002853 0.000011616 0.000003073 17 6 -0.000010779 0.000005370 -0.000004521 18 6 0.000003279 -0.000016747 0.000007156 19 6 0.000006080 0.000017841 -0.000014866 20 6 -0.000000129 0.000003847 0.000009601 21 6 -0.000003349 -0.000002387 0.000018270 22 6 0.000013686 0.000003391 -0.000000333 23 6 0.000010065 -0.000000794 -0.000005191 24 6 -0.000005322 0.000000044 0.000001668 25 6 0.000000648 0.000002999 0.000003626 26 6 0.000003371 -0.000001471 -0.000009603 27 6 -0.000000376 0.000008660 0.000009345 28 6 -0.000000420 -0.000010051 -0.000009188 29 6 -0.000001779 0.000001108 0.000006318 30 6 -0.000001765 -0.000013074 -0.000003949 31 6 -0.000002597 -0.000005002 0.000009931 32 1 0.000001558 0.000003864 -0.000003194 33 1 -0.000001981 0.000004776 0.000001942 34 1 0.000000051 -0.000000794 -0.000001131 35 1 0.000002189 0.000002747 0.000004500 36 1 -0.000003168 0.000005329 -0.000002332 37 1 -0.000001393 0.000001597 -0.000000072 38 1 -0.000001674 -0.000001874 0.000000329 39 1 -0.000000612 -0.000002251 -0.000001449 40 1 -0.000000730 -0.000003620 0.000001137 41 1 0.000000172 -0.000000836 -0.000001102 42 1 -0.000000192 -0.000001176 0.000001522 43 1 0.000002231 -0.000001832 -0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037307 RMS 0.000007738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012732 RMS 0.000003604 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= -1.07D-08 DEPred=-1.45D-08 R= 7.40D-01 Trust test= 7.40D-01 RLast= 4.75D-03 DXMaxT set to 3.37D-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 --- 0.00002 0.00147 0.00207 0.00583 0.00985 Eigenvalues --- 0.01391 0.01485 0.01525 0.01699 0.01795 Eigenvalues --- 0.01809 0.01880 0.01905 0.02019 0.02073 Eigenvalues --- 0.02097 0.02145 0.02150 0.02182 0.02187 Eigenvalues --- 0.02205 0.02210 0.02234 0.02322 0.02433 Eigenvalues --- 0.02510 0.02529 0.02572 0.02622 0.02679 Eigenvalues --- 0.03102 0.03266 0.04707 0.04935 0.05721 Eigenvalues --- 0.05830 0.05983 0.06570 0.06908 0.07108 Eigenvalues --- 0.08513 0.09150 0.09384 0.10583 0.12605 Eigenvalues --- 0.13039 0.14696 0.15866 0.15970 0.15971 Eigenvalues --- 0.16001 0.16006 0.16049 0.16078 0.16223 Eigenvalues --- 0.16594 0.17110 0.17969 0.20016 0.21487 Eigenvalues --- 0.22011 0.22430 0.22789 0.23025 0.23832 Eigenvalues --- 0.23952 0.24249 0.24659 0.24714 0.25022 Eigenvalues --- 0.25260 0.25753 0.26071 0.27705 0.27962 Eigenvalues --- 0.29859 0.30311 0.31303 0.31675 0.33142 Eigenvalues --- 0.33399 0.34042 0.34531 0.34785 0.34991 Eigenvalues --- 0.35040 0.35140 0.35294 0.35348 0.35431 Eigenvalues --- 0.35453 0.35511 0.35607 0.35772 0.35933 Eigenvalues --- 0.36032 0.36532 0.37381 0.40124 0.42012 Eigenvalues --- 0.42499 0.43792 0.45700 0.45791 0.46604 Eigenvalues --- 0.46746 0.47911 0.48372 0.49060 0.50502 Eigenvalues --- 0.50755 0.51812 0.51998 0.53019 0.54832 Eigenvalues --- 0.55023 0.56710 0.58324 0.59924 0.64370 Eigenvalues --- 0.65848 0.73898 1.29855 Eigenvalue 1 is 2.02D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50582 0.50371 0.47749 0.47539 0.06161 D90 D92 D4 D99 D84 1 0.06107 0.05897 -0.05088 -0.04482 0.03443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.09373953D-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: 0.85412 0.39062 -0.24474 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00208054 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000315 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 3.29506 0.00001 -0.00001 0.00001 0.00001 3.29506 R2 3.23899 -0.00000 -0.00000 -0.00000 -0.00000 3.23899 R3 2.53583 -0.00000 0.00000 -0.00002 -0.00001 2.53582 R4 2.54979 -0.00000 0.00000 0.00001 0.00002 2.54981 R5 1.84807 -0.00001 0.00000 -0.00000 -0.00000 1.84806 R6 2.60615 0.00001 -0.00001 0.00000 -0.00001 2.60614 R7 2.56110 0.00001 -0.00000 0.00001 0.00001 2.56110 R8 2.49881 0.00000 -0.00000 -0.00001 -0.00001 2.49880 R9 2.55184 -0.00000 0.00000 0.00001 0.00001 2.55184 R10 2.49601 -0.00001 0.00000 -0.00000 -0.00000 2.49601 R11 2.53395 -0.00001 0.00000 0.00001 0.00001 2.53396 R12 2.74950 -0.00001 -0.00000 -0.00000 -0.00001 2.74950 R13 2.45743 0.00000 -0.00001 0.00000 -0.00001 2.45742 R14 2.60390 -0.00000 0.00001 0.00000 0.00001 2.60391 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86578 -0.00001 0.00000 0.00001 0.00001 2.86580 R19 2.05416 -0.00000 -0.00000 -0.00000 -0.00001 2.05415 R20 2.06604 0.00000 -0.00000 -0.00000 -0.00000 2.06604 R21 2.95055 -0.00001 0.00005 -0.00000 0.00005 2.95060 R22 2.77716 0.00001 -0.00001 -0.00000 -0.00002 2.77714 R23 2.79932 -0.00001 -0.00001 -0.00002 -0.00003 2.79930 R24 2.78098 0.00001 -0.00001 -0.00001 -0.00002 2.78096 R25 2.98082 0.00001 -0.00002 0.00003 0.00001 2.98083 R26 2.54479 -0.00000 0.00000 0.00001 0.00001 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74547 -0.00000 -0.00001 -0.00001 -0.00002 2.74545 R29 2.54407 0.00001 0.00001 0.00002 0.00003 2.54410 R30 2.05716 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51886 0.00000 0.00000 0.00001 0.00001 2.51888 R32 2.79280 -0.00000 0.00001 -0.00000 0.00001 2.79281 R33 2.05131 0.00000 0.00000 -0.00000 0.00000 2.05131 R34 2.58565 -0.00000 0.00001 -0.00000 0.00001 2.58566 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00001 2.04111 R36 2.78789 0.00000 0.00001 0.00000 0.00002 2.78790 R37 2.64841 -0.00000 0.00001 0.00000 0.00001 2.64841 R38 2.64719 -0.00001 0.00001 0.00000 0.00001 2.64720 R39 2.61838 0.00001 -0.00001 0.00000 -0.00001 2.61837 R40 2.04927 0.00000 -0.00001 -0.00000 -0.00001 2.04926 R41 2.64616 -0.00001 0.00001 -0.00000 0.00000 2.64616 R42 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R43 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R44 2.71726 0.00001 -0.00001 -0.00000 -0.00001 2.71725 R45 2.62077 0.00001 0.00000 -0.00000 -0.00000 2.62076 R46 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04722 0.00000 -0.00001 -0.00000 -0.00001 2.04721 A1 1.55371 -0.00000 -0.00000 0.00000 -0.00000 1.55371 A2 1.87037 0.00000 0.00001 -0.00000 0.00001 1.87038 A3 1.79481 -0.00000 -0.00000 -0.00000 -0.00000 1.79481 A4 1.79504 -0.00000 -0.00000 0.00001 0.00000 1.79504 A5 1.91222 0.00001 0.00000 -0.00001 -0.00001 1.91221 A6 2.09748 -0.00001 -0.00001 -0.00001 -0.00002 2.09746 A7 2.27346 -0.00000 0.00001 0.00002 0.00003 2.27349 A8 1.94966 0.00000 0.00001 0.00001 0.00002 1.94967 A9 1.99852 0.00000 0.00000 -0.00000 0.00000 1.99852 A10 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A11 2.12496 0.00000 -0.00000 0.00000 -0.00000 2.12496 A12 1.92416 -0.00000 -0.00000 0.00001 0.00001 1.92417 A13 2.21701 0.00000 0.00000 0.00001 0.00001 2.21702 A14 2.14201 -0.00000 -0.00000 -0.00001 -0.00002 2.14199 A15 1.92404 -0.00001 -0.00000 0.00000 -0.00000 1.92404 A16 1.88826 0.00000 0.00001 0.00001 0.00002 1.88828 A17 1.90421 0.00000 -0.00000 -0.00000 -0.00001 1.90420 A18 1.96326 0.00000 0.00001 0.00000 0.00001 1.96327 A19 1.87320 0.00000 -0.00001 -0.00001 -0.00002 1.87318 A20 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A21 1.97962 -0.00001 0.00000 -0.00002 -0.00002 1.97961 A22 2.00565 -0.00000 0.00001 -0.00001 -0.00000 2.00565 A23 2.00220 0.00001 0.00001 0.00000 0.00001 2.00221 A24 2.11712 0.00001 -0.00001 0.00000 -0.00001 2.11711 A25 2.10856 0.00000 0.00000 0.00002 0.00002 2.10858 A26 2.03165 0.00000 -0.00003 -0.00001 -0.00004 2.03161 A27 2.14736 -0.00000 -0.00001 0.00001 -0.00000 2.14735 A28 1.94775 0.00000 0.00001 0.00001 0.00002 1.94777 A29 2.07620 0.00000 -0.00002 0.00002 0.00001 2.07620 A30 2.10696 -0.00001 0.00005 -0.00004 0.00001 2.10697 A31 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 A32 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A33 2.09767 -0.00000 0.00000 -0.00001 -0.00000 2.09767 A34 2.10960 -0.00000 -0.00000 0.00001 0.00000 2.10960 A35 2.07417 0.00001 -0.00000 0.00001 0.00000 2.07417 A36 2.08189 -0.00000 0.00000 -0.00001 -0.00001 2.08188 A37 2.01807 0.00001 0.00001 0.00004 0.00005 2.01813 A38 2.06505 -0.00000 -0.00000 -0.00003 -0.00003 2.06502 A39 2.18075 -0.00001 -0.00000 -0.00001 -0.00001 2.18074 A40 2.15255 -0.00001 -0.00001 -0.00006 -0.00007 2.15248 A41 2.06053 0.00000 -0.00000 -0.00002 -0.00003 2.06051 A42 2.12858 -0.00000 -0.00001 -0.00002 -0.00003 2.12856 A43 2.08563 0.00000 0.00002 0.00005 0.00006 2.08569 A44 2.18378 0.00001 -0.00002 0.00002 0.00000 2.18378 A45 2.03209 -0.00000 0.00001 -0.00000 0.00000 2.03209 A46 2.12785 0.00000 -0.00003 0.00003 0.00000 2.12785 A47 1.93510 0.00000 0.00001 -0.00002 -0.00001 1.93509 A48 1.94974 -0.00000 0.00001 -0.00002 -0.00001 1.94973 A49 1.99281 -0.00000 -0.00000 -0.00001 -0.00001 1.99281 A50 2.19234 0.00001 -0.00001 0.00001 -0.00000 2.19234 A51 2.09796 -0.00001 0.00001 -0.00001 0.00001 2.09797 A52 1.93218 0.00000 0.00001 0.00000 0.00001 1.93220 A53 2.09928 0.00000 -0.00007 0.00002 -0.00005 2.09923 A54 2.25172 -0.00000 0.00006 -0.00003 0.00004 2.25175 A55 1.99636 -0.00000 -0.00002 -0.00000 -0.00002 1.99634 A56 2.07817 -0.00000 -0.00002 0.00000 -0.00002 2.07815 A57 2.20864 0.00000 0.00004 -0.00000 0.00004 2.20869 A58 2.11672 0.00000 0.00002 0.00000 0.00003 2.11675 A59 2.08748 -0.00000 -0.00000 -0.00001 -0.00001 2.08748 A60 2.07898 -0.00000 -0.00002 0.00000 -0.00002 2.07896 A61 2.10670 0.00000 0.00001 -0.00000 0.00001 2.10670 A62 2.10152 0.00000 0.00003 0.00000 0.00003 2.10155 A63 2.07497 -0.00000 -0.00004 -0.00000 -0.00004 2.07493 A64 2.08713 0.00000 0.00001 -0.00000 0.00001 2.08713 A65 2.10223 -0.00000 0.00000 0.00000 0.00000 2.10223 A66 2.09383 -0.00000 -0.00001 -0.00000 -0.00001 2.09382 A67 2.09999 -0.00000 -0.00001 0.00000 -0.00001 2.09999 A68 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A69 2.09231 0.00000 0.00001 -0.00000 0.00001 2.09232 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09340 -0.00000 -0.00000 -0.00000 -0.00001 2.09339 A72 2.10250 0.00000 0.00000 0.00000 0.00000 2.10251 A73 2.10629 0.00000 0.00001 -0.00000 0.00001 2.10630 A74 2.07833 -0.00000 -0.00001 -0.00001 -0.00001 2.07832 A75 2.09856 -0.00000 -0.00000 0.00001 0.00000 2.09856 A76 3.14163 0.00001 -0.00000 0.00002 0.00001 3.14164 A77 3.14175 -0.00000 0.00001 -0.00000 0.00001 3.14176 D1 0.00863 -0.00000 0.00001 -0.00001 0.00000 0.00864 D2 3.13752 -0.00000 0.00002 0.00003 0.00005 3.13757 D3 -0.00855 0.00000 0.00005 -0.00000 0.00005 -0.00850 D4 3.13550 0.00000 0.00037 -0.00001 0.00035 3.13585 D5 -0.89796 -0.00000 0.00010 0.00001 0.00011 -0.89785 D6 1.64402 -0.00000 0.00010 -0.00002 0.00008 1.64409 D7 2.86351 0.00000 0.00008 -0.00001 0.00007 2.86358 D8 -0.00666 -0.00000 0.00000 -0.00001 -0.00001 -0.00667 D9 3.13459 0.00000 -0.00000 -0.00000 -0.00001 3.13458 D10 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D11 -3.13164 0.00000 -0.00001 0.00001 0.00000 -3.13164 D12 -0.00128 -0.00000 0.00000 -0.00001 -0.00000 -0.00129 D13 3.13349 -0.00000 -0.00004 0.00005 0.00001 3.13351 D14 0.00502 0.00000 -0.00000 0.00001 0.00001 0.00502 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D17 3.13452 -0.00000 0.00001 -0.00001 -0.00000 3.13452 D18 -3.13668 -0.00000 0.00005 -0.00006 -0.00002 -3.13669 D19 0.00065 -0.00000 0.00006 -0.00007 -0.00002 0.00063 D20 -0.82704 -0.00000 -0.00010 -0.00010 -0.00020 -0.82724 D21 -2.98047 -0.00000 -0.00011 -0.00011 -0.00023 -2.98069 D22 1.22582 -0.00000 -0.00011 -0.00012 -0.00023 1.22559 D23 2.30614 0.00000 -0.00015 -0.00003 -0.00019 2.30595 D24 0.15271 0.00000 -0.00017 -0.00004 -0.00021 0.15250 D25 -1.92419 0.00000 -0.00017 -0.00005 -0.00021 -1.92440 D26 -0.00612 0.00000 -0.00007 0.00001 -0.00006 -0.00618 D27 -3.13577 -0.00000 -0.00008 -0.00003 -0.00010 -3.13587 D28 -0.00073 0.00000 0.00011 -0.00001 0.00010 -0.00063 D29 -3.13864 -0.00000 -0.00005 -0.00002 -0.00007 -3.13871 D30 1.20800 -0.00000 -0.00002 0.00005 0.00003 1.20804 D31 -1.29135 0.00000 -0.00002 0.00009 0.00007 -1.29128 D32 -2.59525 -0.00000 0.00000 0.00006 0.00007 -2.59519 D33 -2.96606 -0.00000 -0.00001 0.00007 0.00006 -2.96600 D34 0.81777 0.00000 -0.00001 0.00011 0.00009 0.81787 D35 -0.48613 -0.00000 0.00001 0.00008 0.00009 -0.48604 D36 -0.86391 0.00000 -0.00001 0.00006 0.00006 -0.86386 D37 2.91992 0.00001 -0.00001 0.00010 0.00009 2.92001 D38 1.61601 -0.00000 0.00001 0.00007 0.00009 1.61610 D39 -0.03936 0.00000 0.00001 -0.00002 -0.00001 -0.03937 D40 -2.55956 0.00000 0.00006 -0.00004 0.00001 -2.55955 D41 2.45118 -0.00000 0.00001 -0.00006 -0.00005 2.45113 D42 -0.06902 -0.00000 0.00006 -0.00009 -0.00003 -0.06905 D43 0.07380 0.00000 -0.00002 0.00004 0.00002 0.07382 D44 2.66956 0.00000 -0.00002 0.00003 0.00001 2.66957 D45 -2.39821 0.00001 -0.00004 0.00003 -0.00001 -2.39821 D46 0.19755 0.00001 -0.00004 0.00002 -0.00001 0.19754 D47 -2.86909 0.00000 0.00010 0.00006 0.00016 -2.86894 D48 0.28780 0.00000 0.00011 0.00004 0.00015 0.28795 D49 -0.28010 0.00000 0.00005 0.00008 0.00013 -0.27998 D50 2.87679 0.00000 0.00006 0.00006 0.00012 2.87691 D51 2.30096 -0.00000 0.00012 0.00006 0.00019 2.30115 D52 -0.82533 -0.00000 0.00014 0.00004 0.00018 -0.82515 D53 0.06043 -0.00000 -0.00011 -0.00014 -0.00025 0.06017 D54 3.06556 0.00000 -0.00011 -0.00007 -0.00018 3.06538 D55 -2.48581 -0.00000 -0.00005 -0.00016 -0.00021 -2.48602 D56 0.51933 -0.00000 -0.00005 -0.00009 -0.00014 0.51919 D57 1.22753 -0.00000 -0.00011 -0.00016 -0.00027 1.22726 D58 -2.05052 -0.00000 -0.00010 -0.00009 -0.00020 -2.05072 D59 -0.20709 -0.00000 -0.00003 -0.00004 -0.00007 -0.20716 D60 -2.55882 -0.00000 -0.00002 -0.00003 -0.00004 -2.55887 D61 2.32191 -0.00001 0.00004 -0.00005 -0.00000 2.32191 D62 -0.02983 -0.00000 0.00005 -0.00003 0.00002 -0.02980 D63 3.13385 0.00000 -0.00000 -0.00002 -0.00002 3.13383 D64 -0.21013 0.00000 -0.00001 -0.00003 -0.00005 -0.21018 D65 -0.02315 0.00000 -0.00002 0.00000 -0.00001 -0.02316 D66 2.91605 0.00000 -0.00003 -0.00001 -0.00004 2.91601 D67 -2.83446 0.00000 -0.00003 -0.00000 -0.00003 -2.83450 D68 0.50647 0.00000 -0.00004 -0.00003 -0.00007 0.50640 D69 0.50539 0.00000 -0.00002 0.00001 -0.00001 0.50538 D70 -2.43686 0.00000 -0.00003 -0.00001 -0.00004 -2.43690 D71 -0.26955 -0.00000 0.00001 -0.00003 -0.00002 -0.26957 D72 2.65773 -0.00000 0.00003 -0.00001 0.00002 2.65775 D73 2.74753 0.00000 0.00003 0.00014 0.00017 2.74770 D74 -0.25210 0.00000 0.00002 0.00007 0.00009 -0.25200 D75 -0.10837 -0.00000 0.00035 -0.00031 0.00004 -0.10833 D76 3.01981 -0.00000 0.00035 -0.00027 0.00009 3.01990 D77 1.21131 -0.00000 0.00036 -0.00029 0.00007 1.21137 D78 -1.94370 -0.00000 0.00036 -0.00025 0.00012 -1.94358 D79 -2.72594 -0.00000 0.00035 -0.00031 0.00004 -2.72590 D80 0.40224 -0.00000 0.00035 -0.00026 0.00009 0.40233 D81 0.00720 -0.00000 -0.00010 0.00001 -0.00009 0.00711 D82 -3.13841 -0.00000 0.00007 0.00002 0.00009 -3.13831 D83 -3.13712 0.00000 -0.00045 0.00002 -0.00043 -3.13755 D84 0.00046 0.00000 -0.00028 0.00003 -0.00025 0.00021 D85 -3.09558 -0.00000 -0.00349 -0.00004 -0.00352 -3.09911 D86 0.04727 -0.00000 -0.00348 -0.00004 -0.00352 0.04376 D87 0.05019 -0.00000 -0.00367 -0.00004 -0.00372 0.04648 D88 -3.09014 -0.00000 -0.00367 -0.00005 -0.00371 -3.09385 D89 -3.13754 -0.00000 -0.00020 -0.00000 -0.00020 -3.13774 D90 0.00727 -0.00000 -0.00044 -0.00001 -0.00045 0.00682 D91 0.00280 -0.00000 -0.00020 0.00000 -0.00020 0.00259 D92 -3.13558 -0.00000 -0.00044 -0.00001 -0.00045 -3.13603 D93 3.13822 0.00000 0.00015 0.00001 0.00016 3.13838 D94 -0.00260 0.00000 0.00013 0.00000 0.00013 -0.00247 D95 -0.00213 0.00000 0.00016 0.00000 0.00016 -0.00197 D96 3.14023 0.00000 0.00013 0.00000 0.00013 3.14036 D97 -0.00144 -0.00000 0.00010 -0.00000 0.00010 -0.00134 D98 -3.14147 -0.00000 -0.00001 -0.00001 -0.00002 -3.14149 D99 3.13698 0.00000 0.00034 0.00001 0.00035 3.13733 D100 -0.00304 0.00000 0.00022 -0.00000 0.00022 -0.00282 D101 -0.00061 0.00000 0.00004 0.00000 0.00004 -0.00057 D102 -3.14120 -0.00000 -0.00002 -0.00000 -0.00002 -3.14122 D103 3.13943 0.00000 0.00016 0.00001 0.00016 3.13959 D104 -0.00116 0.00000 0.00010 0.00000 0.00010 -0.00106 D105 0.00126 0.00000 -0.00008 0.00000 -0.00008 0.00118 D106 -3.14119 -0.00000 -0.00005 0.00000 -0.00005 -3.14124 D107 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14135 D108 -0.00060 0.00000 0.00000 0.00001 0.00001 -0.00059 D109 0.00013 -0.00000 -0.00002 -0.00000 -0.00003 0.00010 D110 3.14095 -0.00000 0.00001 -0.00000 0.00000 3.14095 D111 -3.14060 -0.00000 -0.00005 -0.00000 -0.00005 -3.14065 D112 0.00022 -0.00000 -0.00002 -0.00000 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.011833 0.000006 NO RMS Displacement 0.002081 0.000004 NO Predicted change in Energy=-8.072706D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.664269 5.295760 7.303400 2 9 0 -1.114298 7.901001 3.848257 3 9 0 3.878987 9.622969 3.882238 4 8 0 3.123672 5.624771 4.906028 5 1 0 3.265111 5.387619 3.967866 6 7 0 5.249532 7.464577 0.947412 7 7 0 4.351196 6.057718 2.457437 8 7 0 4.950287 7.095508 3.080014 9 7 0 2.055076 7.543897 8.479030 10 7 0 -0.393076 9.417622 15.444051 11 6 0 4.553739 6.325016 1.179894 12 6 0 5.477447 7.923457 2.166420 13 6 0 4.940918 7.181232 4.532427 14 6 0 3.543131 6.929031 5.063841 15 6 0 2.417764 8.002876 4.928374 16 6 0 1.063775 7.500188 4.599225 17 6 0 0.113211 8.345913 4.158038 18 6 0 0.335461 9.778300 4.255945 19 6 0 1.621325 10.173221 4.200635 20 6 0 2.650412 9.341990 4.364174 21 6 0 3.077887 7.579248 6.296923 22 6 0 2.302295 6.917274 7.366694 23 6 0 1.023708 5.517843 8.877615 24 6 0 1.328685 6.764245 9.352634 25 6 0 0.954423 7.319221 10.667330 26 6 0 0.260046 6.550062 11.610932 27 6 0 -0.089507 7.084831 12.840435 28 6 0 0.256774 8.407542 13.142653 29 6 0 0.951902 9.186106 12.211060 30 6 0 1.295906 8.640543 10.983311 31 6 0 -0.103269 8.967027 14.417377 32 1 0 4.186542 5.676050 0.398114 33 1 0 6.002505 8.829249 2.432980 34 1 0 0.839268 6.448771 4.729638 35 1 0 -0.499044 10.411253 4.552651 36 1 0 3.702437 8.376247 6.688150 37 1 0 0.468329 4.724799 9.356433 38 1 0 -0.010284 5.523304 11.390334 39 1 0 -0.626538 6.486087 13.567293 40 1 0 1.217220 10.209482 12.451602 41 1 0 1.833667 9.234193 10.253919 42 1 0 5.324049 8.157811 4.817195 43 1 0 5.590061 6.402150 4.941020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142541 0.000000 3 F 5.944247 5.281971 0.000000 4 O 2.825863 4.925494 4.195741 0.000000 5 H 3.700935 5.050803 4.280463 0.977953 0.000000 6 N 7.612915 7.007404 3.892333 4.855390 4.168312 7 N 5.593167 5.933270 3.868340 2.773059 1.977374 8 N 5.645707 6.165891 2.859949 2.972191 2.558317 9 N 2.566896 5.622856 5.364671 4.194197 5.144348 10 N 9.353748 11.716772 12.327539 11.738960 12.701420 11 C 6.848777 6.459918 4.316764 4.052100 3.211241 12 C 6.916190 6.802954 2.896109 4.281316 3.817081 13 C 4.687188 6.136106 2.740899 2.421680 2.518750 14 C 3.348631 4.910602 2.960792 1.379111 1.911650 15 C 3.679264 3.694928 2.419561 2.480764 2.912068 16 C 3.540150 2.338505 3.598012 2.802587 3.115676 17 C 4.647852 1.341897 3.985976 4.126376 4.326909 18 C 5.580849 2.406712 3.566561 5.044654 5.286200 19 C 5.780884 3.573624 2.345461 4.841800 5.065392 20 C 5.097402 4.063947 1.349299 3.786199 4.021438 21 C 2.868036 4.865584 3.263321 2.399306 3.203559 22 C 1.743672 5.002021 4.684888 2.898293 3.849531 23 C 1.713998 5.961958 7.068130 4.493861 5.398747 24 C 2.543309 6.128502 6.678441 4.928761 5.885623 25 C 3.989273 7.149673 7.739367 6.385093 7.345283 26 C 4.701058 7.998311 9.070402 7.349303 8.294464 27 C 6.077438 9.087111 10.121284 8.683957 9.636206 28 C 6.764695 9.408624 10.017633 9.154502 10.116656 29 C 6.302966 8.709601 8.839002 8.412086 9.366412 30 C 4.986482 7.567363 7.619889 7.026306 7.979708 31 C 8.198234 10.670748 11.281745 10.585347 11.547744 32 H 7.361349 6.704685 5.273697 4.631804 3.698021 33 H 7.418007 7.315295 2.690663 4.967124 4.657683 34 H 2.938420 2.588866 4.475881 2.434870 2.755186 35 H 6.197969 2.678820 4.498666 6.013265 6.304580 36 H 3.744605 5.611755 3.075489 3.328896 4.064860 37 H 2.443606 6.552325 8.098856 5.259934 6.107207 38 H 4.422548 7.984686 9.397084 7.202653 8.114163 39 H 6.775029 9.833593 11.132838 9.477524 10.416360 40 H 7.130814 9.207747 8.992386 9.032709 9.970857 41 H 4.923974 7.176378 6.703193 6.579664 7.507304 42 H 5.269397 6.515912 2.260319 3.356463 3.554511 43 H 4.713469 6.956229 3.797693 2.586236 2.716927 6 7 8 9 10 6 N 0.000000 7 N 2.250875 0.000000 8 N 2.184892 1.350377 0.000000 9 N 8.181450 6.613658 6.142693 0.000000 10 N 15.678200 14.228465 13.667961 7.616811 0.000000 11 C 1.355277 1.320829 2.088388 7.810658 15.411080 12 C 1.322308 2.198661 1.340914 7.190669 14.594213 13 C 3.609413 2.432208 1.454971 4.902580 12.349756 14 C 4.488163 2.864523 2.437903 3.775697 11.376976 15 C 4.914951 3.691522 3.263959 3.598522 10.976419 16 C 5.554959 4.180324 4.192463 4.004682 11.108971 17 C 6.121003 5.107680 5.111062 4.804690 11.348083 18 C 6.359859 5.762247 5.465968 5.077802 11.217601 19 C 5.575312 5.237203 4.670128 5.040451 11.447408 20 C 4.685549 4.161100 3.461961 4.529857 11.490527 21 C 5.774640 4.321807 3.753451 2.410183 9.954755 22 C 7.084697 5.388658 5.041751 1.300409 8.874709 23 C 9.194318 7.251367 7.177689 2.308134 7.767473 24 C 9.301143 7.561646 7.250620 1.377927 6.863690 25 C 10.627601 8.973951 8.578132 2.459792 5.388516 26 C 11.808555 10.038246 9.750509 3.744149 4.831384 27 C 13.041992 11.339376 10.984783 4.881786 3.508972 28 C 13.211386 11.681601 11.180662 5.072391 2.595958 29 C 12.177974 10.792366 10.184973 4.223966 3.509245 30 C 10.850499 9.417871 8.843287 2.837321 4.832672 31 C 14.572227 13.089938 12.552960 6.476705 1.158052 32 H 2.151861 2.100855 3.129018 8.563480 16.166400 33 H 2.153187 3.226267 2.128773 7.334101 14.509914 34 H 5.898096 4.201126 4.476606 4.090896 11.186214 35 H 7.397756 6.846022 6.546605 5.491968 10.937144 36 H 6.015041 4.867791 4.026918 2.571742 9.722320 37 H 10.053752 8.028043 8.068559 3.351853 7.734578 38 H 11.852799 9.955137 9.805127 4.101731 5.634258 39 H 13.955180 12.181553 11.893502 5.848114 3.488642 40 H 12.495617 11.266867 10.557428 4.856818 3.489247 41 H 10.070291 8.787097 8.108774 2.460966 5.650620 42 H 3.932092 3.305342 2.070262 4.946929 12.132713 43 H 4.146519 2.796713 2.086481 5.130031 12.458116 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481737 2.537075 0.000000 14 C 4.058474 3.622914 1.516514 0.000000 15 C 4.629116 4.122664 2.682943 1.561392 0.000000 16 C 5.025207 5.057489 3.890814 2.586367 1.481324 17 C 5.715913 5.737598 4.980302 3.819998 2.453988 18 C 6.259483 5.852057 5.294473 4.365796 2.817849 19 C 5.703737 4.906031 4.481270 3.868233 2.423699 20 C 4.781677 3.851556 3.153348 2.666243 1.471623 21 C 5.471309 4.789303 2.596680 1.469601 1.577387 22 C 6.610315 6.175503 3.881375 2.615902 2.671566 23 C 8.506912 8.406122 6.082109 4.783703 4.869834 24 C 8.797021 8.378404 6.037922 4.829562 4.721691 25 C 10.195831 9.648229 7.317665 6.184881 5.961909 26 C 11.282420 10.876869 8.509652 7.333939 7.170982 27 C 12.573992 12.067678 9.712748 8.584623 8.350444 28 C 12.880545 12.164187 9.878311 8.846092 8.503411 29 C 11.951807 11.089167 8.882183 7.930422 7.522386 30 C 10.586885 9.784531 7.551795 6.558919 6.190916 31 C 14.279317 13.502569 11.240334 10.243939 9.865412 32 H 1.080357 3.137544 4.463989 4.873699 5.391285 33 H 3.152829 1.080370 2.872387 4.071950 4.445251 34 H 5.139387 5.500681 4.171202 2.766445 2.224048 35 H 7.321438 6.899396 6.326661 5.359698 3.801212 36 H 5.939120 4.878700 2.758448 2.181328 2.210566 37 H 9.279390 9.328395 7.022048 5.721835 5.844125 38 H 11.212767 10.998023 8.619398 7.391031 7.334890 39 H 13.427914 13.011709 10.635253 9.481088 9.284360 40 H 12.380341 11.364876 9.260106 8.411316 7.931543 41 H 9.909593 8.966760 6.826795 5.930679 5.497157 42 H 4.145175 2.665532 1.087009 2.177706 2.912535 43 H 3.902049 3.166301 1.093299 2.117218 3.553302 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.416211 1.452829 0.000000 19 C 2.759500 2.369658 1.346279 0.000000 20 C 2.442315 2.733505 2.358194 1.332933 0.000000 21 C 2.635352 3.735226 4.064766 3.639326 2.650569 22 C 3.087492 4.138668 4.661615 4.592258 3.874991 23 C 4.715498 5.576863 6.323370 6.625996 6.135260 24 C 4.817332 5.564430 6.003936 6.184646 5.768575 25 C 6.071788 6.643239 6.894638 7.099874 6.833575 26 C 7.121289 7.667612 8.032623 8.360195 8.125528 27 C 8.331875 8.775845 9.007155 9.333341 9.189610 28 C 8.629294 8.985974 8.992149 9.216252 9.146824 29 C 7.797107 8.140055 8.000909 8.098730 8.030121 30 C 6.489287 6.933248 6.890166 6.961299 6.792620 31 C 9.995485 10.280403 10.203202 10.431248 10.430256 32 H 5.543328 6.152822 6.822180 6.423710 5.615020 33 H 5.554284 6.155747 6.028207 4.911782 3.902427 34 H 1.083000 2.110222 3.400584 3.842263 3.432860 35 H 3.304372 2.190024 1.088606 2.162531 3.331354 36 H 3.477590 4.391462 4.383823 3.707813 2.727688 37 H 5.539709 6.345226 7.181261 7.589266 7.141610 38 H 7.154079 7.764566 8.314087 8.716401 8.427846 39 H 9.182146 9.619785 9.922969 10.314171 10.178015 40 H 8.308048 8.571752 8.254224 8.260937 8.259121 41 H 5.964485 6.395997 6.206155 6.129364 5.947082 42 H 4.316239 5.255731 5.275130 4.260539 2.959028 43 H 4.670094 5.864057 6.283195 5.524492 4.197255 21 22 23 24 25 21 C 0.000000 22 C 1.477891 0.000000 23 C 3.889603 2.424061 0.000000 24 C 3.614042 2.217045 1.368273 0.000000 25 C 4.865919 3.587830 2.540245 1.475296 0.000000 26 C 6.102306 4.724318 3.019881 2.507544 1.401481 27 C 7.286589 5.975838 4.404389 3.778730 2.422213 28 C 7.450421 6.306089 5.208560 4.267747 2.792558 29 C 6.486819 5.517159 4.957133 3.765365 2.422471 30 C 5.124844 4.130664 3.776149 2.486096 1.400837 31 C 8.831050 7.726600 6.622379 5.705643 4.230464 32 H 6.296604 7.324761 9.051545 9.462290 10.890519 33 H 5.004593 6.456681 8.791310 8.601769 9.775880 34 H 2.957326 3.051885 4.255156 4.659521 6.002260 35 H 4.884381 5.289066 6.705934 6.299293 7.004464 36 H 1.085508 2.132937 4.487741 3.915702 4.950027 37 H 4.931356 3.482735 1.080108 2.213497 2.947162 38 H 6.301313 4.845705 2.717155 2.735872 2.163033 39 H 8.232621 6.871056 5.064967 4.654420 3.406367 40 H 6.946963 6.154048 5.901043 4.635266 3.406802 41 H 4.465954 3.731460 4.044936 2.677306 2.147347 42 H 2.751286 4.143655 6.476833 6.202835 7.349895 43 H 3.087888 4.118089 6.093468 6.144328 7.424338 26 27 28 29 30 26 C 0.000000 27 C 1.385584 0.000000 28 C 2.407574 1.400290 0.000000 29 C 2.790617 2.428169 1.399011 0.000000 30 C 2.415993 2.790792 2.407663 1.386848 0.000000 31 C 3.721538 2.455524 1.437906 2.455446 3.722511 32 H 11.912537 13.231803 13.613500 12.740843 11.366194 33 H 11.063694 12.184856 12.160935 11.011211 9.761959 34 H 6.906371 8.188542 8.657650 7.967268 6.642349 35 H 8.081110 8.939808 8.852923 7.890339 6.907289 36 H 6.278438 7.341472 7.316706 6.222849 4.930482 37 H 2.908218 4.244903 5.286096 5.318458 4.320262 38 H 1.084424 2.132472 3.385376 3.874986 3.404259 39 H 2.148831 1.084075 2.156977 3.408951 3.874846 40 H 3.874824 3.409131 2.155689 1.084229 2.150266 41 H 3.394455 3.874071 3.393336 2.147143 1.083338 42 H 8.624607 9.738083 9.749507 8.651144 7.381054 43 H 8.539242 9.753169 9.986607 9.061811 7.743349 31 32 33 34 35 31 C 0.000000 32 H 15.025735 0.000000 33 H 13.450844 4.169061 0.000000 34 H 10.053968 5.528421 6.131911 0.000000 35 H 9.977737 7.850927 7.018966 4.186128 0.000000 36 H 8.635587 6.862213 4.858188 3.968459 5.133620 37 H 6.628451 9.745843 9.767692 4.951455 7.506523 38 H 4.585942 11.767140 11.283488 6.778134 8.419313 39 H 2.674232 14.044542 13.168430 8.958466 9.832952 40 H 2.674258 13.215728 11.188243 8.597356 8.085771 41 H 4.599726 10.739334 8.871881 6.266186 6.271480 42 H 11.057762 5.194356 2.568192 4.800182 6.249512 43 H 11.348742 4.809894 3.514425 4.755722 7.300749 36 37 38 39 40 36 H 0.000000 37 H 5.559880 0.000000 38 H 6.635821 2.236835 0.000000 39 H 8.344779 4.693848 2.458835 0.000000 40 H 6.538688 6.342133 4.959165 4.302079 0.000000 41 H 4.116198 4.796276 4.296778 4.958140 2.482138 42 H 2.485520 7.481195 8.865771 10.713000 8.908399 43 H 3.242321 6.967174 8.586611 10.633237 9.488222 41 42 43 41 H 0.000000 42 H 6.549758 0.000000 43 H 7.096327 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278442 0.0637743 0.0619395 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4905868569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.002662 -0.001945 0.001286 Rot= 1.000000 0.000039 -0.000017 -0.000107 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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1294. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3176 1141. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408594 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009109 -0.000001753 -0.000000394 2 9 0.000000350 -0.000003062 -0.000000673 3 9 -0.000004645 0.000000960 0.000005515 4 8 0.000003761 -0.000012901 -0.000016731 5 1 -0.000005066 0.000002902 0.000005790 6 7 0.000009379 0.000005106 -0.000009319 7 7 0.000004815 0.000000513 -0.000000041 8 7 -0.000010224 0.000005628 -0.000010000 9 7 -0.000002326 -0.000002505 0.000001498 10 7 -0.000000422 -0.000002259 -0.000003412 11 6 -0.000013233 -0.000004575 0.000013509 12 6 0.000004812 -0.000002163 0.000016109 13 6 0.000000221 -0.000006212 0.000002164 14 6 0.000009717 0.000039166 -0.000003225 15 6 -0.000007082 -0.000033299 -0.000015608 16 6 0.000000574 0.000010537 0.000001884 17 6 -0.000003698 0.000008147 -0.000002448 18 6 0.000001897 -0.000015928 0.000005913 19 6 0.000003466 0.000014196 -0.000012182 20 6 0.000007248 0.000008091 0.000006598 21 6 -0.000003951 -0.000002704 0.000020695 22 6 0.000011515 0.000001543 -0.000002237 23 6 0.000007177 0.000001091 -0.000002979 24 6 -0.000003609 0.000000362 0.000000015 25 6 0.000000108 0.000004018 0.000004100 26 6 0.000004503 -0.000001429 -0.000012073 27 6 -0.000000579 0.000011084 0.000009659 28 6 -0.000000256 -0.000012729 -0.000010252 29 6 -0.000003242 0.000001700 0.000007523 30 6 -0.000001469 -0.000016863 -0.000005479 31 6 -0.000002125 -0.000002643 0.000012524 32 1 0.000001643 0.000003672 -0.000003553 33 1 -0.000001661 0.000005194 0.000001042 34 1 0.000000076 -0.000001124 -0.000001697 35 1 0.000002980 0.000003461 0.000004283 36 1 -0.000002427 0.000005722 -0.000003169 37 1 -0.000001628 0.000000505 -0.000000047 38 1 -0.000001009 -0.000003270 -0.000000085 39 1 -0.000000368 -0.000002456 -0.000001539 40 1 -0.000000423 -0.000003729 0.000000960 41 1 0.000001220 -0.000000059 -0.000001776 42 1 -0.000000360 -0.000000179 0.000001186 43 1 0.000003450 -0.000001756 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039166 RMS 0.000007903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012841 RMS 0.000003711 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.38D-08 DEPred=-8.07D-09 R= 1.71D+00 Trust test= 1.71D+00 RLast= 7.38D-03 DXMaxT set to 3.37D-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 --- 0.00004 0.00159 0.00192 0.00425 0.00832 Eigenvalues --- 0.01288 0.01468 0.01510 0.01686 0.01796 Eigenvalues --- 0.01810 0.01870 0.01917 0.02013 0.02075 Eigenvalues --- 0.02097 0.02146 0.02149 0.02182 0.02186 Eigenvalues --- 0.02205 0.02209 0.02232 0.02271 0.02408 Eigenvalues --- 0.02475 0.02512 0.02535 0.02573 0.02688 Eigenvalues --- 0.03104 0.03252 0.04497 0.04986 0.05730 Eigenvalues --- 0.05811 0.05972 0.06544 0.06707 0.07072 Eigenvalues --- 0.08487 0.08679 0.09260 0.10720 0.12660 Eigenvalues --- 0.13175 0.15554 0.15847 0.15894 0.15965 Eigenvalues --- 0.16002 0.16005 0.16047 0.16081 0.16222 Eigenvalues --- 0.16505 0.16997 0.17834 0.20370 0.21181 Eigenvalues --- 0.22020 0.22273 0.22857 0.22964 0.23835 Eigenvalues --- 0.24022 0.24219 0.24623 0.24768 0.25020 Eigenvalues --- 0.25586 0.25963 0.26093 0.27461 0.27841 Eigenvalues --- 0.29767 0.30220 0.31378 0.31547 0.32784 Eigenvalues --- 0.33370 0.33969 0.34467 0.34896 0.34972 Eigenvalues --- 0.34992 0.35204 0.35295 0.35361 0.35433 Eigenvalues --- 0.35451 0.35529 0.35616 0.35853 0.35940 Eigenvalues --- 0.36043 0.36587 0.37383 0.40128 0.42043 Eigenvalues --- 0.42498 0.43562 0.45655 0.45773 0.46551 Eigenvalues --- 0.46761 0.47750 0.48232 0.48960 0.50415 Eigenvalues --- 0.50596 0.51872 0.52012 0.53563 0.54803 Eigenvalues --- 0.55108 0.56865 0.58110 0.59833 0.64329 Eigenvalues --- 0.66354 0.68880 1.29861 Eigenvalue 1 is 4.43D-05 Eigenvector: D88 D87 D86 D85 D83 1 -0.50935 -0.50494 -0.47842 -0.47401 -0.06211 D90 D92 D4 D99 D84 1 -0.06164 -0.05726 0.05208 0.04334 -0.03244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.93619622D-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: 3.00000 -1.66464 -0.33536 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00432590 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29506 0.00000 0.00001 0.00001 0.00002 3.29508 R2 3.23899 -0.00000 -0.00001 -0.00001 -0.00001 3.23897 R3 2.53582 0.00000 -0.00003 -0.00002 -0.00004 2.53578 R4 2.54981 -0.00001 0.00003 0.00001 0.00005 2.54985 R5 1.84806 -0.00001 -0.00000 -0.00001 -0.00001 1.84805 R6 2.60614 0.00001 -0.00002 0.00001 -0.00001 2.60614 R7 2.56110 0.00001 0.00001 0.00002 0.00003 2.56113 R8 2.49880 0.00001 -0.00002 -0.00000 -0.00002 2.49878 R9 2.55184 -0.00000 0.00001 0.00000 0.00002 2.55186 R10 2.49601 -0.00001 -0.00001 -0.00001 -0.00002 2.49598 R11 2.53396 -0.00001 0.00002 -0.00000 0.00002 2.53398 R12 2.74950 -0.00001 -0.00001 -0.00002 -0.00003 2.74946 R13 2.45742 0.00000 -0.00001 0.00000 -0.00001 2.45741 R14 2.60391 -0.00000 0.00001 -0.00000 0.00001 2.60392 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86580 -0.00001 0.00003 -0.00000 0.00003 2.86582 R19 2.05415 -0.00000 -0.00001 -0.00001 -0.00001 2.05414 R20 2.06604 0.00000 -0.00001 -0.00000 -0.00001 2.06603 R21 2.95060 -0.00001 0.00005 0.00001 0.00007 2.95067 R22 2.77714 0.00001 -0.00002 -0.00003 -0.00005 2.77709 R23 2.79930 -0.00000 -0.00003 -0.00005 -0.00008 2.79922 R24 2.78096 0.00001 -0.00003 -0.00003 -0.00007 2.78090 R25 2.98083 0.00001 0.00002 0.00009 0.00012 2.98095 R26 2.54480 -0.00000 0.00001 0.00001 0.00002 2.54482 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74545 -0.00000 -0.00001 -0.00005 -0.00006 2.74539 R29 2.54410 0.00001 0.00003 0.00006 0.00009 2.54419 R30 2.05717 0.00000 0.00001 0.00001 0.00001 2.05718 R31 2.51888 0.00000 0.00002 0.00004 0.00006 2.51894 R32 2.79281 -0.00000 0.00001 -0.00003 -0.00003 2.79278 R33 2.05131 0.00000 0.00000 0.00000 0.00000 2.05132 R34 2.58566 -0.00000 0.00001 0.00000 0.00001 2.58568 R35 2.04111 0.00000 -0.00001 -0.00000 -0.00001 2.04109 R36 2.78790 -0.00000 0.00002 0.00000 0.00002 2.78793 R37 2.64841 -0.00000 0.00001 -0.00000 0.00001 2.64842 R38 2.64720 -0.00001 0.00002 -0.00000 0.00001 2.64721 R39 2.61837 0.00001 -0.00001 0.00001 0.00000 2.61838 R40 2.04926 0.00000 -0.00002 0.00000 -0.00002 2.04925 R41 2.64616 -0.00001 0.00000 -0.00001 -0.00001 2.64616 R42 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R43 2.64375 -0.00000 -0.00000 0.00000 0.00000 2.64375 R44 2.71725 0.00001 -0.00001 0.00001 -0.00001 2.71724 R45 2.62076 0.00001 -0.00001 0.00000 -0.00001 2.62075 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04721 0.00000 -0.00001 0.00000 -0.00001 2.04720 A1 1.55371 -0.00000 -0.00000 -0.00001 -0.00001 1.55371 A2 1.87038 0.00000 0.00002 0.00000 0.00002 1.87040 A3 1.79481 -0.00000 -0.00000 -0.00000 -0.00001 1.79480 A4 1.79504 -0.00000 0.00000 -0.00001 -0.00001 1.79504 A5 1.91221 0.00001 -0.00002 0.00002 -0.00000 1.91221 A6 2.09746 -0.00001 -0.00004 -0.00003 -0.00007 2.09738 A7 2.27349 -0.00000 0.00006 0.00002 0.00008 2.27357 A8 1.94967 0.00000 0.00003 -0.00001 0.00002 1.94970 A9 1.99852 0.00000 0.00000 0.00001 0.00001 1.99854 A10 2.15970 -0.00000 0.00000 -0.00001 -0.00001 2.15969 A11 2.12496 0.00000 -0.00000 0.00001 0.00000 2.12496 A12 1.92417 -0.00000 0.00001 -0.00001 0.00001 1.92417 A13 2.21702 0.00000 0.00002 0.00002 0.00004 2.21706 A14 2.14199 0.00000 -0.00004 -0.00001 -0.00005 2.14194 A15 1.92404 -0.00001 0.00001 -0.00006 -0.00005 1.92398 A16 1.88828 0.00000 0.00003 0.00003 0.00005 1.88833 A17 1.90420 0.00000 -0.00001 0.00000 -0.00001 1.90419 A18 1.96327 0.00000 -0.00000 0.00002 0.00002 1.96329 A19 1.87318 0.00000 -0.00002 0.00000 -0.00002 1.87316 A20 1.91030 -0.00000 0.00000 0.00001 0.00001 1.91032 A21 1.97961 -0.00001 -0.00001 -0.00002 -0.00003 1.97957 A22 2.00565 -0.00000 0.00002 -0.00003 -0.00001 2.00564 A23 2.00221 0.00000 0.00002 -0.00002 0.00001 2.00222 A24 2.11711 0.00001 -0.00003 0.00001 -0.00003 2.11708 A25 2.10858 -0.00000 0.00001 0.00005 0.00006 2.10864 A26 2.03161 0.00000 -0.00004 -0.00002 -0.00007 2.03155 A27 2.14735 -0.00001 0.00003 0.00001 0.00004 2.14739 A28 1.94777 0.00000 0.00002 0.00004 0.00005 1.94782 A29 2.07620 0.00000 -0.00001 0.00007 0.00006 2.07627 A30 2.10697 -0.00001 0.00001 -0.00010 -0.00009 2.10688 A31 2.10003 0.00000 0.00001 0.00000 0.00001 2.10004 A32 2.08539 -0.00000 -0.00001 0.00002 0.00001 2.08540 A33 2.09767 -0.00000 -0.00000 -0.00002 -0.00002 2.09765 A34 2.10960 -0.00000 0.00002 -0.00001 0.00001 2.10961 A35 2.07417 0.00001 -0.00000 0.00002 0.00002 2.07419 A36 2.08188 -0.00000 -0.00002 -0.00002 -0.00004 2.08184 A37 2.01813 0.00001 0.00007 0.00012 0.00019 2.01832 A38 2.06502 -0.00000 -0.00006 -0.00005 -0.00011 2.06492 A39 2.18074 -0.00001 -0.00000 -0.00005 -0.00005 2.18068 A40 2.15248 -0.00001 -0.00010 -0.00018 -0.00028 2.15220 A41 2.06051 -0.00000 -0.00003 -0.00006 -0.00009 2.06042 A42 2.12856 -0.00000 -0.00005 -0.00005 -0.00009 2.12846 A43 2.08569 0.00000 0.00009 0.00013 0.00022 2.08591 A44 2.18378 0.00001 0.00001 0.00001 0.00002 2.18380 A45 2.03209 -0.00000 0.00001 -0.00000 0.00001 2.03211 A46 2.12785 0.00000 0.00003 0.00009 0.00012 2.12796 A47 1.93509 0.00000 0.00001 -0.00005 -0.00004 1.93505 A48 1.94973 -0.00000 -0.00004 -0.00002 -0.00006 1.94967 A49 1.99281 -0.00000 -0.00001 0.00001 -0.00001 1.99280 A50 2.19234 0.00001 0.00001 -0.00000 0.00000 2.19234 A51 2.09797 -0.00001 0.00001 -0.00000 0.00000 2.09798 A52 1.93220 0.00000 0.00002 0.00001 0.00002 1.93222 A53 2.09923 0.00000 -0.00007 0.00003 -0.00004 2.09919 A54 2.25175 -0.00000 0.00005 -0.00004 0.00002 2.25177 A55 1.99634 -0.00000 -0.00003 0.00000 -0.00003 1.99631 A56 2.07815 -0.00000 -0.00004 -0.00000 -0.00004 2.07811 A57 2.20869 0.00000 0.00007 0.00000 0.00007 2.20876 A58 2.11675 0.00000 0.00004 0.00001 0.00005 2.11680 A59 2.08748 -0.00000 -0.00001 -0.00002 -0.00003 2.08745 A60 2.07896 -0.00000 -0.00003 0.00001 -0.00002 2.07894 A61 2.10670 -0.00000 0.00001 -0.00001 0.00000 2.10671 A62 2.10155 0.00000 0.00005 0.00002 0.00006 2.10161 A63 2.07493 -0.00000 -0.00006 -0.00001 -0.00006 2.07487 A64 2.08713 0.00000 0.00001 0.00000 0.00001 2.08714 A65 2.10223 -0.00000 0.00001 -0.00000 0.00000 2.10223 A66 2.09382 0.00000 -0.00002 0.00000 -0.00001 2.09381 A67 2.09999 -0.00000 -0.00001 0.00001 -0.00000 2.09998 A68 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09087 A69 2.09232 -0.00000 0.00002 -0.00001 0.00001 2.09233 A70 2.08728 -0.00000 0.00000 -0.00001 -0.00000 2.08728 A71 2.09339 0.00000 -0.00002 0.00000 -0.00001 2.09338 A72 2.10251 0.00000 0.00001 0.00001 0.00002 2.10253 A73 2.10630 0.00000 0.00002 0.00000 0.00002 2.10632 A74 2.07832 -0.00000 -0.00003 -0.00001 -0.00004 2.07828 A75 2.09856 0.00000 0.00001 0.00001 0.00002 2.09858 A76 3.14164 0.00000 0.00003 0.00004 0.00007 3.14171 A77 3.14176 -0.00000 0.00003 -0.00002 0.00001 3.14177 D1 0.00864 -0.00000 0.00002 0.00001 0.00003 0.00867 D2 3.13757 -0.00000 0.00009 0.00006 0.00015 3.13772 D3 -0.00850 0.00000 0.00007 -0.00003 0.00004 -0.00846 D4 3.13585 0.00000 0.00066 -0.00002 0.00064 3.13650 D5 -0.89785 -0.00000 0.00022 -0.00012 0.00010 -0.89776 D6 1.64409 -0.00000 0.00017 -0.00019 -0.00002 1.64408 D7 2.86358 0.00000 0.00019 -0.00016 0.00003 2.86361 D8 -0.00667 -0.00000 -0.00001 -0.00002 -0.00003 -0.00670 D9 3.13458 0.00000 -0.00001 0.00000 -0.00001 3.13458 D10 0.00546 0.00000 0.00000 -0.00000 0.00000 0.00546 D11 -3.13164 0.00000 0.00001 0.00006 0.00007 -3.13157 D12 -0.00129 -0.00000 -0.00000 -0.00003 -0.00004 -0.00132 D13 3.13351 -0.00000 0.00005 0.00009 0.00014 3.13365 D14 0.00502 0.00000 0.00001 0.00004 0.00004 0.00507 D15 -3.13624 -0.00000 0.00001 0.00001 0.00002 -3.13622 D16 -0.00281 -0.00000 -0.00000 0.00002 0.00002 -0.00278 D17 3.13452 -0.00000 -0.00001 -0.00003 -0.00004 3.13448 D18 -3.13669 -0.00000 -0.00007 -0.00011 -0.00018 -3.13687 D19 0.00063 -0.00000 -0.00007 -0.00017 -0.00024 0.00039 D20 -0.82724 0.00000 -0.00036 -0.00005 -0.00041 -0.82765 D21 -2.98069 0.00000 -0.00038 -0.00005 -0.00043 -2.98113 D22 1.22559 -0.00000 -0.00039 -0.00008 -0.00047 1.22512 D23 2.30595 0.00000 -0.00029 0.00010 -0.00019 2.30576 D24 0.15250 0.00000 -0.00031 0.00010 -0.00021 0.15229 D25 -1.92440 0.00000 -0.00032 0.00007 -0.00025 -1.92465 D26 -0.00618 0.00000 -0.00010 0.00001 -0.00009 -0.00628 D27 -3.13587 0.00000 -0.00017 -0.00003 -0.00021 -3.13607 D28 -0.00063 -0.00000 0.00016 -0.00003 0.00013 -0.00051 D29 -3.13871 -0.00000 -0.00019 -0.00008 -0.00027 -3.13897 D30 1.20804 -0.00000 0.00001 0.00020 0.00021 1.20825 D31 -1.29128 0.00000 0.00004 0.00029 0.00033 -1.29096 D32 -2.59519 -0.00000 0.00005 0.00021 0.00026 -2.59493 D33 -2.96600 -0.00000 0.00005 0.00020 0.00025 -2.96575 D34 0.81787 0.00000 0.00008 0.00029 0.00037 0.81824 D35 -0.48604 -0.00000 0.00009 0.00021 0.00030 -0.48574 D36 -0.86386 0.00000 0.00003 0.00023 0.00027 -0.86359 D37 2.92001 0.00001 0.00006 0.00032 0.00038 2.92039 D38 1.61610 -0.00000 0.00007 0.00024 0.00031 1.61642 D39 -0.03937 0.00000 0.00001 -0.00008 -0.00007 -0.03944 D40 -2.55955 0.00000 0.00000 -0.00014 -0.00014 -2.55968 D41 2.45113 -0.00000 -0.00003 -0.00017 -0.00020 2.45093 D42 -0.06905 -0.00000 -0.00004 -0.00022 -0.00026 -0.06931 D43 0.07382 0.00000 0.00003 0.00012 0.00015 0.07397 D44 2.66957 0.00000 -0.00002 0.00008 0.00006 2.66963 D45 -2.39821 0.00001 0.00000 0.00011 0.00011 -2.39810 D46 0.19754 0.00001 -0.00005 0.00007 0.00002 0.19756 D47 -2.86894 0.00000 0.00012 0.00015 0.00028 -2.86866 D48 0.28795 0.00000 0.00011 0.00009 0.00020 0.28816 D49 -0.27998 0.00000 0.00014 0.00019 0.00033 -0.27964 D50 2.87691 0.00000 0.00013 0.00013 0.00026 2.87717 D51 2.30115 -0.00000 0.00016 0.00018 0.00034 2.30149 D52 -0.82515 -0.00000 0.00015 0.00012 0.00027 -0.82488 D53 0.06017 0.00000 -0.00023 -0.00033 -0.00056 0.05962 D54 3.06538 0.00000 -0.00014 -0.00017 -0.00032 3.06507 D55 -2.48602 -0.00000 -0.00022 -0.00037 -0.00058 -2.48660 D56 0.51919 -0.00000 -0.00013 -0.00021 -0.00034 0.51885 D57 1.22726 -0.00000 -0.00024 -0.00041 -0.00065 1.22660 D58 -2.05072 -0.00000 -0.00015 -0.00025 -0.00041 -2.05113 D59 -0.20716 -0.00000 -0.00007 -0.00006 -0.00013 -0.20728 D60 -2.55887 -0.00000 -0.00004 -0.00006 -0.00011 -2.55897 D61 2.32191 -0.00000 -0.00004 -0.00002 -0.00006 2.32184 D62 -0.02980 -0.00000 -0.00001 -0.00003 -0.00004 -0.02985 D63 3.13383 0.00000 -0.00002 -0.00004 -0.00007 3.13377 D64 -0.21018 0.00000 -0.00005 -0.00007 -0.00012 -0.21030 D65 -0.02316 0.00000 -0.00001 0.00002 0.00001 -0.02316 D66 2.91601 0.00000 -0.00004 -0.00001 -0.00005 2.91597 D67 -2.83450 0.00000 -0.00004 -0.00001 -0.00005 -2.83455 D68 0.50640 0.00000 -0.00010 -0.00011 -0.00020 0.50620 D69 0.50538 0.00000 -0.00002 0.00002 0.00000 0.50539 D70 -2.43690 0.00000 -0.00007 -0.00008 -0.00015 -2.43705 D71 -0.26957 -0.00000 0.00000 -0.00006 -0.00006 -0.26963 D72 2.65775 -0.00000 0.00006 0.00005 0.00011 2.65785 D73 2.74770 0.00000 0.00016 0.00032 0.00048 2.74818 D74 -0.25200 0.00000 0.00007 0.00016 0.00023 -0.25177 D75 -0.10833 -0.00000 -0.00019 -0.00084 -0.00103 -0.10936 D76 3.01990 -0.00000 -0.00011 -0.00079 -0.00090 3.01900 D77 1.21137 -0.00001 -0.00015 -0.00080 -0.00094 1.21043 D78 -1.94358 -0.00000 -0.00007 -0.00075 -0.00082 -1.94440 D79 -2.72590 -0.00000 -0.00016 -0.00080 -0.00096 -2.72686 D80 0.40233 -0.00000 -0.00007 -0.00076 -0.00083 0.40150 D81 0.00711 -0.00000 -0.00014 0.00004 -0.00010 0.00700 D82 -3.13831 0.00000 0.00023 0.00009 0.00032 -3.13799 D83 -3.13755 0.00000 -0.00080 0.00003 -0.00077 -3.13832 D84 0.00021 0.00000 -0.00043 0.00008 -0.00035 -0.00013 D85 -3.09911 0.00000 -0.00646 -0.00003 -0.00648 -3.10559 D86 0.04376 -0.00000 -0.00648 -0.00005 -0.00654 0.03722 D87 0.04648 -0.00000 -0.00685 -0.00008 -0.00693 0.03955 D88 -3.09385 -0.00000 -0.00687 -0.00011 -0.00698 -3.10083 D89 -3.13774 -0.00000 -0.00039 -0.00002 -0.00040 -3.13814 D90 0.00682 -0.00000 -0.00083 -0.00002 -0.00085 0.00597 D91 0.00259 0.00000 -0.00037 0.00001 -0.00035 0.00224 D92 -3.13603 0.00000 -0.00081 0.00001 -0.00080 -3.13683 D93 3.13838 0.00000 0.00032 0.00002 0.00034 3.13872 D94 -0.00247 0.00000 0.00025 0.00002 0.00027 -0.00220 D95 -0.00197 -0.00000 0.00030 -0.00001 0.00029 -0.00168 D96 3.14036 -0.00000 0.00023 -0.00001 0.00022 3.14058 D97 -0.00134 -0.00000 0.00018 -0.00001 0.00017 -0.00117 D98 -3.14149 0.00000 -0.00003 -0.00001 -0.00004 -3.14153 D99 3.13733 -0.00000 0.00062 -0.00001 0.00061 3.13794 D100 -0.00282 -0.00000 0.00041 -0.00001 0.00040 -0.00242 D101 -0.00057 0.00000 0.00008 0.00000 0.00008 -0.00048 D102 -3.14122 0.00000 -0.00003 0.00000 -0.00003 -3.14125 D103 3.13959 0.00000 0.00029 0.00000 0.00030 3.13989 D104 -0.00106 0.00000 0.00018 0.00000 0.00018 -0.00088 D105 0.00118 -0.00000 -0.00015 -0.00000 -0.00015 0.00104 D106 -3.14124 0.00000 -0.00009 0.00001 -0.00008 -3.14133 D107 -3.14135 -0.00000 -0.00004 0.00000 -0.00004 -3.14139 D108 -0.00059 0.00000 0.00002 0.00002 0.00003 -0.00056 D109 0.00010 0.00000 -0.00004 0.00000 -0.00004 0.00006 D110 3.14095 0.00000 0.00002 0.00000 0.00003 3.14098 D111 -3.14065 -0.00000 -0.00010 -0.00001 -0.00011 -3.14076 D112 0.00020 -0.00000 -0.00003 -0.00001 -0.00004 0.00016 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.024776 0.000006 NO RMS Displacement 0.004326 0.000004 NO Predicted change in Energy=-2.733160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.664408 5.296134 7.303575 2 9 0 -1.114607 7.896253 3.845929 3 9 0 3.876940 9.623800 3.882255 4 8 0 3.125080 5.625065 4.906834 5 1 0 3.267056 5.387588 3.968845 6 7 0 5.249727 7.465562 0.947861 7 7 0 4.352815 6.058217 2.458300 8 7 0 4.950500 7.097019 3.080559 9 7 0 2.054536 7.544473 8.479041 10 7 0 -0.390066 9.417162 15.445493 11 6 0 4.555262 6.325244 1.180695 12 6 0 5.476836 7.925225 2.166712 13 6 0 4.940854 7.183147 4.532929 14 6 0 3.543182 6.929818 5.064151 15 6 0 2.416752 8.002483 4.927768 16 6 0 1.063476 7.498196 4.598318 17 6 0 0.112253 8.342638 4.156065 18 6 0 0.332963 9.775281 4.253225 19 6 0 1.618418 10.171757 4.198421 20 6 0 2.648216 9.341592 4.363162 21 6 0 3.076933 7.580151 6.296761 22 6 0 2.301849 6.917896 7.366707 23 6 0 1.023928 5.518090 8.877832 24 6 0 1.328439 6.764653 9.352747 25 6 0 0.954447 7.319517 10.667583 26 6 0 0.253646 6.552767 11.608397 27 6 0 -0.095116 7.087327 12.838216 28 6 0 0.258275 8.407444 13.143513 29 6 0 0.959594 9.183678 12.214618 30 6 0 1.302807 8.638329 10.986557 31 6 0 -0.100956 8.966690 14.418566 32 1 0 4.189006 5.675513 0.399112 33 1 0 6.000684 8.831787 2.433038 34 1 0 0.839987 6.446634 4.729296 35 1 0 -0.502475 10.407477 4.548946 36 1 0 3.700535 8.378002 6.687767 37 1 0 0.469404 4.724641 9.356957 38 1 0 -0.022766 5.528188 11.385256 39 1 0 -0.637167 6.490467 13.562893 40 1 0 1.230331 10.205075 12.457519 41 1 0 1.845344 9.230165 10.259235 42 1 0 5.323072 8.160126 4.817524 43 1 0 5.590598 6.404729 4.941822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.141873 0.000000 3 F 5.943855 5.282165 0.000000 4 O 2.825973 4.925318 4.195823 0.000000 5 H 3.700982 5.050492 4.280764 0.977945 0.000000 6 N 7.612886 7.006357 3.892712 4.855412 4.168370 7 N 5.593299 5.932672 3.868784 2.773135 1.977464 8 N 5.645835 6.165232 2.860047 2.972219 2.558356 9 N 2.566895 5.624317 5.364252 4.194145 5.144340 10 N 9.353853 11.721263 12.327145 11.738806 12.701396 11 C 6.848778 6.459021 4.317292 4.052133 3.211300 12 C 6.916219 6.802038 2.896190 4.281327 3.817121 13 C 4.687472 6.135886 2.740816 2.421665 2.518695 14 C 3.348691 4.910505 2.960710 1.379108 1.911653 15 C 3.678967 3.694882 2.419486 2.480782 2.912082 16 C 3.539578 2.338500 3.598126 2.802501 3.115552 17 C 4.647278 1.341875 3.986127 4.126255 4.326678 18 C 5.580335 2.406677 3.566558 5.044543 5.285983 19 C 5.780640 3.573737 2.345450 4.841930 5.065469 20 C 5.097022 4.063910 1.349324 3.786232 4.021516 21 C 2.868036 4.865748 3.262875 2.399287 3.203541 22 C 1.743682 5.002523 4.684467 2.898292 3.849537 23 C 1.713991 5.962302 7.067695 4.493896 5.398779 24 C 2.543330 6.129767 6.678013 4.928765 5.885656 25 C 3.989320 7.151823 7.738950 6.385063 7.345311 26 C 4.701156 7.995810 9.069331 7.349606 8.294639 27 C 6.077545 9.085976 10.120284 8.684163 9.636341 28 C 6.764786 9.412289 10.017243 9.154402 10.116661 29 C 6.303023 8.717496 8.839281 8.411704 9.366294 30 C 4.986520 7.575166 7.620263 7.025914 7.979591 31 C 8.198328 10.674923 11.281369 10.585216 11.547733 32 H 7.361327 6.703771 5.274338 4.631851 3.698092 33 H 7.417969 7.314290 2.690317 4.967075 4.657674 34 H 2.937726 2.588855 4.476041 2.434779 2.755091 35 H 6.197515 2.678653 4.498655 6.013210 6.304376 36 H 3.744722 5.611926 3.074740 3.328894 4.064852 37 H 2.443566 6.552835 8.098482 5.259940 6.107218 38 H 4.422728 7.977550 9.395571 7.203351 8.114545 39 H 6.775156 9.829729 11.131472 9.477910 10.416576 40 H 7.130867 9.218941 8.993196 9.032132 9.970658 41 H 4.923948 7.188263 6.704342 6.578956 7.507042 42 H 5.269604 6.515929 2.260170 3.356439 3.554494 43 H 4.714004 6.955962 3.797595 2.586094 2.716636 6 7 8 9 10 6 N 0.000000 7 N 2.250888 0.000000 8 N 2.184894 1.350386 0.000000 9 N 8.181330 6.613651 6.142511 0.000000 10 N 15.677926 14.228304 13.667344 7.616724 0.000000 11 C 1.355293 1.320818 2.088380 7.810634 15.411057 12 C 1.322295 2.198673 1.340922 7.190453 14.593576 13 C 3.609415 2.432148 1.454953 4.902366 12.348829 14 C 4.488114 2.864552 2.437855 3.775625 11.376712 15 C 4.914641 3.691448 3.263729 3.598960 10.977344 16 C 5.554422 4.180069 4.192075 4.005540 11.111094 17 C 6.120088 5.107186 5.110470 4.806002 11.351569 18 C 6.358837 5.761730 5.465334 5.079157 11.221314 19 C 5.574589 5.236999 4.669732 5.041481 11.449893 20 C 4.685257 4.161095 3.461747 4.530183 11.491515 21 C 5.774505 4.321799 3.753349 2.410169 9.954596 22 C 7.084597 5.388690 5.041677 1.300404 8.874656 23 C 9.194263 7.251457 7.177699 2.308120 7.767645 24 C 9.301069 7.561700 7.250527 1.377933 6.863717 25 C 10.627500 8.973968 8.577929 2.459779 5.388530 26 C 11.808516 10.038528 9.750932 3.744269 4.831400 27 C 13.041893 11.339569 10.984999 4.881843 3.508991 28 C 13.211195 11.681520 11.180216 5.072333 2.595956 29 C 12.177725 10.792044 10.183934 4.223793 3.509223 30 C 10.850299 9.417574 8.842291 2.837120 4.832650 31 C 14.571997 13.089815 12.552421 6.476635 1.158054 32 H 2.151867 2.100845 3.129011 8.563541 16.166676 33 H 2.153197 3.226267 2.128753 7.333718 14.508906 34 H 5.897735 4.200983 4.476344 4.091573 11.188116 35 H 7.396655 6.845488 6.546008 5.493700 10.942033 36 H 6.014904 4.867778 4.026820 2.571526 9.721658 37 H 10.053708 8.028124 8.068554 3.351840 7.734902 38 H 11.852924 9.955761 9.806253 4.102032 5.634230 39 H 13.955120 12.181903 11.894085 5.848225 3.488665 40 H 12.495308 11.266354 10.555902 4.856583 3.489194 41 H 10.070022 8.786539 8.107139 2.460570 5.650601 42 H 3.932186 3.305353 2.070279 4.946622 12.131522 43 H 4.146478 2.796437 2.086454 5.129784 12.456734 11 12 13 14 15 11 C 0.000000 12 C 2.093194 0.000000 13 C 3.481687 2.537112 0.000000 14 C 4.058453 3.622845 1.516529 0.000000 15 C 4.628921 4.122319 2.682965 1.561427 0.000000 16 C 5.024792 5.056956 3.890706 2.586309 1.481282 17 C 5.715157 5.736768 4.980144 3.819941 2.453965 18 C 6.258674 5.851126 5.294341 4.365749 2.817800 19 C 5.703278 4.905317 4.481324 3.868381 2.423847 20 C 4.781556 3.851180 3.153395 2.666271 1.471588 21 C 5.471232 4.789146 2.596713 1.469574 1.577449 22 C 6.610284 6.175371 3.881367 2.615878 2.671695 23 C 8.506923 8.406059 6.082180 4.783700 4.869822 24 C 8.797039 8.378259 6.037825 4.829537 4.721979 25 C 10.195856 9.647989 7.317378 6.184809 5.962403 26 C 11.282403 10.877076 8.510555 7.334192 7.170181 27 C 12.573964 12.067714 9.713289 8.584760 8.349981 28 C 12.880553 12.163720 9.877632 8.845908 8.504204 29 C 11.951859 11.088264 8.880367 7.929943 7.524408 30 C 10.586961 9.783696 7.549984 6.558444 6.193068 31 C 14.279314 13.502013 11.239515 10.243713 9.866296 32 H 1.080355 3.137533 4.463931 4.873701 5.391141 33 H 3.152834 1.080371 2.872420 4.071800 4.444772 34 H 5.139122 5.500313 4.171106 2.766380 2.224015 35 H 7.320549 6.898461 6.326641 5.359746 3.801235 36 H 5.939041 4.878544 2.758514 2.181313 2.210590 37 H 9.279408 9.328330 7.022063 5.721809 5.844153 38 H 11.212791 10.998771 8.621531 7.391679 7.332975 39 H 13.427860 13.012014 10.636465 9.481401 9.283210 40 H 12.380428 11.363593 9.257384 8.410617 7.934492 41 H 9.909697 8.965464 6.823713 5.929852 5.500750 42 H 4.145219 2.665638 1.087002 2.177726 2.912680 43 H 3.901834 3.166400 1.093296 2.117215 3.553353 16 17 18 19 20 16 C 0.000000 17 C 1.346660 0.000000 18 C 2.416165 1.452797 0.000000 19 C 2.759675 2.369811 1.346325 0.000000 20 C 2.442295 2.733478 2.358085 1.332965 0.000000 21 C 2.635419 3.735411 4.064973 3.639604 2.650525 22 C 3.087765 4.139136 4.662074 4.592682 3.874991 23 C 4.715572 5.577124 6.323614 6.626230 6.135122 24 C 4.817975 5.565488 6.004996 6.185428 5.768742 25 C 6.072873 6.644993 6.896448 7.101139 6.833985 26 C 7.119752 7.665565 8.030532 8.358674 8.124342 27 C 8.331090 8.774883 9.006132 9.332522 9.188804 28 C 8.631074 8.988868 8.995209 9.218322 9.147623 29 C 7.801261 8.146510 8.007899 8.103689 8.032543 30 C 6.493595 6.939775 6.897174 6.966333 6.795150 31 C 9.997482 10.283668 10.206677 10.433590 10.431186 32 H 5.542964 6.152086 6.821389 6.423308 5.614968 33 H 5.553641 6.154811 6.027132 4.910840 3.901836 34 H 1.082998 2.110218 3.400530 3.842437 3.432860 35 H 3.304323 2.189933 1.088614 2.162549 3.331287 36 H 3.477633 4.391643 4.384053 3.708046 2.727575 37 H 5.539871 6.345608 7.181619 7.589585 7.141530 38 H 7.150061 7.758902 8.308441 8.712451 8.425318 39 H 9.179940 9.616683 9.919731 10.311784 10.176330 40 H 8.313968 8.580963 8.264408 8.268278 8.262846 41 H 5.971349 6.406247 6.217443 6.137716 5.951529 42 H 4.316290 5.255804 5.275258 4.260799 2.959251 43 H 4.669957 5.863887 6.283113 5.524614 4.197336 21 22 23 24 25 21 C 0.000000 22 C 1.477877 0.000000 23 C 3.889583 2.424054 0.000000 24 C 3.614045 2.217062 1.368281 0.000000 25 C 4.865897 3.587836 2.540311 1.475309 0.000000 26 C 6.102454 4.724446 3.019914 2.507595 1.401485 27 C 7.286659 5.975915 4.404476 3.778773 2.422219 28 C 7.450319 6.306063 5.208707 4.267777 2.792574 29 C 6.486560 5.517033 4.957300 3.765373 2.422486 30 C 5.124593 4.130531 3.776294 2.486092 1.400844 31 C 8.830922 7.726561 6.622533 5.705669 4.230476 32 H 6.296556 7.324770 9.051585 9.462381 10.890666 33 H 5.004325 6.456428 8.791136 8.601471 9.775438 34 H 2.957319 3.052059 4.255159 4.660045 6.003189 35 H 4.884751 5.289724 6.706360 6.300707 7.006841 36 H 1.085510 2.132884 4.487729 3.915591 4.949780 37 H 4.931322 3.482717 1.080101 2.213506 2.947269 38 H 6.301703 4.846014 2.717139 2.735999 2.163067 39 H 8.232777 6.871188 5.065032 4.654472 3.406374 40 H 6.946589 6.153866 5.901237 4.635271 3.406820 41 H 4.465485 3.731180 4.045059 2.677248 2.147328 42 H 2.751301 4.143581 6.476813 6.202636 7.349469 43 H 3.088040 4.118165 6.093668 6.144251 7.423953 26 27 28 29 30 26 C 0.000000 27 C 1.385585 0.000000 28 C 2.407577 1.400285 0.000000 29 C 2.790620 2.428162 1.399011 0.000000 30 C 2.415987 2.790777 2.407657 1.386843 0.000000 31 C 3.721534 2.455513 1.437902 2.455450 3.722507 32 H 11.912376 13.231713 13.613738 12.741370 11.366724 33 H 11.063887 12.184813 12.160165 11.009802 9.760644 34 H 6.904860 8.187765 8.659227 7.970932 6.646130 35 H 8.078759 8.938754 8.856944 7.899231 6.916051 36 H 6.278943 7.341719 7.316193 6.221572 4.929145 37 H 2.908192 4.245014 5.286362 5.318790 4.320546 38 H 1.084416 2.132427 3.385346 3.874981 3.404274 39 H 2.148833 1.084075 2.156965 3.408941 3.874832 40 H 3.874825 3.409118 2.155680 1.084228 2.150273 41 H 3.394436 3.874052 3.393334 2.147146 1.083334 42 H 8.625465 9.738541 9.748612 8.648966 7.378901 43 H 8.540972 9.754299 9.985604 9.058826 7.740346 31 32 33 34 35 31 C 0.000000 32 H 15.026001 0.000000 33 H 13.449948 4.169064 0.000000 34 H 10.055745 5.528205 6.131440 0.000000 35 H 9.982308 7.850006 7.017901 4.186049 0.000000 36 H 8.634995 6.862160 4.857914 3.968441 5.134064 37 H 6.628739 9.745901 9.767516 4.951549 7.507073 38 H 4.585889 11.766736 11.284410 6.774192 8.412652 39 H 2.674207 14.044260 13.168771 8.956357 9.829158 40 H 2.674252 13.216500 11.186260 8.602539 8.098710 41 H 4.599732 10.740127 8.869889 6.272082 6.285357 42 H 11.056701 5.194398 2.568279 4.800197 6.249777 43 H 11.347516 4.809618 3.514652 4.755548 7.300814 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.637078 2.236497 0.000000 39 H 8.345406 4.693883 2.458775 0.000000 40 H 6.536830 6.342527 4.959160 4.302059 0.000000 41 H 4.113794 4.796568 4.296788 4.958121 2.482165 42 H 2.485540 7.481117 8.867930 10.714182 8.905160 43 H 3.242603 6.967262 8.590461 10.635567 9.483685 41 42 43 41 H 0.000000 42 H 6.546129 0.000000 43 H 7.091185 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277897 0.0637628 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4615051488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.004113 -0.003244 0.002094 Rot= 1.000000 0.000064 -0.000039 -0.000179 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= 35707500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2089 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2668 2472. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408597 A.U. after 8 cycles NFock= 8 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 -0.000003588 0.000002163 0.000002386 2 9 -0.000012011 -0.000008458 -0.000003462 3 9 -0.000011934 -0.000005385 0.000008313 4 8 -0.000000935 -0.000007257 -0.000008719 5 1 -0.000004614 0.000002427 -0.000000439 6 7 -0.000002071 -0.000004074 -0.000012672 7 7 0.000004518 0.000008733 0.000003770 8 7 -0.000004129 -0.000006180 -0.000018832 9 7 -0.000003898 -0.000001200 0.000004602 10 7 -0.000000517 -0.000005931 -0.000005678 11 6 -0.000005809 -0.000001153 0.000000889 12 6 0.000003677 0.000002830 0.000035016 13 6 -0.000010255 -0.000003662 0.000007033 14 6 0.000027383 0.000037263 -0.000010576 15 6 -0.000018119 -0.000035509 0.000002802 16 6 -0.000004463 0.000004509 -0.000002601 17 6 0.000020348 0.000017166 0.000004087 18 6 -0.000004481 -0.000006528 0.000001480 19 6 -0.000004964 -0.000008595 -0.000000717 20 6 0.000030056 0.000025784 -0.000008531 21 6 -0.000009954 0.000000114 0.000020124 22 6 0.000005558 -0.000005219 -0.000007112 23 6 -0.000000581 0.000007641 0.000004603 24 6 0.000000445 -0.000000517 -0.000002365 25 6 0.000000162 0.000004901 0.000002632 26 6 0.000005335 0.000001403 -0.000011766 27 6 0.000000133 0.000010461 0.000005212 28 6 -0.000000309 -0.000013946 -0.000009653 29 6 -0.000006019 0.000000572 0.000011005 30 6 -0.000001536 -0.000021255 -0.000008176 31 6 -0.000000467 0.000004556 0.000015570 32 1 0.000001539 0.000003117 -0.000004408 33 1 0.000000519 0.000004593 -0.000002205 34 1 -0.000000577 -0.000001231 -0.000002408 35 1 0.000005423 0.000005771 0.000003091 36 1 0.000000492 0.000005639 -0.000005783 37 1 -0.000001042 -0.000004620 -0.000002321 38 1 -0.000000514 -0.000005439 -0.000001263 39 1 -0.000000244 -0.000003444 -0.000001321 40 1 0.000000301 -0.000003118 0.000000185 41 1 0.000002193 0.000001397 -0.000001247 42 1 -0.000000381 0.000002661 0.000000119 43 1 0.000005331 -0.000000983 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037263 RMS 0.000009616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015670 RMS 0.000004334 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -3.26D-08 DEPred=-2.73D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.40D-02 DXMaxT set to 3.37D-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 --- 0.00005 0.00117 0.00185 0.00322 0.00858 Eigenvalues --- 0.01133 0.01473 0.01512 0.01700 0.01797 Eigenvalues --- 0.01810 0.01853 0.01893 0.02018 0.02075 Eigenvalues --- 0.02093 0.02135 0.02146 0.02159 0.02182 Eigenvalues --- 0.02205 0.02208 0.02216 0.02253 0.02347 Eigenvalues --- 0.02478 0.02511 0.02538 0.02564 0.02653 Eigenvalues --- 0.03002 0.03282 0.04434 0.05027 0.05719 Eigenvalues --- 0.05805 0.05980 0.06537 0.06724 0.07095 Eigenvalues --- 0.08416 0.08612 0.09268 0.10552 0.12551 Eigenvalues --- 0.13057 0.15774 0.15819 0.15898 0.15963 Eigenvalues --- 0.16002 0.16005 0.16061 0.16085 0.16267 Eigenvalues --- 0.16576 0.17420 0.17799 0.20544 0.21081 Eigenvalues --- 0.22003 0.22416 0.22847 0.23084 0.23809 Eigenvalues --- 0.24048 0.24157 0.24620 0.24717 0.25019 Eigenvalues --- 0.25490 0.25966 0.26213 0.27504 0.28138 Eigenvalues --- 0.29673 0.30287 0.31519 0.31663 0.32497 Eigenvalues --- 0.33384 0.33992 0.34512 0.34851 0.34979 Eigenvalues --- 0.35124 0.35195 0.35289 0.35339 0.35427 Eigenvalues --- 0.35446 0.35544 0.35605 0.35877 0.35940 Eigenvalues --- 0.36038 0.36944 0.37460 0.40270 0.42020 Eigenvalues --- 0.42497 0.43332 0.45584 0.45791 0.46532 Eigenvalues --- 0.46927 0.47628 0.48263 0.49004 0.50448 Eigenvalues --- 0.50518 0.51696 0.52127 0.53824 0.54941 Eigenvalues --- 0.56134 0.57025 0.58262 0.60537 0.64496 Eigenvalues --- 0.65557 0.72930 1.30085 Eigenvalue 1 is 5.25D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.51007 0.50652 0.47976 0.47621 0.06207 D90 D92 D4 D99 D84 1 0.06158 0.05804 -0.05192 -0.04411 0.03299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.07151178D-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: 1.87895 -2.00000 1.12105 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196742 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29508 -0.00000 0.00001 -0.00001 0.00000 3.29508 R2 3.23897 0.00000 -0.00001 0.00001 -0.00000 3.23897 R3 2.53578 0.00002 -0.00002 0.00003 0.00000 2.53578 R4 2.54985 -0.00002 0.00002 -0.00004 -0.00001 2.54984 R5 1.84805 -0.00000 -0.00001 0.00000 -0.00001 1.84804 R6 2.60614 0.00001 0.00000 0.00001 0.00001 2.60615 R7 2.56113 0.00000 0.00002 -0.00001 0.00001 2.56114 R8 2.49878 0.00002 -0.00001 0.00002 0.00001 2.49879 R9 2.55186 -0.00000 0.00001 -0.00001 -0.00001 2.55185 R10 2.49598 0.00000 -0.00001 0.00001 -0.00000 2.49598 R11 2.53398 -0.00001 0.00001 -0.00001 -0.00001 2.53397 R12 2.74946 -0.00000 -0.00002 0.00003 0.00000 2.74947 R13 2.45741 0.00000 0.00000 0.00001 0.00001 2.45741 R14 2.60392 -0.00000 -0.00000 -0.00000 -0.00000 2.60391 R15 2.18840 -0.00001 0.00000 -0.00000 -0.00000 2.18840 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 2.86582 -0.00001 0.00001 -0.00002 -0.00002 2.86581 R19 2.05414 0.00000 -0.00001 0.00001 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00001 0.00000 2.06603 R21 2.95067 -0.00001 0.00000 -0.00010 -0.00009 2.95058 R22 2.77709 0.00001 -0.00003 0.00006 0.00004 2.77713 R23 2.79922 -0.00000 -0.00004 0.00007 0.00003 2.79925 R24 2.78090 0.00001 -0.00004 0.00007 0.00003 2.78093 R25 2.98095 0.00000 0.00009 -0.00008 0.00002 2.98096 R26 2.54482 -0.00000 0.00001 -0.00002 -0.00001 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74539 -0.00000 -0.00003 0.00006 0.00003 2.74542 R29 2.54419 -0.00000 0.00005 -0.00007 -0.00003 2.54416 R30 2.05718 -0.00000 0.00001 -0.00001 -0.00000 2.05718 R31 2.51894 -0.00000 0.00004 -0.00006 -0.00002 2.51892 R32 2.79278 -0.00000 -0.00003 0.00001 -0.00002 2.79277 R33 2.05132 0.00000 0.00000 0.00000 0.00000 2.05132 R34 2.58568 -0.00001 0.00000 -0.00001 -0.00000 2.58567 R35 2.04109 0.00000 -0.00000 0.00001 0.00000 2.04110 R36 2.78793 -0.00001 0.00000 -0.00001 -0.00000 2.78793 R37 2.64842 -0.00001 -0.00000 -0.00001 -0.00001 2.64841 R38 2.64721 -0.00001 0.00000 -0.00001 -0.00001 2.64720 R39 2.61838 0.00001 0.00001 0.00000 0.00001 2.61838 R40 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R41 2.64616 -0.00001 -0.00001 -0.00000 -0.00001 2.64614 R42 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R43 2.64375 -0.00000 0.00000 -0.00001 -0.00000 2.64375 R44 2.71724 0.00001 0.00000 0.00001 0.00001 2.71725 R45 2.62075 0.00001 -0.00000 0.00001 0.00001 2.62076 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55371 0.00000 -0.00000 0.00001 0.00001 1.55371 A2 1.87040 0.00000 0.00000 -0.00001 -0.00001 1.87039 A3 1.79480 0.00000 -0.00001 -0.00000 -0.00001 1.79479 A4 1.79504 0.00000 -0.00001 0.00001 0.00000 1.79504 A5 1.91221 0.00001 0.00001 -0.00000 0.00000 1.91221 A6 2.09738 0.00000 -0.00004 0.00005 0.00001 2.09740 A7 2.27357 -0.00001 0.00003 -0.00005 -0.00001 2.27356 A8 1.94970 0.00000 -0.00000 0.00001 0.00001 1.94970 A9 1.99854 -0.00000 0.00001 -0.00001 -0.00000 1.99854 A10 2.15969 -0.00000 -0.00001 -0.00000 -0.00001 2.15968 A11 2.12496 0.00001 0.00000 0.00001 0.00001 2.12497 A12 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92418 A13 2.21706 -0.00000 0.00002 -0.00002 0.00000 2.21706 A14 2.14194 0.00001 -0.00002 0.00002 -0.00001 2.14194 A15 1.92398 -0.00001 -0.00004 0.00005 0.00001 1.92399 A16 1.88833 0.00000 0.00003 -0.00003 -0.00001 1.88832 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00001 1.90418 A18 1.96329 0.00000 0.00001 -0.00003 -0.00003 1.96326 A19 1.87316 0.00000 0.00000 0.00003 0.00004 1.87320 A20 1.91032 -0.00000 0.00001 -0.00002 -0.00000 1.91031 A21 1.97957 -0.00000 -0.00001 0.00003 0.00002 1.97959 A22 2.00564 -0.00000 -0.00001 -0.00000 -0.00001 2.00563 A23 2.00222 0.00000 -0.00001 -0.00000 -0.00001 2.00221 A24 2.11708 0.00001 -0.00002 0.00002 0.00001 2.11709 A25 2.10864 0.00000 0.00002 -0.00005 -0.00003 2.10861 A26 2.03155 0.00001 -0.00002 0.00007 0.00005 2.03160 A27 2.14739 -0.00001 0.00004 -0.00002 0.00001 2.14741 A28 1.94782 0.00000 0.00002 -0.00006 -0.00003 1.94779 A29 2.07627 0.00001 0.00005 -0.00001 0.00004 2.07630 A30 2.10688 -0.00001 -0.00009 0.00002 -0.00007 2.10681 A31 2.10004 -0.00000 0.00000 -0.00000 0.00000 2.10004 A32 2.08540 0.00000 0.00001 -0.00001 0.00000 2.08540 A33 2.09765 0.00000 -0.00001 0.00001 -0.00000 2.09764 A34 2.10961 -0.00001 0.00001 -0.00001 0.00000 2.10961 A35 2.07419 0.00001 0.00001 0.00000 0.00001 2.07420 A36 2.08184 0.00000 -0.00002 0.00002 -0.00001 2.08184 A37 2.01832 -0.00000 0.00011 -0.00016 -0.00005 2.01827 A38 2.06492 0.00001 -0.00006 0.00009 0.00003 2.06495 A39 2.18068 -0.00001 -0.00003 0.00004 0.00001 2.18069 A40 2.15220 0.00001 -0.00017 0.00023 0.00007 2.15226 A41 2.06042 -0.00000 -0.00005 0.00007 0.00002 2.06044 A42 2.12846 0.00001 -0.00005 0.00008 0.00003 2.12849 A43 2.08591 -0.00001 0.00012 -0.00018 -0.00006 2.08585 A44 2.18380 0.00001 0.00001 0.00001 0.00002 2.18382 A45 2.03211 -0.00001 0.00001 -0.00002 -0.00001 2.03209 A46 2.12796 0.00000 0.00010 0.00003 0.00013 2.12809 A47 1.93505 -0.00000 -0.00003 0.00003 -0.00000 1.93505 A48 1.94967 -0.00000 -0.00004 -0.00001 -0.00005 1.94962 A49 1.99280 -0.00000 0.00000 -0.00001 -0.00001 1.99279 A50 2.19234 0.00001 0.00000 0.00003 0.00003 2.19238 A51 2.09798 -0.00001 -0.00001 -0.00002 -0.00002 2.09795 A52 1.93222 -0.00000 0.00001 -0.00001 -0.00000 1.93222 A53 2.09919 -0.00000 0.00002 -0.00004 -0.00003 2.09916 A54 2.25177 0.00000 -0.00003 0.00005 0.00003 2.25180 A55 1.99631 0.00000 -0.00000 0.00000 -0.00000 1.99630 A56 2.07811 -0.00000 -0.00001 -0.00000 -0.00001 2.07810 A57 2.20876 -0.00000 0.00002 -0.00000 0.00001 2.20878 A58 2.11680 -0.00000 0.00002 -0.00001 0.00001 2.11681 A59 2.08745 0.00000 -0.00002 0.00002 -0.00000 2.08744 A60 2.07894 0.00000 0.00000 -0.00001 -0.00000 2.07894 A61 2.10671 -0.00000 -0.00001 0.00001 -0.00000 2.10671 A62 2.10161 0.00000 0.00002 -0.00000 0.00002 2.10163 A63 2.07487 -0.00000 -0.00001 -0.00000 -0.00002 2.07485 A64 2.08714 0.00000 0.00000 0.00000 0.00001 2.08715 A65 2.10223 -0.00000 0.00000 -0.00001 -0.00000 2.10223 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09998 -0.00000 0.00000 -0.00001 -0.00000 2.09998 A68 2.09087 0.00000 -0.00000 0.00001 0.00001 2.09088 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00001 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00001 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00001 -0.00001 0.00000 2.10253 A73 2.10632 0.00000 0.00000 0.00000 0.00001 2.10633 A74 2.07828 0.00000 -0.00002 0.00001 -0.00001 2.07828 A75 2.09858 -0.00000 0.00001 -0.00001 0.00000 2.09858 A76 3.14171 -0.00000 0.00005 -0.00003 0.00002 3.14173 A77 3.14177 -0.00000 -0.00000 0.00000 -0.00000 3.14177 D1 0.00867 -0.00000 0.00002 -0.00000 0.00002 0.00868 D2 3.13772 -0.00000 0.00007 -0.00001 0.00006 3.13778 D3 -0.00846 -0.00000 -0.00002 0.00000 -0.00002 -0.00847 D4 3.13650 0.00000 0.00017 0.00010 0.00027 3.13677 D5 -0.89776 -0.00000 -0.00004 0.00004 0.00000 -0.89775 D6 1.64408 -0.00000 -0.00010 0.00012 0.00002 1.64410 D7 2.86361 -0.00000 -0.00006 0.00010 0.00004 2.86365 D8 -0.00670 -0.00000 -0.00002 0.00002 -0.00000 -0.00670 D9 3.13458 0.00000 -0.00000 0.00001 0.00001 3.13458 D10 0.00546 0.00000 -0.00000 -0.00000 -0.00000 0.00546 D11 -3.13157 0.00000 0.00006 -0.00002 0.00004 -3.13153 D12 -0.00132 -0.00000 -0.00003 0.00003 -0.00000 -0.00133 D13 3.13365 -0.00000 0.00011 -0.00006 0.00005 3.13370 D14 0.00507 0.00000 0.00003 -0.00003 0.00000 0.00507 D15 -3.13622 -0.00000 0.00001 -0.00002 -0.00000 -3.13622 D16 -0.00278 0.00000 0.00002 -0.00002 0.00000 -0.00278 D17 3.13448 -0.00000 -0.00003 -0.00000 -0.00004 3.13445 D18 -3.13687 0.00000 -0.00014 0.00008 -0.00006 -3.13693 D19 0.00039 -0.00000 -0.00019 0.00009 -0.00010 0.00029 D20 -0.82765 -0.00000 -0.00013 0.00007 -0.00006 -0.82771 D21 -2.98113 0.00000 -0.00013 0.00010 -0.00003 -2.98116 D22 1.22512 0.00000 -0.00015 0.00014 -0.00002 1.22510 D23 2.30576 -0.00000 0.00004 -0.00004 0.00001 2.30577 D24 0.15229 0.00000 0.00005 -0.00000 0.00004 0.15233 D25 -1.92465 0.00000 0.00002 0.00004 0.00005 -1.92460 D26 -0.00628 0.00000 -0.00002 0.00001 -0.00001 -0.00629 D27 -3.13607 0.00000 -0.00007 0.00001 -0.00005 -3.13613 D28 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D29 -3.13897 -0.00000 -0.00015 -0.00005 -0.00020 -3.13918 D30 1.20825 -0.00000 0.00015 -0.00021 -0.00006 1.20818 D31 -1.29096 0.00000 0.00021 -0.00029 -0.00008 -1.29104 D32 -2.59493 -0.00000 0.00015 -0.00025 -0.00009 -2.59502 D33 -2.96575 -0.00000 0.00015 -0.00024 -0.00008 -2.96583 D34 0.81824 0.00000 0.00022 -0.00032 -0.00010 0.81813 D35 -0.48574 -0.00000 0.00016 -0.00028 -0.00012 -0.48585 D36 -0.86359 -0.00000 0.00017 -0.00025 -0.00008 -0.86367 D37 2.92039 0.00000 0.00024 -0.00034 -0.00010 2.92029 D38 1.61642 -0.00000 0.00018 -0.00029 -0.00011 1.61630 D39 -0.03944 0.00000 -0.00005 0.00002 -0.00003 -0.03947 D40 -2.55968 0.00000 -0.00013 0.00005 -0.00008 -2.55976 D41 2.45093 -0.00000 -0.00012 0.00012 0.00000 2.45093 D42 -0.06931 -0.00000 -0.00020 0.00015 -0.00005 -0.06937 D43 0.07397 0.00000 0.00011 0.00002 0.00013 0.07410 D44 2.66963 0.00000 0.00004 -0.00002 0.00002 2.66964 D45 -2.39810 0.00000 0.00011 0.00005 0.00015 -2.39795 D46 0.19756 0.00000 0.00003 0.00000 0.00004 0.19760 D47 -2.86866 0.00001 0.00007 -0.00028 -0.00021 -2.86887 D48 0.28816 0.00001 0.00001 -0.00027 -0.00026 0.28789 D49 -0.27964 -0.00000 0.00015 -0.00030 -0.00015 -0.27980 D50 2.87717 -0.00000 0.00009 -0.00030 -0.00020 2.87697 D51 2.30149 -0.00001 0.00009 -0.00037 -0.00028 2.30121 D52 -0.82488 -0.00001 0.00004 -0.00036 -0.00033 -0.82521 D53 0.05962 0.00000 -0.00021 0.00049 0.00029 0.05990 D54 3.06507 0.00000 -0.00008 0.00031 0.00023 3.06530 D55 -2.48660 0.00000 -0.00028 0.00048 0.00021 -2.48640 D56 0.51885 -0.00000 -0.00014 0.00030 0.00015 0.51900 D57 1.22660 -0.00000 -0.00027 0.00056 0.00030 1.22690 D58 -2.05113 -0.00000 -0.00014 0.00038 0.00024 -2.05089 D59 -0.20728 -0.00000 -0.00003 0.00013 0.00009 -0.20719 D60 -2.55897 -0.00000 -0.00004 0.00008 0.00003 -2.55894 D61 2.32184 0.00000 -0.00005 0.00003 -0.00003 2.32182 D62 -0.02985 -0.00000 -0.00006 -0.00002 -0.00009 -0.02993 D63 3.13377 0.00000 -0.00004 0.00004 -0.00000 3.13377 D64 -0.21030 0.00000 -0.00005 0.00010 0.00004 -0.21025 D65 -0.02316 0.00000 0.00002 0.00003 0.00005 -0.02311 D66 2.91597 0.00000 0.00000 0.00009 0.00010 2.91606 D67 -2.83455 0.00000 -0.00001 0.00011 0.00010 -2.83445 D68 0.50620 0.00000 -0.00010 0.00023 0.00013 0.50633 D69 0.50539 0.00000 0.00001 0.00005 0.00006 0.50544 D70 -2.43705 0.00000 -0.00008 0.00017 0.00009 -2.43697 D71 -0.26963 -0.00000 -0.00003 -0.00002 -0.00005 -0.26968 D72 2.65785 -0.00000 0.00007 -0.00015 -0.00008 2.65777 D73 2.74818 0.00000 0.00024 -0.00035 -0.00012 2.74807 D74 -0.25177 0.00000 0.00010 -0.00016 -0.00006 -0.25183 D75 -0.10936 -0.00000 -0.00094 -0.00005 -0.00099 -0.11035 D76 3.01900 -0.00000 -0.00089 -0.00005 -0.00094 3.01806 D77 1.21043 -0.00000 -0.00090 -0.00007 -0.00097 1.20945 D78 -1.94440 -0.00000 -0.00085 -0.00008 -0.00092 -1.94533 D79 -2.72686 -0.00000 -0.00089 -0.00000 -0.00089 -2.72774 D80 0.40150 -0.00000 -0.00083 -0.00001 -0.00084 0.40066 D81 0.00700 0.00000 0.00002 -0.00000 0.00002 0.00702 D82 -3.13799 0.00000 0.00018 0.00005 0.00023 -3.13776 D83 -3.13832 -0.00000 -0.00019 -0.00011 -0.00031 -3.13863 D84 -0.00013 0.00000 -0.00003 -0.00006 -0.00009 -0.00022 D85 -3.10559 0.00000 -0.00175 -0.00055 -0.00230 -3.10789 D86 0.03722 -0.00000 -0.00180 -0.00057 -0.00237 0.03485 D87 0.03955 -0.00000 -0.00192 -0.00060 -0.00252 0.03702 D88 -3.10083 -0.00000 -0.00197 -0.00063 -0.00260 -3.10343 D89 -3.13814 -0.00000 -0.00013 -0.00006 -0.00020 -3.13834 D90 0.00597 -0.00000 -0.00025 -0.00008 -0.00033 0.00564 D91 0.00224 0.00000 -0.00008 -0.00004 -0.00012 0.00212 D92 -3.13683 0.00000 -0.00020 -0.00006 -0.00025 -3.13709 D93 3.13872 0.00000 0.00012 0.00005 0.00017 3.13889 D94 -0.00220 0.00000 0.00010 0.00004 0.00013 -0.00207 D95 -0.00168 -0.00000 0.00007 0.00002 0.00009 -0.00159 D96 3.14058 -0.00000 0.00005 0.00001 0.00006 3.14064 D97 -0.00117 -0.00000 0.00004 0.00002 0.00005 -0.00112 D98 -3.14153 0.00000 -0.00001 0.00002 0.00000 -3.14153 D99 3.13794 -0.00000 0.00015 0.00004 0.00018 3.13813 D100 -0.00242 -0.00000 0.00010 0.00004 0.00013 -0.00229 D101 -0.00048 0.00000 0.00003 0.00001 0.00005 -0.00044 D102 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14123 D103 3.13989 -0.00000 0.00008 0.00001 0.00009 3.13998 D104 -0.00088 -0.00000 0.00005 0.00001 0.00006 -0.00081 D105 0.00104 -0.00000 -0.00005 -0.00003 -0.00007 0.00096 D106 -3.14133 0.00000 -0.00001 -0.00001 -0.00002 -3.14135 D107 -3.14139 -0.00000 -0.00002 -0.00002 -0.00004 -3.14143 D108 -0.00056 0.00000 0.00002 -0.00001 0.00001 -0.00055 D109 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D110 3.14098 0.00000 0.00002 0.00002 0.00004 3.14101 D111 -3.14076 -0.00000 -0.00004 -0.00001 -0.00005 -3.14081 D112 0.00016 -0.00000 -0.00001 0.00000 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010979 0.000006 NO RMS Displacement 0.001967 0.000004 NO Predicted change in Energy=-1.353352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663327 5.296769 7.303241 2 9 0 -1.114979 7.894204 3.844298 3 9 0 3.875654 9.624117 3.881486 4 8 0 3.125540 5.625316 4.907169 5 1 0 3.267980 5.387624 3.969308 6 7 0 5.250848 7.465502 0.948406 7 7 0 4.354101 6.058201 2.458985 8 7 0 4.950913 7.097579 3.081114 9 7 0 2.053890 7.544906 8.478935 10 7 0 -0.387466 9.416408 15.446812 11 6 0 4.556941 6.324868 1.181369 12 6 0 5.477165 7.925746 2.167190 13 6 0 4.940658 7.184225 4.533451 14 6 0 3.542930 6.930334 5.064233 15 6 0 2.416029 8.002342 4.927138 16 6 0 1.063090 7.497329 4.597340 17 6 0 0.111565 8.341242 4.154748 18 6 0 0.331544 9.774019 4.251808 19 6 0 1.616820 10.171059 4.197216 20 6 0 2.647001 9.341454 4.362289 21 6 0 3.075934 7.580797 6.296516 22 6 0 2.300972 6.918447 7.366480 23 6 0 1.023076 5.518608 8.877607 24 6 0 1.327816 6.765069 9.352642 25 6 0 0.954312 7.319736 10.667697 26 6 0 0.251174 6.553860 11.607472 27 6 0 -0.096891 7.088171 12.837602 28 6 0 0.259515 8.407159 13.144239 29 6 0 0.963088 9.182547 12.216345 30 6 0 1.305605 8.637449 10.987974 31 6 0 -0.098967 8.966136 14.419627 32 1 0 4.191405 5.674638 0.399862 33 1 0 6.000344 8.832727 2.433410 34 1 0 0.840114 6.445655 4.728293 35 1 0 -0.504237 10.405855 4.547321 36 1 0 3.699000 8.379091 6.687476 37 1 0 0.468738 4.725060 9.356784 38 1 0 -0.027746 5.530199 11.383243 39 1 0 -0.640756 6.491983 13.561473 40 1 0 1.236140 10.203081 12.460272 41 1 0 1.849901 9.228623 10.261427 42 1 0 5.322206 8.161530 4.817833 43 1 0 5.590705 6.406333 4.942868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.141006 0.000000 3 F 5.943798 5.282083 0.000000 4 O 2.826158 4.925399 4.195844 0.000000 5 H 3.701118 5.050633 4.280753 0.977942 0.000000 6 N 7.612992 7.006692 3.892780 4.855413 4.168356 7 N 5.593465 5.933029 3.868872 2.773149 1.977475 8 N 5.646016 6.165396 2.860100 2.972209 2.558339 9 N 2.566888 5.625265 5.364558 4.194135 5.144377 10 N 9.353872 11.724535 12.327778 11.738725 12.701436 11 C 6.848891 6.459464 4.317386 4.052144 3.211301 12 C 6.916350 6.802209 2.896223 4.281309 3.817092 13 C 4.687763 6.135939 2.740869 2.421677 2.518706 14 C 3.348820 4.910540 2.960753 1.379114 1.911651 15 C 3.678662 3.694896 2.419514 2.480737 2.912045 16 C 3.539018 2.338497 3.598081 2.802521 3.115576 17 C 4.646481 1.341877 3.986077 4.126310 4.326800 18 C 5.579485 2.406699 3.566556 5.044566 5.286106 19 C 5.779987 3.573702 2.345456 4.841906 5.065522 20 C 5.096694 4.063908 1.349317 3.786235 4.021544 21 C 2.868055 4.865733 3.262986 2.399302 3.203558 22 C 1.743682 5.002659 4.684597 2.898328 3.849583 23 C 1.713990 5.962293 7.067788 4.494009 5.398902 24 C 2.543327 6.130583 6.678262 4.928800 5.885734 25 C 3.989318 7.153374 7.739319 6.385058 7.345374 26 C 4.701155 7.995610 9.069410 7.349709 8.294743 27 C 6.077552 9.086568 10.120482 8.684225 9.636433 28 C 6.764797 9.414950 10.017787 9.154347 10.116709 29 C 6.303030 8.721776 8.840130 8.411548 9.366300 30 C 4.986518 7.579166 7.621079 7.025759 7.979595 31 C 8.198346 10.677964 11.281975 10.585148 11.547780 32 H 7.361427 6.704351 5.274446 4.631881 3.698113 33 H 7.418083 7.314318 2.690265 4.967038 4.657631 34 H 2.937341 2.588847 4.475959 2.434774 2.754999 35 H 6.196465 2.678738 4.498655 6.013179 6.304471 36 H 3.744841 5.611878 3.074878 3.328908 4.064860 37 H 2.443549 6.552796 8.098563 5.260050 6.107343 38 H 4.422741 7.975356 9.395374 7.203596 8.114713 39 H 6.775161 9.829273 11.131503 9.478031 10.416691 40 H 7.130874 9.224625 8.994321 9.031895 9.970630 41 H 4.923936 7.193798 6.705500 6.578689 7.506995 42 H 5.269867 6.515872 2.260181 3.356442 3.554489 43 H 4.714529 6.956063 3.797639 2.586175 2.716733 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184896 1.350383 0.000000 9 N 8.181425 6.613702 6.142420 0.000000 10 N 15.678023 14.228269 13.666958 7.616695 0.000000 11 C 1.355296 1.320817 2.088379 7.810776 15.411283 12 C 1.322300 2.198668 1.340917 7.190409 14.593297 13 C 3.609415 2.432156 1.454955 4.902078 12.347996 14 C 4.488143 2.864599 2.437858 3.775597 11.376578 15 C 4.914744 3.691556 3.263746 3.599397 10.978283 16 C 5.554552 4.180239 4.192124 4.006336 11.112967 17 C 6.120440 5.107543 5.110644 4.806805 11.354106 18 C 6.359345 5.762158 5.465567 5.079766 11.223769 19 C 5.575031 5.237342 4.669919 5.041907 11.451640 20 C 4.685490 4.161310 3.461848 4.530579 11.492618 21 C 5.774585 4.321880 3.753379 2.410149 9.954523 22 C 7.084681 5.388771 5.041690 1.300407 8.874643 23 C 9.194384 7.251593 7.177771 2.308116 7.767685 24 C 9.301181 7.561783 7.250480 1.377930 6.863724 25 C 10.627609 8.974017 8.577786 2.459766 5.388538 26 C 11.808621 10.038650 9.750998 3.744289 4.831415 27 C 13.041997 11.339658 10.984966 4.881848 3.509003 28 C 13.211301 11.681519 11.179925 5.072310 2.595960 29 C 12.177831 10.791968 10.183432 4.223736 3.509217 30 C 10.850407 9.417510 8.841827 2.837051 4.832650 31 C 14.572104 13.089799 12.552078 6.476612 1.158053 32 H 2.151863 2.100852 3.129013 8.563778 16.167176 33 H 2.153203 3.226261 2.128747 7.333577 14.508391 34 H 5.897645 4.200950 4.476257 4.092544 11.190128 35 H 7.397221 6.845925 6.546229 5.494236 10.944932 36 H 6.014965 4.867835 4.026836 2.571299 9.721172 37 H 10.053826 8.028259 8.068629 3.351843 7.735003 38 H 11.853050 9.955990 9.806584 4.102104 5.634236 39 H 13.955221 12.182035 11.894177 5.848243 3.488685 40 H 12.495411 11.266208 10.555202 4.856506 3.489179 41 H 10.070124 8.786392 8.106449 2.460445 5.650601 42 H 3.932176 3.305356 2.070276 4.946290 12.130551 43 H 4.146453 2.796437 2.086453 5.129247 12.455196 11 12 13 14 15 11 C 0.000000 12 C 2.093195 0.000000 13 C 3.481693 2.537101 0.000000 14 C 4.058502 3.622840 1.516521 0.000000 15 C 4.629061 4.122345 2.682919 1.561378 0.000000 16 C 5.024988 5.056997 3.890713 2.586324 1.481300 17 C 5.715603 5.736958 4.980185 3.819959 2.453975 18 C 6.259250 5.851423 5.294363 4.365727 2.817798 19 C 5.703756 4.905578 4.481309 3.868322 2.423810 20 C 4.781831 3.851300 3.153378 2.666254 1.471606 21 C 5.471331 4.789179 2.596702 1.469595 1.577457 22 C 6.610395 6.175392 3.881318 2.615901 2.671789 23 C 8.507076 8.406124 6.082222 4.783770 4.869852 24 C 8.797199 8.378245 6.037625 4.829544 4.722302 25 C 10.196034 9.647904 7.316986 6.184770 5.962934 26 C 11.282539 10.877131 8.510605 7.334260 7.170185 27 C 12.574122 12.067697 9.713138 8.584781 8.350205 28 C 12.880763 12.163521 9.876961 8.845808 8.505010 29 C 11.952104 11.087919 8.879258 7.929738 7.525720 30 C 10.587196 9.783387 7.548930 6.558245 6.194363 31 C 14.279539 13.501772 11.238750 10.243597 9.867190 32 H 1.080356 3.137533 4.463943 4.873771 5.391325 33 H 3.152836 1.080372 2.872396 4.071757 4.444719 34 H 5.139072 5.500197 4.171081 2.766403 2.224033 35 H 7.321175 6.898778 6.326608 5.359664 3.801196 36 H 5.939117 4.878563 2.758486 2.181324 2.210598 37 H 9.279558 9.328397 7.022115 5.721878 5.844167 38 H 11.212898 10.999015 8.622094 7.391887 7.332450 39 H 13.427991 13.012083 10.636567 9.481480 9.283149 40 H 12.380707 11.363102 9.255887 8.410324 7.936215 41 H 9.909960 8.964999 6.822174 5.929528 5.502627 42 H 4.145217 2.665617 1.087004 2.177700 2.912585 43 H 3.901818 3.166370 1.093298 2.117236 3.553317 16 17 18 19 20 16 C 0.000000 17 C 1.346654 0.000000 18 C 2.416168 1.452812 0.000000 19 C 2.759628 2.369774 1.346311 0.000000 20 C 2.442299 2.733485 2.358105 1.332954 0.000000 21 C 2.635471 3.735363 4.064816 3.639441 2.650497 22 C 3.087975 4.139211 4.661987 4.592579 3.875031 23 C 4.715679 5.577052 6.323350 6.626001 6.135095 24 C 4.818629 5.566119 6.005401 6.185686 5.769024 25 C 6.073928 6.646217 6.897462 7.101836 6.834523 26 C 7.119782 7.665332 8.030049 8.358290 8.124244 27 C 8.331560 8.775283 9.006287 9.332592 9.188970 28 C 8.632672 8.990950 8.997157 9.219699 9.148533 29 C 7.803794 8.149983 8.011401 8.106229 8.034116 30 C 6.496068 6.943086 6.900473 6.968731 6.796666 31 C 9.999255 10.286036 10.208945 10.435202 10.432222 32 H 5.543227 6.152645 6.822091 6.423876 5.615296 33 H 5.553589 6.154858 6.027262 4.910949 3.901830 34 H 1.082999 2.110210 3.400542 3.842389 3.432850 35 H 3.304322 2.189966 1.088612 2.162541 3.331290 36 H 3.477671 4.391564 4.383841 3.707832 2.727515 37 H 5.539949 6.345512 7.181336 7.589344 7.141492 38 H 7.148987 7.757094 8.306411 8.710980 8.424592 39 H 9.179842 9.616247 9.919022 10.311234 10.176140 40 H 8.317256 8.585619 8.269297 8.271883 8.265002 41 H 5.974808 6.410989 6.222410 6.141430 5.953816 42 H 4.316230 5.255736 5.275150 4.260664 2.959132 43 H 4.670006 5.863956 6.283123 5.524574 4.197309 21 22 23 24 25 21 C 0.000000 22 C 1.477869 0.000000 23 C 3.889587 2.424062 0.000000 24 C 3.614033 2.217070 1.368280 0.000000 25 C 4.865866 3.587835 2.540317 1.475307 0.000000 26 C 6.102468 4.724470 3.019891 2.507594 1.401480 27 C 7.286653 5.975930 4.404476 3.778774 2.422218 28 C 7.450262 6.306054 5.208733 4.267779 2.792579 29 C 6.486455 5.516999 4.957340 3.765372 2.422489 30 C 5.124486 4.130490 3.776326 2.486084 1.400839 31 C 8.830860 7.726553 6.622568 5.705676 4.230485 32 H 6.296685 7.324927 9.051785 9.462634 10.890984 33 H 5.004306 6.456391 8.791146 8.601365 9.775226 34 H 2.957493 3.052485 4.255549 4.660952 6.004463 35 H 4.884492 5.289506 6.705911 6.301019 7.007888 36 H 1.085511 2.132840 4.487717 3.915442 4.949515 37 H 4.931323 3.482720 1.080101 2.213519 2.947307 38 H 6.301792 4.846086 2.717089 2.736018 2.163074 39 H 8.232794 6.871214 5.065017 4.654472 3.406370 40 H 6.946445 6.153813 5.901286 4.635267 3.406822 41 H 4.465311 3.731099 4.045097 2.677230 2.147320 42 H 2.751271 4.143514 6.476830 6.202398 7.349015 43 H 3.088009 4.118069 6.093723 6.143860 7.423214 26 27 28 29 30 26 C 0.000000 27 C 1.385589 0.000000 28 C 2.407580 1.400279 0.000000 29 C 2.790617 2.428153 1.399010 0.000000 30 C 2.415977 2.790767 2.407658 1.386847 0.000000 31 C 3.721544 2.455516 1.437907 2.455452 3.722512 32 H 11.912555 13.231966 13.614168 12.741927 11.367242 33 H 11.063886 12.184701 12.159773 11.009183 9.760085 34 H 6.905190 8.188510 8.660990 7.973495 6.648627 35 H 8.078010 8.938776 8.859182 7.903382 6.919884 36 H 6.278959 7.341615 7.315780 6.220864 4.928425 37 H 2.908167 4.245035 5.286439 5.318896 4.320637 38 H 1.084416 2.132421 3.385340 3.874979 3.404271 39 H 2.148834 1.084075 2.156958 3.408932 3.874821 40 H 3.874822 3.409108 2.155677 1.084227 2.150277 41 H 3.394425 3.874043 3.393337 2.147153 1.083336 42 H 8.625495 9.738347 9.747831 8.647680 7.377684 43 H 8.541036 9.753997 9.984356 9.056802 7.738428 31 32 33 34 35 31 C 0.000000 32 H 15.026478 0.000000 33 H 13.449489 4.169065 0.000000 34 H 10.057666 5.528195 6.131278 0.000000 35 H 9.984961 7.850789 7.018042 4.186074 0.000000 36 H 8.634542 6.862260 4.857885 3.968602 5.133735 37 H 6.628830 9.746096 9.767532 4.951898 7.506600 38 H 4.585887 11.766765 11.284683 6.773448 8.410047 39 H 2.674209 14.044423 13.168791 8.956572 9.828121 40 H 2.674250 13.217181 11.185413 8.605730 8.104617 41 H 4.599740 10.740759 8.869089 6.275360 6.291172 42 H 11.055811 5.194401 2.568238 4.800145 6.249609 43 H 11.346096 4.809607 3.514622 4.755597 7.300750 36 37 38 39 40 36 H 0.000000 37 H 5.559832 0.000000 38 H 6.637398 2.236354 0.000000 39 H 8.345447 4.693868 2.458759 0.000000 40 H 6.535885 6.342654 4.959156 4.302050 0.000000 41 H 4.112663 4.796672 4.296786 4.958112 2.482175 42 H 2.485497 7.481146 8.868512 10.714268 8.903412 43 H 3.242526 6.967343 8.591451 10.635731 9.480975 41 42 43 41 H 0.000000 42 H 6.544334 0.000000 43 H 7.088441 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277359 0.0637544 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4231189736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000745 -0.000925 0.000570 Rot= 1.000000 0.000019 -0.000020 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2101 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2129 1790. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408599 A.U. after 7 cycles NFock= 7 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 0.000000625 0.000003392 -0.000000490 2 9 -0.000010298 -0.000006576 -0.000002866 3 9 -0.000009861 -0.000005111 0.000006649 4 8 -0.000002190 -0.000007561 -0.000002514 5 1 -0.000004000 0.000001060 -0.000002250 6 7 -0.000003088 -0.000004293 -0.000007349 7 7 0.000002429 0.000005297 0.000004866 8 7 -0.000003558 -0.000005991 -0.000015985 9 7 -0.000001821 -0.000001783 0.000003500 10 7 -0.000000800 -0.000005853 -0.000003792 11 6 -0.000003171 0.000002097 -0.000001697 12 6 0.000003289 0.000006213 0.000027910 13 6 -0.000007388 -0.000002968 0.000006545 14 6 0.000025698 0.000032956 -0.000008846 15 6 -0.000020492 -0.000025346 0.000005288 16 6 -0.000000609 0.000002301 -0.000002125 17 6 0.000017083 0.000017597 0.000002621 18 6 -0.000005766 -0.000006500 0.000000701 19 6 -0.000003889 -0.000007119 -0.000000587 20 6 0.000026650 0.000020628 -0.000005841 21 6 -0.000008934 -0.000002366 0.000012724 22 6 0.000003257 -0.000004858 -0.000006469 23 6 -0.000002218 0.000005088 0.000003600 24 6 0.000001525 -0.000000359 -0.000002642 25 6 0.000000940 0.000003314 0.000001203 26 6 0.000002351 0.000000676 -0.000004831 27 6 0.000000554 0.000003987 0.000001507 28 6 -0.000000775 -0.000009243 -0.000006106 29 6 -0.000003992 -0.000001450 0.000008057 30 6 -0.000001473 -0.000013934 -0.000005540 31 6 0.000000365 0.000003393 0.000010054 32 1 0.000000867 0.000002808 -0.000002983 33 1 0.000001294 0.000003478 -0.000002136 34 1 -0.000000836 -0.000000052 -0.000001283 35 1 0.000004630 0.000004937 0.000002901 36 1 0.000000878 0.000003951 -0.000005337 37 1 -0.000000462 -0.000003959 -0.000003147 38 1 -0.000001308 -0.000003795 -0.000001071 39 1 -0.000000637 -0.000003406 -0.000001149 40 1 0.000000383 -0.000002499 0.000000160 41 1 0.000001085 0.000000528 0.000000052 42 1 0.000000602 0.000001794 -0.000000652 43 1 0.000003062 -0.000000475 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032956 RMS 0.000007844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013055 RMS 0.000003288 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.09D-08 DEPred=-1.35D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.56D-03 DXMaxT set to 3.37D-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 --- 0.00002 0.00177 0.00202 0.00265 0.00893 Eigenvalues --- 0.01195 0.01480 0.01501 0.01728 0.01799 Eigenvalues --- 0.01823 0.01854 0.01917 0.02023 0.02075 Eigenvalues --- 0.02096 0.02145 0.02148 0.02167 0.02183 Eigenvalues --- 0.02205 0.02209 0.02218 0.02250 0.02352 Eigenvalues --- 0.02500 0.02513 0.02539 0.02574 0.02665 Eigenvalues --- 0.02977 0.03288 0.04353 0.05142 0.05737 Eigenvalues --- 0.05812 0.06118 0.06538 0.06719 0.07123 Eigenvalues --- 0.08294 0.08603 0.09262 0.10355 0.12519 Eigenvalues --- 0.13042 0.15594 0.15818 0.15933 0.15971 Eigenvalues --- 0.16002 0.16005 0.16077 0.16098 0.16237 Eigenvalues --- 0.16646 0.17447 0.17831 0.20757 0.21041 Eigenvalues --- 0.21980 0.22442 0.22774 0.23251 0.23826 Eigenvalues --- 0.24057 0.24212 0.24627 0.24680 0.25026 Eigenvalues --- 0.25558 0.25810 0.26200 0.27811 0.28023 Eigenvalues --- 0.29203 0.30500 0.31271 0.31797 0.32494 Eigenvalues --- 0.33379 0.33896 0.34520 0.34812 0.34975 Eigenvalues --- 0.35130 0.35207 0.35293 0.35344 0.35433 Eigenvalues --- 0.35455 0.35590 0.35607 0.35863 0.35936 Eigenvalues --- 0.36086 0.36460 0.38506 0.40232 0.41944 Eigenvalues --- 0.42486 0.43179 0.45335 0.45776 0.46542 Eigenvalues --- 0.47033 0.47761 0.48379 0.49231 0.50417 Eigenvalues --- 0.50669 0.51655 0.52156 0.53745 0.54975 Eigenvalues --- 0.55875 0.56600 0.58435 0.59500 0.62000 Eigenvalues --- 0.64519 0.68438 1.30078 Eigenvalue 1 is 1.68D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50813 0.50521 0.47812 0.47519 0.06165 D83 D92 D4 D99 D75 1 0.06071 0.05874 -0.05062 -0.04463 0.03518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.83934785D-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: 1.79108 0.19068 -0.98176 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00570546 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29508 -0.00000 0.00002 -0.00002 -0.00000 3.29508 R2 3.23897 0.00000 -0.00001 0.00001 -0.00001 3.23897 R3 2.53578 0.00001 -0.00004 0.00004 0.00000 2.53578 R4 2.54984 -0.00001 0.00004 -0.00005 -0.00002 2.54982 R5 1.84804 0.00000 -0.00002 0.00000 -0.00002 1.84802 R6 2.60615 0.00001 0.00000 0.00002 0.00002 2.60617 R7 2.56114 -0.00000 0.00003 -0.00002 0.00002 2.56115 R8 2.49879 0.00001 -0.00002 0.00003 0.00001 2.49880 R9 2.55185 -0.00000 0.00001 -0.00002 -0.00001 2.55185 R10 2.49598 0.00000 -0.00002 0.00002 -0.00001 2.49598 R11 2.53397 -0.00001 0.00001 -0.00002 -0.00001 2.53395 R12 2.74947 -0.00000 -0.00003 0.00003 -0.00000 2.74947 R13 2.45741 0.00000 -0.00001 0.00000 -0.00000 2.45741 R14 2.60391 -0.00000 0.00001 0.00000 0.00001 2.60392 R15 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 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 2.86581 -0.00001 0.00002 -0.00004 -0.00002 2.86579 R19 2.05414 0.00000 -0.00001 0.00001 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95058 -0.00001 -0.00001 -0.00009 -0.00010 2.95047 R22 2.77713 0.00000 -0.00002 0.00006 0.00004 2.77717 R23 2.79925 -0.00000 -0.00005 0.00009 0.00004 2.79929 R24 2.78093 0.00001 -0.00004 0.00009 0.00005 2.78098 R25 2.98096 -0.00000 0.00013 -0.00013 -0.00001 2.98096 R26 2.54481 -0.00000 0.00001 -0.00002 -0.00001 2.54479 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74542 -0.00001 -0.00004 0.00007 0.00004 2.74545 R29 2.54416 -0.00000 0.00006 -0.00010 -0.00003 2.54413 R30 2.05718 -0.00000 0.00001 -0.00002 -0.00001 2.05717 R31 2.51892 -0.00000 0.00004 -0.00008 -0.00003 2.51889 R32 2.79277 -0.00000 -0.00004 0.00001 -0.00002 2.79274 R33 2.05132 0.00000 0.00000 -0.00000 0.00000 2.05132 R34 2.58567 -0.00000 0.00001 -0.00000 0.00001 2.58568 R35 2.04110 0.00000 -0.00001 0.00000 -0.00001 2.04109 R36 2.78793 -0.00000 0.00002 -0.00000 0.00002 2.78794 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.64720 -0.00001 0.00001 -0.00001 -0.00000 2.64720 R39 2.61838 0.00000 0.00001 -0.00001 0.00000 2.61839 R40 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04923 R41 2.64614 -0.00000 -0.00002 0.00000 -0.00001 2.64613 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64375 -0.00000 -0.00000 -0.00001 -0.00001 2.64374 R44 2.71725 0.00001 -0.00000 0.00000 0.00000 2.71726 R45 2.62076 0.00001 -0.00000 0.00001 0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04721 0.00000 -0.00000 0.00000 -0.00000 2.04720 A1 1.55371 0.00000 -0.00000 0.00001 0.00001 1.55372 A2 1.87039 0.00000 0.00001 0.00001 0.00002 1.87041 A3 1.79479 0.00000 -0.00001 0.00000 -0.00001 1.79478 A4 1.79504 -0.00000 -0.00001 0.00000 -0.00001 1.79503 A5 1.91221 0.00001 -0.00000 0.00001 0.00001 1.91222 A6 2.09740 0.00000 -0.00006 0.00006 -0.00000 2.09740 A7 2.27356 -0.00001 0.00007 -0.00008 -0.00001 2.27354 A8 1.94970 0.00000 0.00003 0.00000 0.00003 1.94974 A9 1.99854 -0.00000 0.00001 -0.00000 0.00001 1.99854 A10 2.15968 -0.00000 -0.00002 0.00001 -0.00002 2.15966 A11 2.12497 0.00000 0.00001 -0.00000 0.00001 2.12499 A12 1.92418 -0.00001 0.00001 -0.00001 0.00000 1.92418 A13 2.21706 -0.00000 0.00004 -0.00003 0.00001 2.21708 A14 2.14194 0.00001 -0.00005 0.00004 -0.00002 2.14192 A15 1.92399 -0.00001 -0.00005 0.00004 -0.00000 1.92399 A16 1.88832 0.00000 0.00004 -0.00005 -0.00000 1.88832 A17 1.90418 0.00000 -0.00002 0.00001 -0.00001 1.90417 A18 1.96326 0.00000 -0.00000 -0.00002 -0.00002 1.96324 A19 1.87320 0.00000 0.00001 0.00003 0.00005 1.87324 A20 1.91031 -0.00000 0.00001 -0.00002 -0.00001 1.91031 A21 1.97959 -0.00000 -0.00002 0.00004 0.00002 1.97961 A22 2.00563 -0.00001 -0.00002 0.00002 -0.00000 2.00563 A23 2.00221 -0.00000 0.00000 -0.00003 -0.00003 2.00218 A24 2.11709 0.00001 -0.00002 0.00003 0.00001 2.11710 A25 2.10861 0.00000 0.00003 -0.00006 -0.00003 2.10858 A26 2.03160 0.00001 -0.00002 0.00008 0.00006 2.03166 A27 2.14741 -0.00001 0.00005 -0.00005 0.00000 2.14741 A28 1.94779 0.00000 0.00003 -0.00007 -0.00004 1.94775 A29 2.07630 0.00000 0.00009 -0.00004 0.00005 2.07636 A30 2.10681 -0.00001 -0.00014 0.00008 -0.00006 2.10675 A31 2.10004 -0.00000 0.00001 0.00001 0.00001 2.10005 A32 2.08540 0.00000 0.00001 -0.00002 -0.00000 2.08540 A33 2.09764 0.00000 -0.00002 0.00001 -0.00001 2.09764 A34 2.10961 -0.00001 0.00001 -0.00001 0.00000 2.10961 A35 2.07420 0.00000 0.00003 -0.00000 0.00002 2.07422 A36 2.08184 0.00000 -0.00004 0.00002 -0.00002 2.08182 A37 2.01827 -0.00000 0.00015 -0.00023 -0.00008 2.01819 A38 2.06495 0.00001 -0.00008 0.00013 0.00005 2.06500 A39 2.18069 -0.00000 -0.00004 0.00006 0.00002 2.18071 A40 2.15226 0.00000 -0.00022 0.00032 0.00010 2.15237 A41 2.06044 -0.00000 -0.00007 0.00010 0.00003 2.06047 A42 2.12849 0.00001 -0.00007 0.00011 0.00004 2.12854 A43 2.08585 -0.00001 0.00016 -0.00025 -0.00008 2.08576 A44 2.18382 0.00001 0.00003 -0.00003 -0.00000 2.18382 A45 2.03209 -0.00001 0.00000 -0.00002 -0.00001 2.03208 A46 2.12809 -0.00000 0.00021 -0.00004 0.00018 2.12827 A47 1.93505 -0.00000 -0.00004 0.00005 0.00001 1.93506 A48 1.94962 0.00000 -0.00010 0.00003 -0.00007 1.94955 A49 1.99279 -0.00000 -0.00002 -0.00000 -0.00002 1.99277 A50 2.19238 0.00000 0.00003 0.00000 0.00003 2.19241 A51 2.09795 -0.00000 -0.00001 0.00000 -0.00001 2.09794 A52 1.93222 -0.00000 0.00002 -0.00001 0.00001 1.93223 A53 2.09916 -0.00000 -0.00006 -0.00007 -0.00013 2.09903 A54 2.25180 0.00000 0.00004 0.00008 0.00012 2.25191 A55 1.99630 0.00000 -0.00003 0.00000 -0.00003 1.99627 A56 2.07810 -0.00000 -0.00005 -0.00000 -0.00005 2.07805 A57 2.20878 -0.00000 0.00008 0.00000 0.00009 2.20886 A58 2.11681 0.00000 0.00006 -0.00001 0.00005 2.11685 A59 2.08744 -0.00000 -0.00003 0.00002 -0.00001 2.08743 A60 2.07894 -0.00000 -0.00002 -0.00001 -0.00003 2.07890 A61 2.10671 0.00000 0.00000 0.00001 0.00001 2.10672 A62 2.10163 0.00000 0.00007 -0.00000 0.00007 2.10170 A63 2.07485 -0.00000 -0.00008 -0.00001 -0.00008 2.07477 A64 2.08715 0.00000 0.00001 -0.00000 0.00001 2.08716 A65 2.10223 -0.00000 -0.00000 -0.00001 -0.00001 2.10222 A66 2.09381 0.00000 -0.00001 0.00001 -0.00001 2.09381 A67 2.09998 -0.00000 -0.00001 -0.00001 -0.00001 2.09996 A68 2.09088 0.00000 0.00000 0.00001 0.00001 2.09089 A69 2.09233 -0.00000 0.00001 -0.00000 0.00001 2.09233 A70 2.08728 0.00000 -0.00001 0.00000 -0.00000 2.08727 A71 2.09338 0.00000 -0.00002 0.00001 -0.00000 2.09337 A72 2.10253 -0.00000 0.00002 -0.00002 0.00001 2.10254 A73 2.10633 0.00000 0.00002 0.00000 0.00003 2.10635 A74 2.07828 0.00000 -0.00004 0.00002 -0.00002 2.07825 A75 2.09858 -0.00000 0.00002 -0.00002 -0.00000 2.09858 A76 3.14173 -0.00000 0.00008 -0.00005 0.00004 3.14177 A77 3.14177 -0.00000 0.00001 -0.00000 0.00000 3.14177 D1 0.00868 0.00000 0.00004 0.00001 0.00006 0.00874 D2 3.13778 0.00000 0.00020 -0.00001 0.00019 3.13797 D3 -0.00847 -0.00000 0.00003 -0.00000 0.00002 -0.00845 D4 3.13677 0.00000 0.00085 0.00007 0.00092 3.13769 D5 -0.89775 -0.00000 0.00010 -0.00003 0.00007 -0.89768 D6 1.64410 -0.00000 0.00000 0.00012 0.00012 1.64423 D7 2.86365 -0.00000 0.00006 0.00007 0.00013 2.86378 D8 -0.00670 -0.00000 -0.00003 0.00002 -0.00001 -0.00671 D9 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D10 0.00546 0.00000 0.00000 -0.00000 0.00000 0.00546 D11 -3.13153 0.00000 0.00010 -0.00004 0.00006 -3.13147 D12 -0.00133 -0.00000 -0.00004 0.00003 -0.00002 -0.00134 D13 3.13370 -0.00000 0.00018 -0.00013 0.00005 3.13375 D14 0.00507 0.00000 0.00004 -0.00003 0.00002 0.00509 D15 -3.13622 -0.00000 0.00002 -0.00001 0.00001 -3.13622 D16 -0.00278 0.00000 0.00002 -0.00002 0.00001 -0.00277 D17 3.13445 -0.00000 -0.00007 0.00002 -0.00004 3.13440 D18 -3.13693 0.00000 -0.00022 0.00016 -0.00006 -3.13700 D19 0.00029 0.00000 -0.00032 0.00020 -0.00012 0.00018 D20 -0.82771 0.00000 -0.00045 0.00025 -0.00020 -0.82791 D21 -2.98116 0.00000 -0.00045 0.00028 -0.00017 -2.98132 D22 1.22510 0.00000 -0.00048 0.00032 -0.00015 1.22495 D23 2.30577 -0.00000 -0.00018 0.00006 -0.00012 2.30565 D24 0.15233 0.00000 -0.00018 0.00009 -0.00009 0.15224 D25 -1.92460 0.00000 -0.00020 0.00013 -0.00007 -1.92467 D26 -0.00629 0.00000 -0.00010 -0.00002 -0.00012 -0.00641 D27 -3.13613 -0.00000 -0.00024 0.00000 -0.00024 -3.13637 D28 -0.00051 -0.00000 0.00012 0.00002 0.00014 -0.00037 D29 -3.13918 -0.00000 -0.00042 0.00004 -0.00038 -3.13956 D30 1.20818 0.00000 0.00016 -0.00021 -0.00005 1.20813 D31 -1.29104 0.00000 0.00026 -0.00036 -0.00010 -1.29114 D32 -2.59502 -0.00000 0.00018 -0.00029 -0.00011 -2.59514 D33 -2.96583 -0.00000 0.00018 -0.00025 -0.00008 -2.96591 D34 0.81813 0.00000 0.00028 -0.00040 -0.00012 0.81801 D35 -0.48585 -0.00000 0.00020 -0.00033 -0.00013 -0.48599 D36 -0.86367 0.00000 0.00019 -0.00026 -0.00007 -0.86374 D37 2.92029 0.00000 0.00030 -0.00041 -0.00012 2.92017 D38 1.61630 0.00000 0.00022 -0.00034 -0.00013 1.61618 D39 -0.03947 -0.00000 -0.00009 0.00002 -0.00007 -0.03954 D40 -2.55976 -0.00000 -0.00020 0.00010 -0.00009 -2.55986 D41 2.45093 -0.00000 -0.00019 0.00018 -0.00002 2.45092 D42 -0.06937 -0.00000 -0.00030 0.00026 -0.00003 -0.06940 D43 0.07410 0.00000 0.00025 -0.00007 0.00018 0.07428 D44 2.66964 0.00000 0.00007 -0.00008 -0.00002 2.66963 D45 -2.39795 0.00000 0.00023 -0.00001 0.00022 -2.39773 D46 0.19760 0.00000 0.00005 -0.00002 0.00003 0.19762 D47 -2.86887 0.00000 0.00010 -0.00031 -0.00020 -2.86908 D48 0.28789 0.00000 -0.00001 -0.00027 -0.00028 0.28761 D49 -0.27980 -0.00000 0.00021 -0.00038 -0.00018 -0.27997 D50 2.87697 -0.00000 0.00010 -0.00034 -0.00025 2.87672 D51 2.30121 -0.00000 0.00012 -0.00040 -0.00028 2.30093 D52 -0.82521 -0.00000 0.00001 -0.00036 -0.00035 -0.82556 D53 0.05990 0.00000 -0.00032 0.00064 0.00032 0.06023 D54 3.06530 0.00000 -0.00013 0.00033 0.00020 3.06550 D55 -2.48640 0.00000 -0.00041 0.00068 0.00027 -2.48612 D56 0.51900 -0.00000 -0.00021 0.00036 0.00015 0.51915 D57 1.22690 -0.00000 -0.00040 0.00074 0.00034 1.22724 D58 -2.05089 -0.00000 -0.00021 0.00042 0.00021 -2.05067 D59 -0.20719 0.00000 -0.00005 0.00018 0.00013 -0.20706 D60 -2.55894 -0.00000 -0.00008 0.00010 0.00002 -2.55891 D61 2.32182 0.00000 -0.00008 0.00011 0.00003 2.32184 D62 -0.02993 0.00000 -0.00011 0.00003 -0.00008 -0.03001 D63 3.13377 0.00000 -0.00007 0.00006 -0.00000 3.13376 D64 -0.21025 0.00000 -0.00008 0.00012 0.00004 -0.21021 D65 -0.02311 -0.00000 0.00005 0.00002 0.00007 -0.02304 D66 2.91606 0.00000 0.00003 0.00009 0.00012 2.91618 D67 -2.83445 0.00000 0.00003 0.00011 0.00014 -2.83430 D68 0.50633 0.00000 -0.00010 0.00031 0.00021 0.50654 D69 0.50544 0.00000 0.00005 0.00005 0.00010 0.50554 D70 -2.43697 0.00000 -0.00008 0.00025 0.00017 -2.43680 D71 -0.26968 -0.00000 -0.00009 -0.00002 -0.00012 -0.26979 D72 2.65777 -0.00000 0.00004 -0.00023 -0.00019 2.65758 D73 2.74807 -0.00000 0.00038 -0.00052 -0.00014 2.74792 D74 -0.25183 0.00000 0.00018 -0.00019 -0.00001 -0.25185 D75 -0.11035 -0.00000 -0.00179 0.00047 -0.00132 -0.11167 D76 3.01806 -0.00000 -0.00163 0.00044 -0.00119 3.01687 D77 1.20945 -0.00000 -0.00170 0.00041 -0.00129 1.20817 D78 -1.94533 -0.00000 -0.00153 0.00038 -0.00115 -1.94648 D79 -2.72774 -0.00000 -0.00165 0.00050 -0.00115 -2.72889 D80 0.40066 -0.00000 -0.00148 0.00047 -0.00101 0.39965 D81 0.00702 0.00000 -0.00009 -0.00001 -0.00010 0.00692 D82 -3.13776 0.00000 0.00050 -0.00003 0.00048 -3.13728 D83 -3.13863 -0.00000 -0.00100 -0.00009 -0.00109 -3.13972 D84 -0.00022 -0.00000 -0.00041 -0.00011 -0.00052 -0.00074 D85 -3.10789 -0.00000 -0.00818 -0.00046 -0.00864 -3.11653 D86 0.03485 -0.00000 -0.00829 -0.00044 -0.00874 0.02611 D87 0.03702 -0.00000 -0.00880 -0.00044 -0.00924 0.02778 D88 -3.10343 -0.00000 -0.00891 -0.00042 -0.00933 -3.11276 D89 -3.13834 -0.00000 -0.00055 -0.00002 -0.00057 -3.13891 D90 0.00564 -0.00000 -0.00110 -0.00005 -0.00115 0.00450 D91 0.00212 0.00000 -0.00044 -0.00003 -0.00048 0.00164 D92 -3.13709 0.00000 -0.00099 -0.00007 -0.00105 -3.13814 D93 3.13889 0.00000 0.00046 0.00001 0.00047 3.13936 D94 -0.00207 0.00000 0.00037 0.00001 0.00038 -0.00169 D95 -0.00159 -0.00000 0.00036 0.00003 0.00038 -0.00121 D96 3.14064 -0.00000 0.00027 0.00002 0.00029 3.14093 D97 -0.00112 -0.00000 0.00021 0.00002 0.00023 -0.00089 D98 -3.14153 0.00000 -0.00004 0.00001 -0.00003 -3.14156 D99 3.13813 -0.00000 0.00074 0.00005 0.00079 3.13892 D100 -0.00229 0.00000 0.00050 0.00004 0.00054 -0.00175 D101 -0.00044 0.00000 0.00012 0.00001 0.00012 -0.00032 D102 -3.14123 0.00000 -0.00002 0.00000 -0.00002 -3.14125 D103 3.13998 -0.00000 0.00036 0.00002 0.00038 3.14036 D104 -0.00081 -0.00000 0.00023 0.00001 0.00024 -0.00057 D105 0.00096 -0.00000 -0.00020 -0.00001 -0.00022 0.00075 D106 -3.14135 0.00000 -0.00010 -0.00001 -0.00011 -3.14146 D107 -3.14143 -0.00000 -0.00007 -0.00001 -0.00008 -3.14150 D108 -0.00055 0.00000 0.00004 -0.00001 0.00003 -0.00052 D109 0.00006 0.00000 -0.00004 -0.00000 -0.00004 0.00002 D110 3.14101 0.00000 0.00005 0.00000 0.00006 3.14107 D111 -3.14081 -0.00000 -0.00014 -0.00000 -0.00015 -3.14095 D112 0.00014 -0.00000 -0.00005 0.00000 -0.00005 0.00009 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.032558 0.000006 NO RMS Displacement 0.005706 0.000004 NO Predicted change in Energy=-2.196668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663549 5.297350 7.303362 2 9 0 -1.115891 7.888332 3.842149 3 9 0 3.872297 9.624968 3.879823 4 8 0 3.127377 5.625841 4.908103 5 1 0 3.270600 5.387661 3.970496 6 7 0 5.251854 7.466114 0.948971 7 7 0 4.356632 6.058534 2.460209 8 7 0 4.951497 7.099333 3.081816 9 7 0 2.053019 7.545800 8.478779 10 7 0 -0.383440 9.415529 15.448758 11 6 0 4.559638 6.324556 1.182487 12 6 0 5.476866 7.927638 2.167520 13 6 0 4.940488 7.187037 4.534083 14 6 0 3.542899 6.931556 5.064436 15 6 0 2.414603 8.001868 4.926191 16 6 0 1.062462 7.494833 4.596129 17 6 0 0.109919 8.337219 4.152841 18 6 0 0.327909 9.770359 4.249318 19 6 0 1.612663 10.169037 4.194832 20 6 0 2.643955 9.340980 4.360612 21 6 0 3.074518 7.582183 6.296133 22 6 0 2.300270 6.919400 7.366328 23 6 0 1.023374 5.518992 8.877784 24 6 0 1.327423 6.765692 9.352646 25 6 0 0.954287 7.320189 10.667888 26 6 0 0.242714 6.557547 11.603939 27 6 0 -0.104283 7.091503 12.834526 28 6 0 0.261486 8.406944 13.145315 29 6 0 0.973172 9.179214 12.221020 30 6 0 1.314628 8.634466 10.992193 31 6 0 -0.095871 8.965534 14.421190 32 1 0 4.195502 5.673162 0.401297 33 1 0 5.998439 8.835669 2.433316 34 1 0 0.840920 6.442895 4.727394 35 1 0 -0.508759 10.401208 4.544422 36 1 0 3.696334 8.381595 6.686801 37 1 0 0.470305 4.724795 9.357341 38 1 0 -0.044201 5.536863 11.376285 39 1 0 -0.654719 6.497819 13.555482 40 1 0 1.253369 10.197047 12.468102 41 1 0 1.865202 9.223231 10.268428 42 1 0 5.320496 8.165105 4.817906 43 1 0 5.591500 6.410399 4.944347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139890 0.000000 3 F 5.943691 5.281983 0.000000 4 O 2.826299 4.925489 4.195865 0.000000 5 H 3.701184 5.050855 4.280775 0.977931 0.000000 6 N 7.612999 7.006920 3.892779 4.855382 4.168327 7 N 5.593589 5.933501 3.869023 2.773171 1.977499 8 N 5.646166 6.165535 2.860126 2.972191 2.558317 9 N 2.566869 5.626513 5.364988 4.194069 5.144384 10 N 9.353985 11.729543 12.328642 11.738525 12.701426 11 C 6.848911 6.459940 4.317497 4.052133 3.211290 12 C 6.916406 6.802234 2.896128 4.281257 3.817043 13 C 4.688086 6.135985 2.740912 2.421692 2.518712 14 C 3.348936 4.910574 2.960791 1.379126 1.911665 15 C 3.678238 3.694919 2.419548 2.480700 2.912072 16 C 3.538269 2.338493 3.598019 2.802558 3.115681 17 C 4.645466 1.341879 3.986016 4.126384 4.327014 18 C 5.578434 2.406734 3.566561 5.044606 5.286324 19 C 5.779176 3.573654 2.345461 4.841873 5.065633 20 C 5.096265 4.063918 1.349308 3.786252 4.021643 21 C 2.868066 4.865726 3.263124 2.399311 3.203586 22 C 1.743681 5.002882 4.684772 2.898322 3.849603 23 C 1.713988 5.962201 7.067886 4.494064 5.398958 24 C 2.543339 6.131531 6.678595 4.928799 5.885783 25 C 3.989356 7.155357 7.739807 6.385003 7.345409 26 C 4.701258 7.991381 9.068898 7.350073 8.294949 27 C 6.077663 9.084114 10.120195 8.684468 9.636594 28 C 6.764892 9.418865 10.018526 9.154208 10.116726 29 C 6.303082 8.731324 8.841899 8.411053 9.366173 30 C 4.986538 7.588628 7.622898 7.025243 7.979461 31 C 8.198451 10.682552 11.282802 10.584975 11.547784 32 H 7.361421 6.705024 5.274597 4.631893 3.698126 33 H 7.418107 7.314093 2.689955 4.966946 4.657551 34 H 2.936768 2.588833 4.475847 2.434773 2.754952 35 H 6.195163 2.678870 4.498654 6.013142 6.304649 36 H 3.744987 5.611850 3.075071 3.328913 4.064875 37 H 2.443457 6.552963 8.098670 5.260004 6.107303 38 H 4.422949 7.964994 9.394067 7.204458 8.115164 39 H 6.775286 9.823189 11.130647 9.478490 10.416936 40 H 7.130906 9.238540 8.996921 9.031136 9.970393 41 H 4.923903 7.208740 6.708509 6.577795 7.506710 42 H 5.270177 6.515810 2.260194 3.356452 3.554486 43 H 4.715149 6.956164 3.797673 2.586261 2.716791 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184896 1.350379 0.000000 9 N 8.181498 6.613757 6.142289 0.000000 10 N 15.678029 14.228145 13.666293 7.616615 0.000000 11 C 1.355304 1.320814 2.088368 7.810918 15.411509 12 C 1.322307 2.198668 1.340909 7.190307 14.592748 13 C 3.609414 2.432152 1.454955 4.901715 12.346680 14 C 4.488133 2.864669 2.437843 3.775549 11.376309 15 C 4.914806 3.691760 3.263759 3.599947 10.979612 16 C 5.554601 4.180511 4.192154 4.007339 11.115721 17 C 6.120711 5.108031 5.110806 4.807881 11.357988 18 C 6.359802 5.762740 5.465804 5.080650 11.227617 19 C 5.575403 5.237797 4.670085 5.042567 11.454390 20 C 4.685676 4.161640 3.461943 4.531134 11.494245 21 C 5.774635 4.321995 3.753403 2.410130 9.954354 22 C 7.084718 5.388852 5.041669 1.300406 8.874606 23 C 9.194423 7.251689 7.177804 2.308100 7.767871 24 C 9.301264 7.561870 7.250416 1.377934 6.863765 25 C 10.627687 8.974059 8.577585 2.459738 5.388569 26 C 11.808697 10.038981 9.751551 3.744393 4.831435 27 C 13.042046 11.339897 10.985278 4.881893 3.509021 28 C 13.211349 11.681470 11.179448 5.072250 2.595963 29 C 12.177886 10.791658 10.182240 4.223562 3.509207 30 C 10.850489 9.417217 8.840674 2.836841 4.832646 31 C 14.572135 13.089710 12.551495 6.476544 1.158053 32 H 2.151860 2.100855 3.129005 8.564036 16.167811 33 H 2.153219 3.226256 2.128732 7.333329 14.507458 34 H 5.897440 4.200964 4.476124 4.093712 11.193001 35 H 7.397750 6.846517 6.546449 5.495018 10.949512 36 H 6.015019 4.867925 4.026854 2.571035 9.720363 37 H 10.053793 8.028253 8.068565 3.351854 7.735452 38 H 11.853232 9.956701 9.807983 4.102402 5.634196 39 H 13.955262 12.182435 11.894922 5.848336 3.488713 40 H 12.495450 11.265677 10.553405 4.856259 3.489158 41 H 10.070212 8.785831 8.104539 2.460060 5.650591 42 H 3.932170 3.305361 2.070275 4.945901 12.129034 43 H 4.146435 2.796364 2.086446 5.128566 12.452845 11 12 13 14 15 11 C 0.000000 12 C 2.093196 0.000000 13 C 3.481683 2.537088 0.000000 14 C 4.058538 3.622779 1.516509 0.000000 15 C 4.629241 4.122285 2.682870 1.561324 0.000000 16 C 5.025210 5.056919 3.890716 2.586342 1.481320 17 C 5.716101 5.737018 4.980227 3.819981 2.453997 18 C 6.259916 5.851604 5.294387 4.365706 2.817803 19 C 5.704289 4.905704 4.481276 3.868244 2.423761 20 C 4.782168 3.851309 3.153352 2.666233 1.471634 21 C 5.471433 4.789161 2.596691 1.469617 1.577455 22 C 6.610482 6.175347 3.881236 2.615909 2.671905 23 C 8.507155 8.406117 6.082260 4.783823 4.869833 24 C 8.797346 8.378188 6.037410 4.829554 4.722667 25 C 10.196208 9.647745 7.316494 6.184709 5.963580 26 C 11.282587 10.877477 8.511651 7.334590 7.169064 27 C 12.574195 12.067865 9.713711 8.584976 8.349569 28 C 12.880982 12.163137 9.875958 8.845623 8.506115 29 C 11.952447 11.087045 8.876787 7.929196 7.528505 30 C 10.587545 9.782571 7.546462 6.557698 6.197298 31 C 14.279768 13.501298 11.237564 10.243367 9.868441 32 H 1.080355 3.137530 4.463938 4.873840 5.391581 33 H 3.152841 1.080373 2.872363 4.071623 4.444495 34 H 5.138991 5.499947 4.171040 2.766420 2.224049 35 H 7.321908 6.898980 6.326555 5.359556 3.801135 36 H 5.939207 4.878553 2.758457 2.181336 2.210605 37 H 9.279554 9.328311 7.022036 5.721858 5.844193 38 H 11.212908 10.999970 8.624728 7.392692 7.329780 39 H 13.427976 13.012548 10.637998 9.481877 9.281571 40 H 12.381143 11.361784 9.252225 8.409498 7.940258 41 H 9.910430 8.963671 6.818078 5.928573 5.507546 42 H 4.145213 2.665593 1.087004 2.177675 2.912488 43 H 3.901755 3.166373 1.093297 2.117260 3.553277 16 17 18 19 20 16 C 0.000000 17 C 1.346646 0.000000 18 C 2.416167 1.452831 0.000000 19 C 2.759551 2.369717 1.346293 0.000000 20 C 2.442303 2.733504 2.358139 1.332938 0.000000 21 C 2.635529 3.735322 4.064656 3.639272 2.650471 22 C 3.088251 4.139366 4.661967 4.592530 3.875113 23 C 4.715723 5.576907 6.323013 6.625724 6.135041 24 C 4.819368 5.566865 6.005914 6.186045 5.769382 25 C 6.075233 6.647793 6.898820 7.102806 6.835226 26 C 7.117576 7.661836 8.026199 8.355506 8.122761 27 C 8.330376 8.773218 9.003825 9.330779 9.188046 28 C 8.634934 8.994022 9.000115 9.221811 9.149841 29 C 7.809230 8.157798 8.019591 8.112237 8.037642 30 C 6.501691 6.951002 6.908707 6.974801 6.800305 31 C 10.001826 10.289613 10.212459 10.437715 10.433736 32 H 5.543559 6.153314 6.822944 6.424551 5.615724 33 H 5.553329 6.154664 6.027141 4.910788 3.901586 34 H 1.082998 2.110198 3.400552 3.842309 3.432836 35 H 3.304304 2.190011 1.088609 2.162532 3.331287 36 H 3.477720 4.391503 4.383637 3.707633 2.727468 37 H 5.540118 6.345574 7.181218 7.589219 7.141514 38 H 7.143449 7.748800 8.297868 8.704912 8.421233 39 H 9.176751 9.611333 9.913615 10.307309 10.174009 40 H 8.325045 8.597093 8.281724 8.281116 8.270307 41 H 5.983873 6.423897 6.236370 6.151983 5.960086 42 H 4.316167 5.255668 5.275041 4.260515 2.958999 43 H 4.670058 5.864030 6.283135 5.524515 4.197270 21 22 23 24 25 21 C 0.000000 22 C 1.477856 0.000000 23 C 3.889585 2.424068 0.000000 24 C 3.614037 2.217096 1.368284 0.000000 25 C 4.865826 3.587841 2.540385 1.475316 0.000000 26 C 6.102606 4.724597 3.019925 2.507636 1.401481 27 C 7.286709 5.976009 4.404567 3.778813 2.422228 28 C 7.450146 6.306038 5.208893 4.267818 2.792607 29 C 6.486173 5.516881 4.957516 3.765388 2.422509 30 C 5.124206 4.130356 3.776471 2.486080 1.400837 31 C 8.830718 7.726528 6.622742 5.705717 4.230516 32 H 6.296829 7.325072 9.051906 9.462883 10.891330 33 H 5.004188 6.456249 8.791062 8.601181 9.774882 34 H 2.957682 3.052988 4.255893 4.661957 6.005995 35 H 4.884186 5.289309 6.705333 6.301393 7.009281 36 H 1.085512 2.132784 4.487718 3.915304 4.949188 37 H 4.931286 3.482700 1.080097 2.213580 2.947514 38 H 6.302197 4.846412 2.717084 2.736145 2.163112 39 H 8.232934 6.871340 5.065073 4.654511 3.406375 40 H 6.946028 6.153623 5.901481 4.635272 3.406837 41 H 4.464820 3.730832 4.045238 2.677193 2.147302 42 H 2.751249 4.143429 6.476865 6.202165 7.348466 43 H 3.087977 4.117920 6.093793 6.143426 7.422290 26 27 28 29 30 26 C 0.000000 27 C 1.385591 0.000000 28 C 2.407584 1.400272 0.000000 29 C 2.790608 2.428134 1.399006 0.000000 30 C 2.415953 2.790741 2.407656 1.386851 0.000000 31 C 3.721552 2.455517 1.437910 2.455456 3.722517 32 H 11.912425 13.231970 13.614699 12.742906 11.368194 33 H 11.064291 12.184847 12.159085 11.007746 9.758737 34 H 6.903468 8.187778 8.663408 7.978682 6.653954 35 H 8.073118 8.935524 8.862603 7.913251 6.929638 36 H 6.279561 7.341904 7.315136 6.219275 4.926750 37 H 2.908260 4.245265 5.286830 5.319340 4.321012 38 H 1.084408 2.132365 3.385303 3.874963 3.404275 39 H 2.148831 1.084075 2.156949 3.408915 3.874795 40 H 3.874812 3.409089 2.155671 1.084225 2.150284 41 H 3.394397 3.874015 3.393332 2.147153 1.083333 42 H 8.626608 9.738945 9.746682 8.644868 7.374897 43 H 8.542911 9.755038 9.982540 9.052362 7.733987 31 32 33 34 35 31 C 0.000000 32 H 15.027075 0.000000 33 H 13.448665 4.169068 0.000000 34 H 10.060367 5.528184 6.130918 0.000000 35 H 9.989104 7.851750 7.017927 4.186090 0.000000 36 H 8.633804 6.862386 4.857778 3.968781 5.133364 37 H 6.629252 9.746139 9.767378 4.952337 7.506293 38 H 4.585837 11.766224 11.285934 6.768463 8.399525 39 H 2.674206 14.044120 13.169382 8.954055 9.821251 40 H 2.674252 13.218528 11.183290 8.612917 8.119821 41 H 4.599744 10.742140 8.866952 6.283509 6.307739 42 H 11.054446 5.194403 2.568176 4.800083 6.249413 43 H 11.343961 4.809536 3.514656 4.755643 7.300661 36 37 38 39 40 36 H 0.000000 37 H 5.559787 0.000000 38 H 6.638928 2.236136 0.000000 39 H 8.346200 4.694005 2.458672 0.000000 40 H 6.533558 6.343151 4.959140 4.302033 0.000000 41 H 4.109677 4.797056 4.296798 4.958084 2.482181 42 H 2.485466 7.481080 8.871301 10.715796 8.899203 43 H 3.242440 6.967239 8.596163 10.638353 9.474438 41 42 43 41 H 0.000000 42 H 6.539639 0.000000 43 H 7.081184 1.780007 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276551 0.0637397 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3710234300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.005191 -0.004352 0.002809 Rot= 1.000000 0.000087 -0.000056 -0.000233 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2306 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3256 343. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408601 A.U. after 8 cycles NFock= 8 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 0.000004932 0.000005246 -0.000002170 2 9 -0.000007675 -0.000003433 -0.000002177 3 9 -0.000005012 -0.000003674 0.000004677 4 8 -0.000003108 -0.000004475 0.000007489 5 1 -0.000002972 0.000000363 -0.000008916 6 7 -0.000007179 -0.000006774 0.000001736 7 7 -0.000000073 0.000004372 0.000004306 8 7 0.000000000 -0.000006597 -0.000007995 9 7 -0.000001328 0.000000201 0.000004682 10 7 -0.000000541 -0.000007235 -0.000003661 11 6 0.000002167 0.000006363 -0.000009542 12 6 0.000002454 0.000008457 0.000017149 13 6 -0.000005503 -0.000002734 0.000004311 14 6 0.000023297 0.000025823 -0.000005272 15 6 -0.000024673 -0.000014062 0.000006762 16 6 0.000003889 -0.000001644 -0.000002284 17 6 0.000013615 0.000017375 0.000002001 18 6 -0.000005040 -0.000006300 0.000000072 19 6 -0.000003025 -0.000006301 0.000002646 20 6 0.000020100 0.000014039 -0.000005550 21 6 -0.000005443 -0.000003899 0.000006755 22 6 -0.000001430 -0.000005707 -0.000006357 23 6 -0.000006047 0.000002904 0.000004657 24 6 0.000002747 0.000000376 -0.000003933 25 6 -0.000000571 0.000001633 0.000001352 26 6 0.000001628 0.000000484 -0.000000684 27 6 0.000001681 0.000001306 -0.000002228 28 6 -0.000001040 -0.000007914 -0.000001761 29 6 -0.000003518 -0.000004824 0.000003488 30 6 -0.000000824 -0.000009315 -0.000003541 31 6 0.000000879 0.000004910 0.000007126 32 1 0.000000261 0.000002098 -0.000002021 33 1 0.000002160 0.000002376 -0.000002594 34 1 -0.000001421 0.000001068 -0.000000012 35 1 0.000002961 0.000004531 0.000001512 36 1 0.000001585 0.000002271 -0.000004308 37 1 -0.000001800 -0.000002183 0.000000658 38 1 -0.000000433 -0.000005331 -0.000004376 39 1 -0.000000689 -0.000003350 -0.000001176 40 1 0.000001004 -0.000001647 0.000000784 41 1 0.000001816 -0.000000296 -0.000000449 42 1 0.000000881 0.000001803 -0.000001004 43 1 0.000001289 -0.000000304 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025823 RMS 0.000006444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009543 RMS 0.000002914 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.70D-08 DEPred=-2.20D-08 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.85D-02 DXMaxT set to 3.37D-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 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00058 0.00157 0.00274 0.00903 Eigenvalues --- 0.01159 0.01470 0.01510 0.01743 0.01796 Eigenvalues --- 0.01804 0.01865 0.01911 0.02018 0.02076 Eigenvalues --- 0.02096 0.02145 0.02147 0.02170 0.02182 Eigenvalues --- 0.02206 0.02209 0.02231 0.02243 0.02351 Eigenvalues --- 0.02498 0.02519 0.02544 0.02549 0.02610 Eigenvalues --- 0.03018 0.03279 0.04380 0.05122 0.05732 Eigenvalues --- 0.05816 0.06094 0.06560 0.06753 0.07142 Eigenvalues --- 0.08359 0.08647 0.09246 0.10406 0.12505 Eigenvalues --- 0.12993 0.15493 0.15839 0.15954 0.15977 Eigenvalues --- 0.16004 0.16008 0.16061 0.16118 0.16213 Eigenvalues --- 0.16657 0.17298 0.17838 0.20419 0.21037 Eigenvalues --- 0.21993 0.22390 0.22790 0.23283 0.23865 Eigenvalues --- 0.24007 0.24123 0.24592 0.24671 0.25029 Eigenvalues --- 0.25418 0.26059 0.26110 0.27885 0.27911 Eigenvalues --- 0.29235 0.30386 0.31168 0.31923 0.32640 Eigenvalues --- 0.33377 0.33717 0.34423 0.34746 0.34974 Eigenvalues --- 0.35076 0.35121 0.35300 0.35348 0.35432 Eigenvalues --- 0.35457 0.35563 0.35625 0.35881 0.35939 Eigenvalues --- 0.36143 0.36528 0.38279 0.40138 0.42079 Eigenvalues --- 0.42493 0.43269 0.45163 0.45783 0.46536 Eigenvalues --- 0.46941 0.47852 0.48313 0.49185 0.50410 Eigenvalues --- 0.50953 0.51678 0.52193 0.53857 0.54419 Eigenvalues --- 0.55121 0.56658 0.58012 0.58540 0.62006 Eigenvalues --- 0.64497 0.67385 1.30080 Eigenvalue 1 is 4.16D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50738 0.50340 0.47653 0.47256 0.06183 D83 D92 D4 D99 D25 1 0.06083 0.05788 -0.05075 -0.04439 0.03474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.79633174D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86611 0.59963 -0.32094 -0.14480 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080055 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29508 -0.00000 0.00000 -0.00001 -0.00001 3.29507 R2 3.23897 0.00000 -0.00000 0.00001 0.00001 3.23897 R3 2.53578 0.00001 -0.00001 0.00001 0.00001 2.53579 R4 2.54982 -0.00001 0.00000 -0.00002 -0.00001 2.54981 R5 1.84802 0.00001 -0.00000 0.00000 0.00000 1.84802 R6 2.60617 0.00001 0.00000 0.00002 0.00003 2.60620 R7 2.56115 -0.00001 0.00000 -0.00001 -0.00000 2.56115 R8 2.49880 0.00001 -0.00000 0.00001 0.00001 2.49881 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00001 2.55184 R10 2.49598 0.00000 -0.00000 0.00001 0.00000 2.49598 R11 2.53395 -0.00000 -0.00000 -0.00001 -0.00001 2.53394 R12 2.74947 -0.00000 -0.00000 0.00001 0.00000 2.74947 R13 2.45741 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60392 -0.00000 -0.00000 -0.00000 -0.00000 2.60391 R15 2.18840 -0.00001 -0.00000 -0.00000 -0.00000 2.18840 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 2.86579 -0.00001 -0.00000 -0.00002 -0.00002 2.86577 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95047 -0.00000 -0.00002 -0.00000 -0.00002 2.95045 R22 2.77717 0.00000 0.00001 -0.00000 0.00000 2.77717 R23 2.79929 -0.00000 -0.00000 -0.00001 -0.00001 2.79928 R24 2.78098 0.00000 -0.00000 0.00002 0.00002 2.78101 R25 2.98096 -0.00000 0.00002 -0.00001 0.00001 2.98097 R26 2.54479 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74545 -0.00001 -0.00000 -0.00002 -0.00002 2.74543 R29 2.54413 -0.00000 0.00000 -0.00000 0.00000 2.54413 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79274 -0.00000 -0.00001 -0.00001 -0.00002 2.79273 R33 2.05132 0.00000 0.00000 0.00000 0.00000 2.05132 R34 2.58568 -0.00000 -0.00000 -0.00001 -0.00001 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78794 -0.00001 -0.00000 -0.00001 -0.00001 2.78793 R37 2.64842 -0.00000 -0.00000 -0.00001 -0.00001 2.64841 R38 2.64720 -0.00001 -0.00000 -0.00001 -0.00001 2.64719 R39 2.61839 -0.00000 0.00000 -0.00000 0.00000 2.61839 R40 2.04923 0.00000 -0.00000 0.00001 0.00001 2.04924 R41 2.64613 -0.00000 -0.00001 -0.00000 -0.00001 2.64612 R42 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71726 0.00000 0.00000 0.00000 0.00001 2.71726 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 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55372 0.00000 0.00000 0.00000 0.00000 1.55372 A2 1.87041 0.00000 -0.00000 -0.00002 -0.00003 1.87038 A3 1.79478 0.00001 -0.00000 0.00001 0.00001 1.79479 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91222 0.00000 -0.00000 0.00002 0.00001 1.91224 A6 2.09740 0.00000 -0.00000 0.00003 0.00002 2.09742 A7 2.27354 -0.00001 0.00001 -0.00005 -0.00004 2.27351 A8 1.94974 -0.00000 0.00000 -0.00001 -0.00001 1.94973 A9 1.99854 -0.00000 0.00000 -0.00001 -0.00001 1.99854 A10 2.15966 0.00000 -0.00001 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00001 2.12499 A12 1.92418 -0.00001 0.00000 -0.00002 -0.00001 1.92416 A13 2.21708 -0.00000 0.00000 -0.00001 -0.00001 2.21707 A14 2.14192 0.00001 -0.00001 0.00003 0.00002 2.14194 A15 1.92399 -0.00001 -0.00000 -0.00003 -0.00004 1.92395 A16 1.88832 -0.00000 0.00000 -0.00002 -0.00002 1.88831 A17 1.90417 0.00000 -0.00000 0.00003 0.00002 1.90419 A18 1.96324 0.00000 -0.00001 0.00002 0.00001 1.96325 A19 1.87324 0.00000 0.00001 0.00000 0.00001 1.87326 A20 1.91031 -0.00000 0.00000 0.00001 0.00001 1.91031 A21 1.97961 0.00000 0.00000 -0.00002 -0.00002 1.97959 A22 2.00563 -0.00001 -0.00001 -0.00002 -0.00002 2.00560 A23 2.00218 -0.00000 0.00000 -0.00002 -0.00002 2.00216 A24 2.11710 0.00000 -0.00000 0.00003 0.00003 2.11713 A25 2.10858 0.00000 -0.00000 0.00004 0.00004 2.10862 A26 2.03166 0.00001 0.00001 -0.00001 -0.00000 2.03166 A27 2.14741 -0.00001 0.00001 -0.00006 -0.00005 2.14737 A28 1.94775 0.00000 -0.00000 0.00001 0.00001 1.94776 A29 2.07636 0.00000 0.00002 0.00003 0.00005 2.07641 A30 2.10675 -0.00000 -0.00004 0.00001 -0.00003 2.10672 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10006 A32 2.08540 0.00000 0.00000 0.00001 0.00001 2.08541 A33 2.09764 0.00000 -0.00000 -0.00001 -0.00001 2.09762 A34 2.10961 -0.00000 0.00000 -0.00002 -0.00001 2.10960 A35 2.07422 0.00000 0.00000 0.00001 0.00002 2.07424 A36 2.08182 0.00000 -0.00001 -0.00000 -0.00001 2.08182 A37 2.01819 -0.00000 0.00001 -0.00001 0.00000 2.01819 A38 2.06500 0.00000 -0.00001 0.00002 0.00002 2.06502 A39 2.18071 -0.00000 -0.00000 -0.00002 -0.00002 2.18069 A40 2.15237 0.00000 -0.00002 0.00003 0.00000 2.15237 A41 2.06047 -0.00000 -0.00001 -0.00000 -0.00001 2.06046 A42 2.12854 0.00001 -0.00000 0.00002 0.00002 2.12855 A43 2.08576 -0.00001 0.00001 -0.00002 -0.00001 2.08575 A44 2.18382 0.00000 0.00001 -0.00001 0.00001 2.18382 A45 2.03208 -0.00001 -0.00000 -0.00003 -0.00003 2.03205 A46 2.12827 -0.00000 0.00005 -0.00002 0.00003 2.12830 A47 1.93506 -0.00000 -0.00001 -0.00001 -0.00002 1.93504 A48 1.94955 0.00000 -0.00002 0.00004 0.00001 1.94956 A49 1.99277 0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19241 -0.00000 0.00001 -0.00001 0.00000 2.19242 A51 2.09794 0.00000 -0.00001 0.00000 -0.00000 2.09794 A52 1.93223 -0.00000 0.00000 -0.00001 -0.00001 1.93222 A53 2.09903 0.00000 -0.00000 0.00001 0.00001 2.09904 A54 2.25191 0.00000 -0.00000 0.00000 0.00000 2.25192 A55 1.99627 0.00001 -0.00000 0.00001 0.00001 1.99629 A56 2.07805 0.00000 -0.00000 0.00001 0.00000 2.07805 A57 2.20886 -0.00001 0.00001 -0.00002 -0.00001 2.20885 A58 2.11685 -0.00001 0.00000 -0.00002 -0.00001 2.11684 A59 2.08743 0.00000 -0.00000 0.00001 0.00000 2.08743 A60 2.07890 0.00000 -0.00000 0.00001 0.00001 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00001 2.10671 A62 2.10170 -0.00000 0.00001 -0.00001 -0.00000 2.10170 A63 2.07477 0.00000 -0.00001 0.00001 0.00001 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10222 -0.00000 -0.00000 -0.00000 -0.00001 2.10221 A66 2.09381 0.00000 -0.00000 0.00001 0.00001 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09089 0.00000 0.00000 0.00000 0.00001 2.09089 A69 2.09233 -0.00000 -0.00000 -0.00001 -0.00001 2.09233 A70 2.08727 0.00000 -0.00000 0.00000 0.00000 2.08727 A71 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10254 -0.00000 0.00000 -0.00001 -0.00000 2.10254 A73 2.10635 -0.00000 0.00000 -0.00001 -0.00001 2.10635 A74 2.07825 0.00000 -0.00001 0.00001 0.00000 2.07825 A75 2.09858 0.00000 0.00000 0.00000 0.00001 2.09859 A76 3.14177 -0.00000 0.00001 -0.00004 -0.00002 3.14175 A77 3.14177 -0.00000 -0.00000 -0.00002 -0.00002 3.14176 D1 0.00874 0.00000 0.00000 0.00003 0.00003 0.00877 D2 3.13797 0.00000 0.00003 0.00003 0.00005 3.13802 D3 -0.00845 -0.00000 -0.00001 -0.00004 -0.00004 -0.00849 D4 3.13769 0.00000 0.00010 -0.00000 0.00009 3.13778 D5 -0.89768 -0.00000 0.00001 -0.00035 -0.00035 -0.89803 D6 1.64423 -0.00000 -0.00001 -0.00035 -0.00036 1.64387 D7 2.86378 -0.00000 0.00001 -0.00037 -0.00036 2.86342 D8 -0.00671 0.00000 -0.00000 0.00000 0.00000 -0.00671 D9 3.13458 0.00000 0.00000 0.00001 0.00001 3.13459 D10 0.00546 -0.00000 -0.00000 -0.00001 -0.00001 0.00546 D11 -3.13147 0.00000 0.00002 0.00001 0.00003 -3.13144 D12 -0.00134 -0.00000 -0.00001 -0.00000 -0.00001 -0.00135 D13 3.13375 -0.00000 0.00004 -0.00001 0.00003 3.13378 D14 0.00509 -0.00000 0.00001 0.00000 0.00001 0.00509 D15 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D16 -0.00277 0.00000 0.00000 0.00001 0.00001 -0.00276 D17 3.13440 -0.00000 -0.00002 -0.00001 -0.00003 3.13437 D18 -3.13700 0.00000 -0.00005 0.00001 -0.00003 -3.13703 D19 0.00018 0.00000 -0.00007 -0.00001 -0.00007 0.00010 D20 -0.82791 0.00000 -0.00006 0.00037 0.00031 -0.82761 D21 -2.98132 0.00000 -0.00005 0.00038 0.00033 -2.98100 D22 1.22495 0.00000 -0.00006 0.00037 0.00032 1.22527 D23 2.30565 -0.00000 -0.00001 0.00036 0.00036 2.30601 D24 0.15224 -0.00000 -0.00000 0.00038 0.00038 0.15262 D25 -1.92467 -0.00000 -0.00000 0.00037 0.00036 -1.92431 D26 -0.00641 -0.00000 -0.00000 -0.00001 -0.00001 -0.00642 D27 -3.13637 0.00000 -0.00002 -0.00001 -0.00003 -3.13640 D28 -0.00037 -0.00000 -0.00000 -0.00002 -0.00003 -0.00039 D29 -3.13956 -0.00000 -0.00008 -0.00003 -0.00011 -3.13967 D30 1.20813 0.00000 0.00001 0.00013 0.00014 1.20827 D31 -1.29114 0.00000 0.00002 0.00014 0.00017 -1.29097 D32 -2.59514 0.00000 0.00001 0.00012 0.00012 -2.59501 D33 -2.96591 -0.00000 0.00001 0.00009 0.00010 -2.96581 D34 0.81801 0.00000 0.00002 0.00011 0.00013 0.81814 D35 -0.48599 -0.00000 0.00001 0.00008 0.00009 -0.48590 D36 -0.86374 0.00000 0.00001 0.00011 0.00012 -0.86362 D37 2.92017 0.00000 0.00002 0.00013 0.00015 2.92033 D38 1.61618 -0.00000 0.00001 0.00010 0.00011 1.61629 D39 -0.03954 -0.00000 -0.00001 -0.00007 -0.00008 -0.03962 D40 -2.55986 -0.00000 -0.00005 0.00002 -0.00003 -2.55988 D41 2.45092 -0.00000 -0.00003 -0.00008 -0.00011 2.45081 D42 -0.06940 -0.00000 -0.00006 0.00000 -0.00006 -0.06946 D43 0.07428 0.00000 0.00006 -0.00001 0.00005 0.07432 D44 2.66963 0.00000 0.00002 0.00001 0.00003 2.66965 D45 -2.39773 -0.00000 0.00006 -0.00000 0.00006 -2.39767 D46 0.19762 0.00000 0.00002 0.00002 0.00004 0.19766 D47 -2.86908 0.00000 -0.00003 0.00013 0.00010 -2.86898 D48 0.28761 0.00000 -0.00006 0.00015 0.00009 0.28770 D49 -0.27997 -0.00000 0.00000 0.00003 0.00003 -0.27994 D50 2.87672 -0.00000 -0.00002 0.00005 0.00002 2.87674 D51 2.30093 -0.00000 -0.00004 0.00013 0.00008 2.30102 D52 -0.82556 -0.00000 -0.00007 0.00014 0.00007 -0.82549 D53 0.06023 0.00000 0.00001 -0.00012 -0.00011 0.06011 D54 3.06550 0.00000 0.00003 -0.00015 -0.00011 3.06538 D55 -2.48612 0.00000 -0.00002 -0.00003 -0.00006 -2.48618 D56 0.51915 -0.00000 0.00000 -0.00006 -0.00006 0.51909 D57 1.22724 -0.00000 -0.00000 -0.00014 -0.00014 1.22710 D58 -2.05067 -0.00000 0.00002 -0.00016 -0.00014 -2.05081 D59 -0.20706 0.00000 0.00001 -0.00003 -0.00002 -0.20708 D60 -2.55891 -0.00000 -0.00000 -0.00005 -0.00006 -2.55897 D61 2.32184 0.00000 -0.00003 0.00008 0.00005 2.32189 D62 -0.03001 0.00000 -0.00004 0.00005 0.00002 -0.03000 D63 3.13376 -0.00000 -0.00001 -0.00001 -0.00002 3.13375 D64 -0.21021 0.00000 -0.00000 -0.00003 -0.00003 -0.21024 D65 -0.02304 -0.00000 0.00002 -0.00002 -0.00000 -0.02304 D66 2.91618 -0.00000 0.00002 -0.00004 -0.00001 2.91616 D67 -2.83430 -0.00000 0.00002 0.00000 0.00002 -2.83428 D68 0.50654 0.00000 0.00000 0.00003 0.00004 0.50658 D69 0.50554 0.00000 0.00001 0.00002 0.00004 0.50558 D70 -2.43680 0.00000 -0.00000 0.00005 0.00005 -2.43675 D71 -0.26979 -0.00000 -0.00002 -0.00004 -0.00006 -0.26985 D72 2.65758 0.00000 0.00000 -0.00007 -0.00007 2.65752 D73 2.74792 -0.00000 0.00003 0.00004 0.00007 2.74799 D74 -0.25185 0.00000 0.00001 0.00007 0.00007 -0.25177 D75 -0.11167 -0.00000 -0.00043 0.00003 -0.00040 -0.11208 D76 3.01687 -0.00000 -0.00041 0.00003 -0.00038 3.01649 D77 1.20817 -0.00000 -0.00042 0.00002 -0.00040 1.20777 D78 -1.94648 -0.00000 -0.00039 0.00002 -0.00037 -1.94685 D79 -2.72889 0.00000 -0.00040 0.00002 -0.00038 -2.72927 D80 0.39965 -0.00000 -0.00038 0.00003 -0.00035 0.39930 D81 0.00692 0.00000 0.00001 0.00004 0.00005 0.00697 D82 -3.13728 0.00000 0.00009 0.00005 0.00015 -3.13714 D83 -3.13972 -0.00000 -0.00011 0.00000 -0.00010 -3.13982 D84 -0.00074 0.00000 -0.00002 0.00002 -0.00001 -0.00075 D85 -3.11653 0.00000 -0.00085 -0.00001 -0.00086 -3.11739 D86 0.02611 -0.00000 -0.00088 -0.00003 -0.00091 0.02520 D87 0.02778 0.00000 -0.00094 -0.00002 -0.00096 0.02682 D88 -3.11276 -0.00000 -0.00097 -0.00004 -0.00101 -3.11377 D89 -3.13891 -0.00000 -0.00007 -0.00001 -0.00008 -3.13899 D90 0.00450 -0.00000 -0.00012 -0.00002 -0.00014 0.00435 D91 0.00164 0.00000 -0.00004 0.00001 -0.00003 0.00161 D92 -3.13814 0.00000 -0.00009 -0.00000 -0.00009 -3.13823 D93 3.13936 0.00000 0.00006 0.00001 0.00007 3.13943 D94 -0.00169 -0.00000 0.00005 0.00000 0.00005 -0.00164 D95 -0.00121 -0.00000 0.00003 -0.00001 0.00002 -0.00118 D96 3.14093 -0.00000 0.00002 -0.00002 0.00001 3.14093 D97 -0.00089 -0.00000 0.00002 -0.00001 0.00001 -0.00088 D98 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14157 D99 3.13892 -0.00000 0.00007 0.00001 0.00007 3.13899 D100 -0.00175 -0.00000 0.00005 0.00000 0.00005 -0.00170 D101 -0.00032 -0.00000 0.00002 -0.00000 0.00001 -0.00030 D102 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D103 3.14036 -0.00000 0.00004 0.00000 0.00004 3.14040 D104 -0.00057 -0.00000 0.00002 -0.00001 0.00002 -0.00056 D105 0.00075 -0.00000 -0.00003 0.00000 -0.00002 0.00072 D106 -3.14146 0.00000 -0.00001 0.00001 0.00000 -3.14146 D107 -3.14150 0.00000 -0.00001 0.00001 -0.00000 -3.14151 D108 -0.00052 0.00000 0.00001 0.00002 0.00002 -0.00050 D109 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14107 0.00000 0.00001 0.00001 0.00002 3.14109 D111 -3.14095 -0.00000 -0.00002 -0.00000 -0.00002 -3.14098 D112 0.00009 0.00000 -0.00001 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004270 0.000006 NO RMS Displacement 0.000801 0.000004 NO Predicted change in Energy=-7.450560D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663180 5.297628 7.303312 2 9 0 -1.115865 7.887208 3.841161 3 9 0 3.871939 9.625020 3.879730 4 8 0 3.127639 5.625900 4.908389 5 1 0 3.270739 5.387726 3.970760 6 7 0 5.252251 7.466274 0.949264 7 7 0 4.356601 6.058910 2.460443 8 7 0 4.951573 7.099628 3.082075 9 7 0 2.052780 7.546023 8.478786 10 7 0 -0.382460 9.415167 15.449337 11 6 0 4.559804 6.324848 1.182734 12 6 0 5.477207 7.927806 2.167825 13 6 0 4.940461 7.187403 4.534339 14 6 0 3.542868 6.931741 5.064565 15 6 0 2.414349 8.001759 4.925988 16 6 0 1.062400 7.494364 4.595726 17 6 0 0.109769 8.336450 4.152051 18 6 0 0.327412 9.769645 4.248319 19 6 0 1.612087 10.168610 4.194027 20 6 0 2.643537 9.340836 4.360230 21 6 0 3.074166 7.582447 6.296098 22 6 0 2.299964 6.919648 7.366304 23 6 0 1.023026 5.519257 8.877749 24 6 0 1.327180 6.765915 9.352645 25 6 0 0.954238 7.320321 10.667973 26 6 0 0.241780 6.558000 11.603606 27 6 0 -0.104946 7.091833 12.834324 28 6 0 0.261982 8.406819 13.145653 29 6 0 0.974533 9.178771 12.221759 30 6 0 1.315717 8.634150 10.992800 31 6 0 -0.095093 8.965289 14.421663 32 1 0 4.195651 5.673493 0.401519 33 1 0 5.998889 8.835770 2.433640 34 1 0 0.841051 6.442404 4.727140 35 1 0 -0.509444 10.400372 4.543151 36 1 0 3.695755 8.382069 6.686700 37 1 0 0.470003 4.725043 9.357335 38 1 0 -0.046095 5.537686 11.375495 39 1 0 -0.656080 6.498400 13.554954 40 1 0 1.255629 10.196255 12.469259 41 1 0 1.866972 9.222663 10.269346 42 1 0 5.320291 8.165554 4.818119 43 1 0 5.591562 6.410894 4.944704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139601 0.000000 3 F 5.943556 5.282013 0.000000 4 O 2.826316 4.925425 4.195841 0.000000 5 H 3.701117 5.050396 4.280699 0.977932 0.000000 6 N 7.613041 7.006651 3.892695 4.855474 4.168476 7 N 5.593519 5.932701 3.868645 2.773136 1.977535 8 N 5.646200 6.165249 2.859977 2.972209 2.558431 9 N 2.566868 5.627102 5.364968 4.194035 5.144314 10 N 9.353956 11.731253 12.328819 11.738439 12.701334 11 C 6.848876 6.459212 4.317184 4.052176 3.211383 12 C 6.916492 6.802227 2.896210 4.281346 3.817208 13 C 4.688181 6.135902 2.740844 2.421679 2.518815 14 C 3.348962 4.910542 2.960721 1.379140 1.911660 15 C 3.678077 3.694912 2.419546 2.480685 2.911877 16 C 3.538024 2.338488 3.598035 2.802522 3.115328 17 C 4.645210 1.341882 3.986038 4.126338 4.326612 18 C 5.578190 2.406740 3.566573 5.044560 5.285965 19 C 5.778991 3.573658 2.345464 4.841841 5.065355 20 C 5.096113 4.063935 1.349300 3.786236 4.021461 21 C 2.868059 4.865794 3.263032 2.399307 3.203535 22 C 1.743678 5.003068 4.684693 2.898306 3.849533 23 C 1.713992 5.962320 7.067800 4.494062 5.398894 24 C 2.543330 6.132065 6.678554 4.928763 5.885704 25 C 3.989339 7.156258 7.739823 6.384947 7.345322 26 C 4.701217 7.991591 9.068788 7.350029 8.294846 27 C 6.077626 9.084688 10.120149 8.684413 9.636493 28 C 6.764863 9.420299 10.018640 9.154126 10.116630 29 C 6.303065 8.733403 8.842147 8.410954 9.366086 30 C 4.986525 7.590550 7.623114 7.025147 7.979375 31 C 8.198425 10.684159 11.282950 10.584891 11.547690 32 H 7.361347 6.704019 5.274211 4.631931 3.698189 33 H 7.418257 7.314410 2.690354 4.967063 4.657740 34 H 2.936506 2.588810 4.475872 2.434751 2.754603 35 H 6.194900 2.678904 4.498646 6.013099 6.304287 36 H 3.745044 5.611922 3.074907 3.328906 4.064857 37 H 2.443467 6.553047 8.098586 5.260009 6.107246 38 H 4.422886 7.964348 9.393816 7.204432 8.115046 39 H 6.775237 9.823337 11.130529 9.478443 10.416826 40 H 7.130895 9.241199 8.997300 9.031021 9.970311 41 H 4.923899 7.211263 6.708873 6.577678 7.506629 42 H 5.270261 6.515828 2.260163 3.356443 3.554575 43 H 4.715356 6.956068 3.797615 2.586204 2.716921 6 7 8 9 10 6 N 0.000000 7 N 2.250894 0.000000 8 N 2.184885 1.350375 0.000000 9 N 8.181484 6.613588 6.142211 0.000000 10 N 15.678019 14.227950 13.666119 7.616606 0.000000 11 C 1.355302 1.320816 2.088364 7.810814 15.411425 12 C 1.322312 2.198671 1.340904 7.190318 14.592686 13 C 3.609397 2.432167 1.454956 4.901629 12.346401 14 C 4.488142 2.864515 2.437806 3.775528 11.376252 15 C 4.914750 3.691330 3.263642 3.600111 10.980016 16 C 5.554488 4.179920 4.191971 4.007702 11.116563 17 C 6.120472 5.107281 5.110543 4.808399 11.359340 18 C 6.359507 5.761981 5.465527 5.081165 11.229086 19 C 5.575115 5.237109 4.669824 5.042948 11.455475 20 C 4.685516 4.161108 3.461751 4.531319 11.494803 21 C 5.774616 4.321812 3.753360 2.410121 9.954342 22 C 7.084717 5.388702 5.041631 1.300408 8.874595 23 C 9.194461 7.251605 7.177805 2.308105 7.767836 24 C 9.301264 7.561727 7.250355 1.377932 6.863749 25 C 10.627677 8.973895 8.577484 2.459731 5.388561 26 C 11.808674 10.038838 9.751512 3.744384 4.831432 27 C 13.042026 11.339742 10.985209 4.881884 3.509016 28 C 13.211334 11.681280 11.179294 5.072236 2.595964 29 C 12.177876 10.791442 10.182019 4.223545 3.509213 30 C 10.850478 9.417004 8.840463 2.836821 4.832651 31 C 14.572120 13.089516 12.551326 6.476532 1.158052 32 H 2.151859 2.100861 3.129003 8.563907 16.167747 33 H 2.153221 3.226264 2.128739 7.333417 14.507435 34 H 5.897402 4.200485 4.475999 4.094033 11.193740 35 H 7.397438 6.845755 6.546171 5.495591 10.951331 36 H 6.014943 4.867755 4.026792 2.570975 9.720234 37 H 10.053850 8.028198 8.068581 3.351860 7.735403 38 H 11.853195 9.956584 9.808015 4.102392 5.634198 39 H 13.955235 12.182295 11.894891 5.848326 3.488708 40 H 12.495443 11.265437 10.553120 4.856239 3.489169 41 H 10.070201 8.785588 8.104252 2.460030 5.650603 42 H 3.932132 3.305341 2.070265 4.945799 12.128714 43 H 4.146384 2.796529 2.086463 5.128472 12.452386 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481689 2.537061 0.000000 14 C 4.058459 3.622832 1.516498 0.000000 15 C 4.628926 4.122382 2.682873 1.561313 0.000000 16 C 5.024751 5.056985 3.890675 2.586326 1.481313 17 C 5.715435 5.737032 4.980165 3.819956 2.453994 18 C 6.259200 5.851599 5.294337 4.365675 2.817794 19 C 5.703633 4.905695 4.481236 3.868213 2.423765 20 C 4.781709 3.851360 3.153323 2.666200 1.471645 21 C 5.471304 4.789208 2.596712 1.469617 1.577461 22 C 6.610386 6.175390 3.881230 2.615906 2.671926 23 C 8.507117 8.406183 6.082287 4.783837 4.869806 24 C 8.797264 8.378207 6.037345 4.829535 4.722768 25 C 10.196118 9.647735 7.316359 6.184673 5.963780 26 C 11.282476 10.877500 8.511656 7.334571 7.169036 27 C 12.574089 12.067870 9.713651 8.584949 8.349647 28 C 12.880890 12.163089 9.875721 8.845568 8.506448 29 C 11.952369 11.086955 8.876404 7.929119 7.529058 30 C 10.587463 9.782490 7.546096 6.557620 6.197832 31 C 14.279679 13.501238 11.237298 10.243309 9.868816 32 H 1.080356 3.137539 4.463952 4.873736 5.391166 33 H 3.152849 1.080374 2.872337 4.071747 4.444806 34 H 5.138653 5.500041 4.171014 2.766427 2.224048 35 H 7.321173 6.898967 6.326508 5.359525 3.801115 36 H 5.939056 4.878540 2.758474 2.181318 2.210599 37 H 9.279545 9.328388 7.022072 5.721879 5.844158 38 H 11.212774 11.000033 8.624890 7.392692 7.329501 39 H 13.427859 13.012575 10.638021 9.481860 9.281523 40 H 12.381075 11.361651 9.251710 8.409401 7.940994 41 H 9.910357 8.963542 6.817545 5.928465 5.508330 42 H 4.145185 2.665558 1.087005 2.177673 2.912553 43 H 3.901839 3.166253 1.093297 2.117261 3.553292 16 17 18 19 20 16 C 0.000000 17 C 1.346648 0.000000 18 C 2.416154 1.452820 0.000000 19 C 2.759549 2.369712 1.346295 0.000000 20 C 2.442317 2.733517 2.358143 1.332937 0.000000 21 C 2.635570 3.735386 4.064713 3.639315 2.650464 22 C 3.088360 4.139530 4.662111 4.592632 3.875136 23 C 4.715752 5.576992 6.323077 6.625762 6.135023 24 C 4.819650 5.567302 6.006336 6.186343 5.769509 25 C 6.075703 6.648525 6.899569 7.103343 6.835484 26 C 7.117624 7.661982 8.026347 8.355603 8.122753 27 C 8.330620 8.773656 9.004283 9.331104 9.188170 28 C 8.635653 8.995166 9.001341 9.222706 9.150293 29 C 7.810335 8.159505 8.021449 8.113614 8.038376 30 C 6.502756 6.952610 6.910436 6.976082 6.800993 31 C 10.002622 10.290886 10.213835 10.438725 10.434250 32 H 5.542942 6.152419 6.821994 6.423706 5.615145 33 H 5.553639 6.154997 6.027506 4.911156 3.901951 34 H 1.082998 2.110192 3.400534 3.842306 3.432854 35 H 3.304291 2.190013 1.088609 2.162521 3.331271 36 H 3.477752 4.391563 4.383698 3.707670 2.727428 37 H 5.540126 6.345629 7.181253 7.589237 7.141489 38 H 7.143012 7.748259 8.297326 8.704511 8.420928 39 H 9.176758 9.611427 9.913715 10.307374 10.173980 40 H 8.326469 8.599292 8.284168 8.282952 8.271300 41 H 5.985341 6.426074 6.238766 6.153802 5.961096 42 H 4.316201 5.255701 5.275094 4.260575 2.959047 43 H 4.670011 5.863968 6.283107 5.524506 4.197263 21 22 23 24 25 21 C 0.000000 22 C 1.477848 0.000000 23 C 3.889582 2.424073 0.000000 24 C 3.614024 2.217091 1.368281 0.000000 25 C 4.865809 3.587831 2.540366 1.475309 0.000000 26 C 6.102585 4.724578 3.019872 2.507617 1.401477 27 C 7.286691 5.975992 4.404521 3.778795 2.422221 28 C 7.450126 6.306023 5.208859 4.267800 2.792597 29 C 6.486152 5.516869 4.957499 3.765375 2.422499 30 C 5.124181 4.130343 3.776462 2.486069 1.400831 31 C 8.830700 7.726515 6.622711 5.705703 4.230509 32 H 6.296657 7.324941 9.051840 9.462778 10.891229 33 H 5.004338 6.456372 8.791189 8.601267 9.774933 34 H 2.957723 3.053092 4.255921 4.662218 6.006416 35 H 4.884238 5.289462 6.705407 6.301881 7.010173 36 H 1.085513 2.132785 4.487747 3.915274 4.949117 37 H 4.931288 3.482708 1.080099 2.213580 2.947494 38 H 6.302170 4.846382 2.717001 2.736120 2.163109 39 H 8.232914 6.871319 5.065013 4.654490 3.406367 40 H 6.946005 6.153612 5.901471 4.635260 3.406827 41 H 4.464787 3.730819 4.045244 2.677186 2.147299 42 H 2.751275 4.143417 6.476880 6.202085 7.348308 43 H 3.088055 4.117960 6.093881 6.143366 7.422104 26 27 28 29 30 26 C 0.000000 27 C 1.385592 0.000000 28 C 2.407582 1.400268 0.000000 29 C 2.790606 2.428132 1.399007 0.000000 30 C 2.415951 2.790741 2.407657 1.386852 0.000000 31 C 3.721555 2.455520 1.437912 2.455454 3.722518 32 H 11.912270 13.231835 13.614616 12.742866 11.368146 33 H 11.064393 12.184923 12.159084 11.007682 9.758687 34 H 6.903496 8.187985 8.664041 7.979651 6.654889 35 H 8.073300 8.936085 8.864108 7.915524 6.931719 36 H 6.279581 7.341888 7.315018 6.219056 4.926523 37 H 2.908187 4.245200 5.286786 5.319321 4.321007 38 H 1.084411 2.132374 3.385306 3.874964 3.404273 39 H 2.148829 1.084075 2.156948 3.408914 3.874795 40 H 3.874809 3.409087 2.155673 1.084226 2.150283 41 H 3.394396 3.874018 3.393338 2.147159 1.083336 42 H 8.626606 9.738872 9.746411 8.644426 7.374475 43 H 8.542996 9.754998 9.982169 9.051719 7.733381 31 32 33 34 35 31 C 0.000000 32 H 15.027004 0.000000 33 H 13.448646 4.169074 0.000000 34 H 10.061068 5.527708 6.131201 0.000000 35 H 9.990804 7.850759 7.018291 4.186072 0.000000 36 H 8.633674 6.862199 4.857858 3.968817 5.133425 37 H 6.629211 9.746109 9.767507 4.952343 7.506334 38 H 4.585848 11.766010 11.286096 6.768025 8.398889 39 H 2.674216 14.043952 13.169492 8.954040 9.821379 40 H 2.674249 13.218527 11.183161 8.614156 8.122829 41 H 4.599748 10.742130 8.866831 6.284775 6.310599 42 H 11.054141 5.194375 2.568155 4.800115 6.249466 43 H 11.343532 4.809663 3.514453 4.755594 7.300647 36 37 38 39 40 36 H 0.000000 37 H 5.559821 0.000000 38 H 6.639033 2.236005 0.000000 39 H 8.346232 4.693918 2.458677 0.000000 40 H 6.533259 6.343142 4.959140 4.302034 0.000000 41 H 4.109306 4.797070 4.296795 4.958086 2.482185 42 H 2.485476 7.481102 8.871469 10.715815 8.898605 43 H 3.242555 6.967336 8.596554 10.638472 9.473553 41 42 43 41 H 0.000000 42 H 6.539018 0.000000 43 H 7.080284 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276489 0.0637359 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3720445744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000594 -0.000519 0.000311 Rot= 1.000000 0.000010 -0.000007 -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= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2323 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2455 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408601 A.U. after 6 cycles NFock= 6 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 0.000001789 0.000004102 -0.000002061 2 9 -0.000005298 -0.000001002 -0.000001386 3 9 -0.000002460 -0.000000881 0.000003629 4 8 -0.000003868 0.000000194 0.000006825 5 1 -0.000000483 0.000000692 -0.000006472 6 7 -0.000006005 -0.000003563 -0.000000090 7 7 0.000000296 0.000004161 0.000002281 8 7 0.000005046 -0.000005876 -0.000002621 9 7 -0.000000088 -0.000001264 0.000003840 10 7 -0.000000084 -0.000005584 -0.000001479 11 6 0.000004780 0.000007584 -0.000008182 12 6 -0.000002272 0.000004838 0.000007921 13 6 -0.000005735 -0.000000732 0.000001473 14 6 0.000017502 0.000011522 -0.000002909 15 6 -0.000017066 -0.000006243 0.000007882 16 6 0.000001842 -0.000001979 -0.000002569 17 6 0.000010867 0.000010363 0.000002390 18 6 -0.000003343 0.000000861 -0.000000594 19 6 -0.000002042 -0.000006353 0.000005060 20 6 0.000012474 0.000008753 -0.000005376 21 6 -0.000005221 -0.000000721 0.000001645 22 6 -0.000000643 -0.000006163 -0.000003777 23 6 -0.000002778 -0.000000331 0.000001394 24 6 0.000001741 0.000001353 -0.000003611 25 6 0.000000149 -0.000000062 -0.000000023 26 6 -0.000001260 0.000000034 0.000002488 27 6 0.000000853 -0.000003047 -0.000003773 28 6 -0.000000103 -0.000002666 -0.000000091 29 6 -0.000002141 -0.000004642 0.000002769 30 6 -0.000000252 -0.000004293 -0.000001504 31 6 -0.000000128 0.000001138 0.000003610 32 1 0.000000052 0.000002231 -0.000001269 33 1 0.000002285 0.000000909 -0.000001451 34 1 -0.000001246 0.000001721 -0.000000553 35 1 0.000001744 0.000003235 0.000000521 36 1 0.000000427 0.000001663 -0.000001992 37 1 -0.000000179 -0.000001733 -0.000001211 38 1 -0.000000506 -0.000002721 -0.000002294 39 1 -0.000000721 -0.000003019 -0.000000444 40 1 0.000000456 -0.000001753 0.000001188 41 1 0.000000424 -0.000001298 0.000000712 42 1 0.000001078 0.000001027 -0.000000034 43 1 0.000000119 -0.000000458 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017502 RMS 0.000004283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007282 RMS 0.000001721 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -8.44D-09 DEPred=-7.45D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.44D-03 DXMaxT set to 3.37D-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 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00076 0.00227 0.00302 0.00884 Eigenvalues --- 0.01149 0.01467 0.01542 0.01711 0.01716 Eigenvalues --- 0.01805 0.01866 0.01912 0.02007 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02170 0.02182 Eigenvalues --- 0.02205 0.02210 0.02237 0.02242 0.02354 Eigenvalues --- 0.02476 0.02510 0.02542 0.02588 0.02653 Eigenvalues --- 0.03024 0.03260 0.04419 0.05032 0.05725 Eigenvalues --- 0.05818 0.06047 0.06572 0.06740 0.07165 Eigenvalues --- 0.08456 0.08685 0.09196 0.10044 0.12524 Eigenvalues --- 0.13073 0.15058 0.15853 0.15954 0.15973 Eigenvalues --- 0.16004 0.16009 0.16047 0.16106 0.16207 Eigenvalues --- 0.16471 0.16899 0.17868 0.19848 0.21123 Eigenvalues --- 0.21973 0.22363 0.22728 0.23192 0.23847 Eigenvalues --- 0.23910 0.24224 0.24604 0.24659 0.25030 Eigenvalues --- 0.25202 0.25867 0.26090 0.27766 0.28013 Eigenvalues --- 0.29566 0.30304 0.31171 0.31919 0.32628 Eigenvalues --- 0.33293 0.33667 0.34324 0.34734 0.34978 Eigenvalues --- 0.35054 0.35114 0.35303 0.35350 0.35432 Eigenvalues --- 0.35456 0.35561 0.35627 0.35877 0.35941 Eigenvalues --- 0.36135 0.36620 0.38202 0.40097 0.42144 Eigenvalues --- 0.42499 0.43104 0.44957 0.45784 0.46624 Eigenvalues --- 0.46783 0.47856 0.48260 0.49194 0.50498 Eigenvalues --- 0.50797 0.51504 0.52192 0.53101 0.54152 Eigenvalues --- 0.55093 0.56688 0.57706 0.58539 0.62549 Eigenvalues --- 0.64725 0.67229 1.29992 Eigenvalue 1 is 2.34D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50931 0.50579 0.47865 0.47514 0.06212 D83 D92 D4 D99 D75 1 0.06090 0.05862 -0.05063 -0.04495 0.03165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.80285343D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16353 -0.12982 -0.02196 0.21457 -0.22632 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131159 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000112 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 3.29507 -0.00000 0.00000 -0.00001 -0.00001 3.29506 R2 3.23897 0.00000 -0.00000 0.00001 0.00000 3.23898 R3 2.53579 0.00001 -0.00001 0.00002 0.00001 2.53580 R4 2.54981 -0.00000 0.00001 -0.00002 -0.00001 2.54980 R5 1.84802 0.00001 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60620 0.00000 0.00000 0.00001 0.00001 2.60621 R7 2.56115 -0.00001 0.00001 -0.00001 -0.00000 2.56115 R8 2.49881 0.00000 -0.00000 0.00001 0.00001 2.49882 R9 2.55184 -0.00000 0.00000 -0.00001 -0.00001 2.55183 R10 2.49598 0.00001 -0.00000 0.00001 0.00000 2.49598 R11 2.53394 -0.00000 0.00000 -0.00001 -0.00001 2.53393 R12 2.74947 0.00000 -0.00001 0.00001 0.00001 2.74947 R13 2.45742 0.00000 -0.00000 0.00001 0.00000 2.45742 R14 2.60391 -0.00000 0.00000 -0.00000 -0.00000 2.60391 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 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 2.86577 -0.00000 0.00000 -0.00002 -0.00002 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95045 0.00000 0.00001 0.00001 0.00002 2.95047 R22 2.77717 0.00000 -0.00001 0.00002 0.00001 2.77718 R23 2.79928 -0.00000 -0.00002 0.00001 -0.00001 2.79927 R24 2.78101 0.00000 -0.00001 0.00004 0.00003 2.78103 R25 2.98097 -0.00000 0.00003 -0.00006 -0.00003 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74543 -0.00000 -0.00002 0.00000 -0.00001 2.74542 R29 2.54413 -0.00000 0.00002 -0.00002 -0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00001 -0.00002 -0.00001 2.51888 R32 2.79273 -0.00000 -0.00001 0.00000 -0.00001 2.79272 R33 2.05132 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64719 -0.00000 0.00000 -0.00001 -0.00001 2.64718 R39 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R40 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R42 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71726 0.00000 -0.00000 0.00001 0.00000 2.71727 R45 2.62077 0.00000 -0.00000 0.00001 0.00001 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55372 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79479 0.00000 -0.00000 -0.00000 -0.00000 1.79479 A4 1.79503 0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00001 1.91224 A6 2.09742 0.00000 -0.00001 0.00002 0.00001 2.09743 A7 2.27351 -0.00000 0.00001 -0.00003 -0.00001 2.27349 A8 1.94973 -0.00000 0.00001 -0.00000 0.00000 1.94974 A9 1.99854 -0.00000 0.00000 -0.00000 0.00000 1.99854 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15965 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21707 -0.00000 0.00001 -0.00002 -0.00001 2.21706 A14 2.14194 0.00000 -0.00001 0.00002 0.00001 2.14195 A15 1.92395 0.00000 -0.00002 0.00001 -0.00001 1.92394 A16 1.88831 -0.00000 0.00001 -0.00001 -0.00000 1.88830 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96325 -0.00000 0.00000 0.00001 0.00001 1.96326 A19 1.87326 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A20 1.91031 0.00000 0.00000 -0.00001 -0.00000 1.91031 A21 1.97959 0.00000 -0.00001 -0.00001 -0.00002 1.97958 A22 2.00560 -0.00000 -0.00001 -0.00003 -0.00003 2.00557 A23 2.00216 -0.00000 -0.00000 -0.00002 -0.00002 2.00214 A24 2.11713 0.00000 -0.00000 0.00005 0.00005 2.11718 A25 2.10862 0.00000 0.00002 0.00003 0.00004 2.10867 A26 2.03166 0.00000 -0.00001 0.00000 -0.00001 2.03165 A27 2.14737 -0.00001 0.00000 -0.00006 -0.00006 2.14730 A28 1.94776 0.00000 0.00001 -0.00001 0.00001 1.94777 A29 2.07641 0.00000 0.00003 0.00005 0.00008 2.07649 A30 2.10672 -0.00000 -0.00003 0.00001 -0.00002 2.10670 A31 2.10006 -0.00000 0.00000 0.00000 0.00001 2.10006 A32 2.08541 0.00000 0.00000 0.00001 0.00001 2.08542 A33 2.09762 0.00000 -0.00001 -0.00001 -0.00002 2.09761 A34 2.10960 -0.00000 0.00000 -0.00002 -0.00002 2.10958 A35 2.07424 -0.00000 0.00001 0.00001 0.00002 2.07425 A36 2.08182 0.00000 -0.00001 0.00001 0.00000 2.08182 A37 2.01819 -0.00000 0.00004 -0.00006 -0.00002 2.01817 A38 2.06502 0.00000 -0.00002 0.00005 0.00003 2.06504 A39 2.18069 -0.00000 -0.00002 0.00000 -0.00001 2.18067 A40 2.15237 0.00000 -0.00006 0.00009 0.00003 2.15240 A41 2.06046 -0.00000 -0.00002 0.00002 -0.00000 2.06046 A42 2.12855 0.00000 -0.00002 0.00004 0.00002 2.12857 A43 2.08575 -0.00000 0.00004 -0.00006 -0.00002 2.08574 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03205 -0.00000 -0.00000 -0.00002 -0.00003 2.03202 A46 2.12830 -0.00000 0.00004 0.00002 0.00006 2.12836 A47 1.93504 -0.00000 -0.00001 -0.00001 -0.00002 1.93502 A48 1.94956 0.00000 -0.00001 0.00001 -0.00001 1.94956 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99276 A50 2.19242 -0.00000 0.00000 0.00001 0.00001 2.19243 A51 2.09794 -0.00000 -0.00000 -0.00001 -0.00001 2.09793 A52 1.93222 -0.00000 0.00000 -0.00001 -0.00000 1.93222 A53 2.09904 0.00000 -0.00001 -0.00001 -0.00002 2.09901 A54 2.25192 0.00000 0.00001 0.00002 0.00003 2.25194 A55 1.99629 0.00000 -0.00001 0.00000 -0.00000 1.99628 A56 2.07805 0.00000 -0.00001 0.00000 -0.00001 2.07804 A57 2.20885 -0.00000 0.00002 -0.00001 0.00001 2.20886 A58 2.11684 -0.00000 0.00001 -0.00001 0.00000 2.11685 A59 2.08743 0.00000 -0.00001 0.00001 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A62 2.10170 -0.00000 0.00002 -0.00001 0.00001 2.10170 A63 2.07478 0.00000 -0.00002 0.00000 -0.00001 2.07476 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00001 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09089 0.00000 0.00000 0.00000 0.00001 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A70 2.08727 0.00000 -0.00000 0.00000 0.00000 2.08727 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10254 -0.00000 0.00000 -0.00001 -0.00000 2.10253 A73 2.10635 -0.00000 0.00000 -0.00000 0.00000 2.10635 A74 2.07825 0.00000 -0.00001 0.00001 -0.00000 2.07825 A75 2.09859 0.00000 0.00000 -0.00001 -0.00000 2.09858 A76 3.14175 -0.00000 0.00001 -0.00001 -0.00000 3.14175 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00877 0.00000 0.00001 0.00000 0.00002 0.00879 D2 3.13802 0.00000 0.00005 -0.00000 0.00005 3.13807 D3 -0.00849 -0.00000 0.00000 0.00000 0.00001 -0.00849 D4 3.13778 0.00000 0.00020 0.00001 0.00021 3.13799 D5 -0.89803 -0.00000 -0.00003 -0.00002 -0.00005 -0.89808 D6 1.64387 0.00000 -0.00006 0.00002 -0.00004 1.64383 D7 2.86342 -0.00000 -0.00005 -0.00003 -0.00008 2.86334 D8 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D9 3.13459 0.00000 -0.00000 0.00001 0.00000 3.13459 D10 0.00546 -0.00000 -0.00000 0.00000 0.00000 0.00546 D11 -3.13144 -0.00000 0.00002 -0.00003 -0.00000 -3.13144 D12 -0.00135 0.00000 -0.00001 0.00002 0.00001 -0.00135 D13 3.13378 -0.00000 0.00004 -0.00009 -0.00005 3.13373 D14 0.00509 -0.00000 0.00001 -0.00002 -0.00001 0.00509 D15 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13622 D16 -0.00276 0.00000 0.00001 -0.00001 -0.00001 -0.00277 D17 3.13437 0.00000 -0.00002 0.00001 -0.00000 3.13437 D18 -3.13703 0.00000 -0.00005 0.00011 0.00006 -3.13697 D19 0.00010 0.00000 -0.00007 0.00014 0.00007 0.00017 D20 -0.82761 0.00000 -0.00005 0.00002 -0.00003 -0.82763 D21 -2.98100 0.00000 -0.00005 0.00002 -0.00003 -2.98103 D22 1.22527 0.00000 -0.00006 0.00003 -0.00003 1.22524 D23 2.30601 -0.00000 0.00001 -0.00011 -0.00010 2.30591 D24 0.15262 -0.00000 0.00001 -0.00012 -0.00011 0.15251 D25 -1.92431 -0.00000 0.00000 -0.00010 -0.00010 -1.92441 D26 -0.00642 -0.00000 -0.00003 -0.00001 -0.00004 -0.00645 D27 -3.13640 -0.00000 -0.00006 -0.00001 -0.00007 -3.13647 D28 -0.00039 0.00000 0.00003 0.00001 0.00004 -0.00035 D29 -3.13967 0.00000 -0.00009 0.00001 -0.00009 -3.13976 D30 1.20827 0.00000 0.00007 -0.00001 0.00006 1.20832 D31 -1.29097 0.00000 0.00010 -0.00002 0.00008 -1.29090 D32 -2.59501 0.00000 0.00007 -0.00002 0.00006 -2.59496 D33 -2.96581 -0.00000 0.00007 -0.00001 0.00006 -2.96575 D34 0.81814 0.00000 0.00010 -0.00002 0.00008 0.81821 D35 -0.48590 -0.00000 0.00008 -0.00002 0.00006 -0.48585 D36 -0.86362 -0.00000 0.00008 -0.00002 0.00006 -0.86356 D37 2.92033 0.00000 0.00011 -0.00003 0.00008 2.92040 D38 1.61629 -0.00000 0.00008 -0.00002 0.00006 1.61635 D39 -0.03962 -0.00000 -0.00003 -0.00010 -0.00013 -0.03975 D40 -2.55988 -0.00000 -0.00004 0.00003 -0.00001 -2.55989 D41 2.45081 -0.00000 -0.00006 -0.00008 -0.00014 2.45067 D42 -0.06946 -0.00000 -0.00007 0.00005 -0.00002 -0.06948 D43 0.07432 0.00000 0.00005 0.00007 0.00012 0.07444 D44 2.66965 0.00000 0.00002 0.00003 0.00005 2.66970 D45 -2.39767 0.00000 0.00004 0.00007 0.00012 -2.39755 D46 0.19766 0.00000 0.00001 0.00003 0.00005 0.19771 D47 -2.86898 0.00000 0.00007 0.00010 0.00017 -2.86881 D48 0.28770 0.00000 0.00005 0.00008 0.00013 0.28783 D49 -0.27994 -0.00000 0.00007 -0.00003 0.00004 -0.27990 D50 2.87674 -0.00000 0.00005 -0.00005 0.00000 2.87674 D51 2.30102 -0.00000 0.00008 0.00006 0.00014 2.30116 D52 -0.82549 -0.00000 0.00006 0.00005 0.00011 -0.82538 D53 0.06011 0.00000 -0.00013 -0.00008 -0.00021 0.05991 D54 3.06538 0.00000 -0.00008 -0.00010 -0.00018 3.06521 D55 -2.48618 0.00000 -0.00013 0.00004 -0.00009 -2.48627 D56 0.51909 0.00000 -0.00008 0.00002 -0.00006 0.51903 D57 1.22710 -0.00000 -0.00016 -0.00007 -0.00023 1.22687 D58 -2.05081 -0.00000 -0.00011 -0.00010 -0.00020 -2.05102 D59 -0.20708 0.00000 -0.00003 -0.00002 -0.00004 -0.20713 D60 -2.55897 0.00000 -0.00003 -0.00004 -0.00008 -2.55905 D61 2.32189 0.00000 -0.00001 0.00009 0.00008 2.32197 D62 -0.03000 0.00000 -0.00001 0.00006 0.00005 -0.02995 D63 3.13375 -0.00000 -0.00002 -0.00001 -0.00003 3.13372 D64 -0.21024 -0.00000 -0.00003 -0.00000 -0.00003 -0.21027 D65 -0.02304 -0.00000 0.00000 0.00000 0.00001 -0.02303 D66 2.91616 -0.00000 -0.00001 0.00001 0.00000 2.91617 D67 -2.83428 -0.00000 -0.00000 0.00002 0.00002 -2.83426 D68 0.50658 0.00000 -0.00003 0.00008 0.00005 0.50662 D69 0.50558 -0.00000 0.00001 0.00002 0.00003 0.50561 D70 -2.43675 0.00000 -0.00002 0.00008 0.00006 -2.43669 D71 -0.26985 0.00000 -0.00003 -0.00002 -0.00005 -0.26990 D72 2.65752 0.00000 0.00001 -0.00008 -0.00007 2.65745 D73 2.74799 -0.00000 0.00011 -0.00002 0.00009 2.74809 D74 -0.25177 -0.00000 0.00006 0.00000 0.00007 -0.25171 D75 -0.11208 -0.00000 -0.00036 -0.00004 -0.00040 -0.11247 D76 3.01649 -0.00000 -0.00032 -0.00005 -0.00036 3.01612 D77 1.20777 0.00000 -0.00033 -0.00001 -0.00035 1.20742 D78 -1.94685 0.00000 -0.00030 -0.00002 -0.00031 -1.94716 D79 -2.72927 0.00000 -0.00033 0.00001 -0.00032 -2.72959 D80 0.39930 0.00000 -0.00029 -0.00000 -0.00029 0.39901 D81 0.00697 -0.00000 -0.00002 -0.00001 -0.00003 0.00694 D82 -3.13714 -0.00000 0.00012 -0.00000 0.00011 -3.13703 D83 -3.13982 -0.00000 -0.00023 -0.00002 -0.00026 -3.14008 D84 -0.00075 -0.00000 -0.00010 -0.00002 -0.00012 -0.00086 D85 -3.11739 -0.00000 -0.00193 0.00001 -0.00192 -3.11931 D86 0.02520 0.00000 -0.00195 0.00001 -0.00194 0.02326 D87 0.02682 -0.00000 -0.00207 0.00001 -0.00206 0.02476 D88 -3.11377 0.00000 -0.00209 0.00001 -0.00208 -3.11586 D89 -3.13899 0.00000 -0.00013 0.00000 -0.00012 -3.13911 D90 0.00435 0.00000 -0.00026 0.00000 -0.00025 0.00410 D91 0.00161 0.00000 -0.00010 0.00000 -0.00010 0.00151 D92 -3.13823 0.00000 -0.00024 0.00000 -0.00023 -3.13847 D93 3.13943 -0.00000 0.00011 -0.00001 0.00010 3.13953 D94 -0.00164 -0.00000 0.00008 -0.00000 0.00008 -0.00156 D95 -0.00118 -0.00000 0.00008 -0.00000 0.00008 -0.00110 D96 3.14093 -0.00000 0.00006 -0.00000 0.00006 3.14099 D97 -0.00088 0.00000 0.00005 0.00000 0.00005 -0.00083 D98 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D99 3.13899 0.00000 0.00018 0.00000 0.00018 3.13917 D100 -0.00170 0.00000 0.00012 0.00000 0.00012 -0.00158 D101 -0.00030 -0.00000 0.00003 -0.00000 0.00002 -0.00028 D102 -3.14126 -0.00000 -0.00001 -0.00000 -0.00001 -3.14127 D103 3.14040 -0.00000 0.00009 -0.00000 0.00008 3.14048 D104 -0.00056 -0.00000 0.00005 -0.00001 0.00005 -0.00051 D105 0.00072 0.00000 -0.00005 -0.00000 -0.00005 0.00068 D106 -3.14146 0.00000 -0.00002 0.00000 -0.00002 -3.14148 D107 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D108 -0.00050 0.00000 0.00001 0.00000 0.00002 -0.00048 D109 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D110 3.14109 0.00000 0.00001 0.00000 0.00001 3.14111 D111 -3.14098 0.00000 -0.00003 0.00000 -0.00003 -3.14101 D112 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007421 0.000006 NO RMS Displacement 0.001312 0.000004 NO Predicted change in Energy=-3.697812D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663139 5.297806 7.303375 2 9 0 -1.115915 7.885710 3.840124 3 9 0 3.871334 9.625217 3.879656 4 8 0 3.128017 5.626030 4.908675 5 1 0 3.271241 5.387755 3.971093 6 7 0 5.252359 7.466574 0.949470 7 7 0 4.357068 6.059070 2.460736 8 7 0 4.951685 7.100027 3.082299 9 7 0 2.052571 7.546246 8.478807 10 7 0 -0.381450 9.414902 15.449906 11 6 0 4.560257 6.324955 1.183011 12 6 0 5.477106 7.928288 2.168007 13 6 0 4.940420 7.187980 4.534554 14 6 0 3.542850 6.932025 5.064675 15 6 0 2.413988 8.001657 4.925804 16 6 0 1.062282 7.493767 4.595334 17 6 0 0.109489 8.335445 4.151230 18 6 0 0.326634 9.768728 4.247248 19 6 0 1.611196 10.168080 4.193169 20 6 0 2.642887 9.340708 4.359830 21 6 0 3.073780 7.582788 6.296044 22 6 0 2.299751 6.919891 7.366311 23 6 0 1.023037 5.519386 8.877841 24 6 0 1.327073 6.766086 9.352703 25 6 0 0.954251 7.320436 10.668090 26 6 0 0.239926 6.558837 11.602887 27 6 0 -0.106532 7.092566 12.833726 28 6 0 0.262499 8.406737 13.146002 29 6 0 0.976850 9.177990 12.222917 30 6 0 1.317770 8.633470 10.993837 31 6 0 -0.094302 8.965106 14.422135 32 1 0 4.196353 5.673413 0.401835 33 1 0 5.998493 8.836439 2.433759 34 1 0 0.841229 6.441764 4.726906 35 1 0 -0.510475 10.399260 4.541774 36 1 0 3.695071 8.382686 6.686559 37 1 0 0.470293 4.725033 9.357519 38 1 0 -0.049741 5.539208 11.373987 39 1 0 -0.659122 6.499691 13.553699 40 1 0 1.259556 10.194853 12.471138 41 1 0 1.870421 9.221445 10.271009 42 1 0 5.319980 8.166261 4.818244 43 1 0 5.591680 6.411686 4.945074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139504 0.000000 3 F 5.943439 5.282055 0.000000 4 O 2.826338 4.925334 4.195818 0.000000 5 H 3.701106 5.050155 4.280719 0.977930 0.000000 6 N 7.613026 7.006174 3.892680 4.855484 4.168515 7 N 5.593562 5.932358 3.868678 2.773174 1.977591 8 N 5.646239 6.165012 2.859985 2.972218 2.558461 9 N 2.566862 5.627781 5.364905 4.194003 5.144291 10 N 9.353972 11.733069 12.328872 11.738376 12.701307 11 C 6.848882 6.458726 4.317203 4.052207 3.211434 12 C 6.916486 6.801890 2.896172 4.281339 3.817233 13 C 4.688251 6.135817 2.740795 2.421665 2.518821 14 C 3.348995 4.910512 2.960650 1.379147 1.911665 15 C 3.677966 3.694910 2.419551 2.480673 2.911845 16 C 3.537903 2.338483 3.598062 2.802478 3.115199 17 C 4.645116 1.341889 3.986068 4.126277 4.326430 18 C 5.578110 2.406752 3.566598 5.044520 5.285820 19 C 5.778897 3.573652 2.345467 4.841788 5.065232 20 C 5.096021 4.063953 1.349294 3.786214 4.021416 21 C 2.868060 4.865886 3.262903 2.399299 3.203523 22 C 1.743673 5.003357 4.684594 2.898289 3.849511 23 C 1.713993 5.962651 7.067709 4.494063 5.398882 24 C 2.543331 6.132721 6.678483 4.928744 5.885687 25 C 3.989343 7.157251 7.739782 6.384914 7.345302 26 C 4.701228 7.991207 9.068523 7.350080 8.294853 27 C 6.077638 9.084757 10.119936 8.684439 9.636493 28 C 6.764875 9.421829 10.018660 9.154075 10.116607 29 C 6.303072 8.736182 8.842401 8.410831 9.366041 30 C 4.986526 7.593259 7.623374 7.025019 7.979326 31 C 8.198441 10.685867 11.282991 10.584833 11.547666 32 H 7.361352 6.703453 5.274242 4.631975 3.698248 33 H 7.418246 7.314134 2.690277 4.967048 4.657760 34 H 2.936387 2.588779 4.475906 2.434720 2.754477 35 H 6.194827 2.678956 4.498644 6.013067 6.304145 36 H 3.745089 5.612020 3.074680 3.328900 4.064849 37 H 2.443452 6.553440 8.098510 5.259991 6.107216 38 H 4.422908 7.962530 9.393364 7.204578 8.115090 39 H 6.775247 9.822588 11.130186 9.478510 10.416837 40 H 7.130899 9.244966 8.997746 9.030844 9.970247 41 H 4.923897 7.215170 6.709403 6.577476 7.506558 42 H 5.270332 6.515841 2.260105 3.356434 3.554587 43 H 4.715480 6.955968 3.797563 2.586159 2.716894 6 7 8 9 10 6 N 0.000000 7 N 2.250896 0.000000 8 N 2.184884 1.350371 0.000000 9 N 8.181436 6.613591 6.142171 0.000000 10 N 15.677960 14.227920 13.665968 7.616597 0.000000 11 C 1.355301 1.320818 2.088360 7.810806 15.411442 12 C 1.322318 2.198670 1.340900 7.190242 14.592516 13 C 3.609397 2.432172 1.454959 4.901546 12.346108 14 C 4.488103 2.864524 2.437797 3.775513 11.376196 15 C 4.914661 3.691310 3.263641 3.600257 10.980367 16 C 5.554261 4.179771 4.191869 4.008090 11.117412 17 C 6.120074 5.107012 5.110355 4.808984 11.360736 18 C 6.359090 5.761735 5.465361 5.081769 11.230589 19 C 5.574746 5.236898 4.669674 5.043364 11.456528 20 C 4.685325 4.161024 3.461688 4.531505 11.495300 21 C 5.774562 4.321821 3.753364 2.410115 9.954318 22 C 7.084674 5.388714 5.041623 1.300410 8.874594 23 C 9.194443 7.251639 7.177814 2.308102 7.767861 24 C 9.301230 7.561743 7.250331 1.377930 6.863757 25 C 10.627636 8.973899 8.577428 2.459727 5.388567 26 C 11.808631 10.038902 9.751614 3.744401 4.831435 27 C 13.041976 11.339787 10.985260 4.881892 3.509020 28 C 13.211283 11.681265 11.179180 5.072229 2.595966 29 C 12.177830 10.791373 10.181756 4.223521 3.509211 30 C 10.850435 9.416936 8.840205 2.836788 4.832653 31 C 14.572065 13.089492 12.551190 6.476525 1.158052 32 H 2.151855 2.100865 3.129000 8.563923 16.167853 33 H 2.153222 3.226265 2.128741 7.333314 14.507183 34 H 5.897230 4.200369 4.475923 4.094385 11.194517 35 H 7.396996 6.845505 6.546007 5.496283 10.953216 36 H 6.014865 4.867752 4.026783 2.570912 9.720069 37 H 10.053829 8.028219 8.068572 3.351863 7.735471 38 H 11.853166 9.956719 9.808287 4.102436 5.634195 39 H 13.955180 12.182370 11.895031 5.848340 3.488719 40 H 12.495391 11.265320 10.552727 4.856202 3.489166 41 H 10.070162 8.785465 8.103836 2.459971 5.650603 42 H 3.932117 3.305343 2.070265 4.945716 12.128382 43 H 4.146417 2.796523 2.086465 5.128332 12.451871 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481692 2.537051 0.000000 14 C 4.058444 3.622784 1.516490 0.000000 15 C 4.628856 4.122319 2.682910 1.561322 0.000000 16 C 5.024531 5.056817 3.890650 2.586321 1.481308 17 C 5.715044 5.736746 4.980111 3.819939 2.453995 18 C 6.258809 5.851310 5.294320 4.365675 2.817805 19 C 5.703300 4.905427 4.481213 3.868186 2.423761 20 C 4.781553 3.851209 3.153319 2.666175 1.471658 21 C 5.471277 4.789158 2.596742 1.469622 1.577446 22 C 6.610373 6.175339 3.881218 2.615907 2.671955 23 C 8.507132 8.406154 6.082290 4.783853 4.869807 24 C 8.797269 8.378147 6.037287 4.829533 4.722865 25 C 10.196126 9.647647 7.316239 6.184656 5.963953 26 C 11.282455 10.877518 8.511862 7.334630 7.168801 27 C 12.574073 12.067850 9.713757 8.584982 8.349533 28 C 12.880904 12.162952 9.875492 8.845526 8.506741 29 C 11.952412 11.086716 8.875864 7.929007 7.529740 30 C 10.587506 9.782261 7.545553 6.557504 6.198541 31 C 14.279696 13.501082 11.237031 10.243259 9.869146 32 H 1.080356 3.137540 4.463957 4.873730 5.391090 33 H 3.152848 1.080374 2.872329 4.071694 4.444753 34 H 5.138483 5.499915 4.170995 2.766441 2.224050 35 H 7.320764 6.898666 6.326502 5.359532 3.801113 36 H 5.939011 4.878467 2.758504 2.181306 2.210569 37 H 9.279555 9.328349 7.022046 5.721882 5.844169 38 H 11.212737 11.000172 8.625427 7.392839 7.328893 39 H 13.427821 13.012615 10.638307 9.481931 9.281189 40 H 12.381137 11.361318 9.250914 8.409231 7.941969 41 H 9.910428 8.963207 6.816656 5.928270 5.509498 42 H 4.145179 2.665534 1.087004 2.177672 2.912637 43 H 3.901855 3.166277 1.093298 2.117253 3.553324 16 17 18 19 20 16 C 0.000000 17 C 1.346649 0.000000 18 C 2.416152 1.452815 0.000000 19 C 2.759528 2.369690 1.346294 0.000000 20 C 2.442329 2.733528 2.358158 1.332932 0.000000 21 C 2.635614 3.735470 4.064814 3.639364 2.650449 22 C 3.088523 4.139781 4.662362 4.592785 3.875181 23 C 4.715887 5.577241 6.323313 6.625892 6.135051 24 C 4.819978 5.567829 6.006864 6.186686 5.769647 25 C 6.076189 6.649310 6.900381 7.103890 6.835725 26 C 7.117314 7.661628 8.025980 8.355294 8.122494 27 C 8.330557 8.773662 9.004282 9.331056 9.188056 28 C 8.636381 8.996356 9.002608 9.223585 9.150703 29 C 7.811781 8.161760 8.023905 8.115388 8.039297 30 C 6.504232 6.954857 6.912860 6.977837 6.801925 31 C 10.003426 10.292206 10.215250 10.439713 10.434715 32 H 5.542701 6.151978 6.821549 6.423340 5.614983 33 H 5.553500 6.154760 6.027263 4.910924 3.901810 34 H 1.082998 2.110183 3.400525 3.842285 3.432869 35 H 3.304289 2.190026 1.088608 2.162512 3.331266 36 H 3.477784 4.391642 4.383802 3.707717 2.727374 37 H 5.540283 6.345920 7.181530 7.589396 7.141535 38 H 7.141920 7.746774 8.295837 8.703408 8.420216 39 H 9.176258 9.610784 9.913039 10.306839 10.173587 40 H 8.328449 8.602378 8.287599 8.285477 8.272635 41 H 5.987591 6.429430 6.242476 6.156578 5.962632 42 H 4.316241 5.255735 5.275173 4.260644 2.959104 43 H 4.669975 5.863911 6.283105 5.524501 4.197268 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889583 2.424075 0.000000 24 C 3.614021 2.217095 1.368281 0.000000 25 C 4.865800 3.587833 2.540374 1.475311 0.000000 26 C 6.102605 4.724597 3.019867 2.507622 1.401477 27 C 7.286699 5.976005 4.404525 3.778800 2.422223 28 C 7.450108 6.306023 5.208878 4.267806 2.792601 29 C 6.486109 5.516856 4.957525 3.765378 2.422500 30 C 5.124135 4.130325 3.776483 2.486067 1.400827 31 C 8.830679 7.726516 6.622735 5.705711 4.230515 32 H 6.296633 7.324939 9.051870 9.462808 10.891276 33 H 5.004282 6.456308 8.791144 8.601181 9.774806 34 H 2.957771 3.053252 4.256066 4.662534 6.006871 35 H 4.884349 5.289744 6.705693 6.302505 7.011157 36 H 1.085514 2.132780 4.487758 3.915244 4.949046 37 H 4.931281 3.482704 1.080098 2.213592 2.947529 38 H 6.302230 4.846428 2.716981 2.736134 2.163114 39 H 8.232934 6.871336 5.065007 4.654493 3.406367 40 H 6.945939 6.153587 5.901501 4.635260 3.406826 41 H 4.464708 3.730784 4.045271 2.677181 2.147295 42 H 2.751318 4.143413 6.476882 6.202026 7.348177 43 H 3.088110 4.117943 6.093879 6.143262 7.421892 26 27 28 29 30 26 C 0.000000 27 C 1.385591 0.000000 28 C 2.407581 1.400266 0.000000 29 C 2.790601 2.428126 1.399005 0.000000 30 C 2.415945 2.790736 2.407658 1.386855 0.000000 31 C 3.721558 2.455524 1.437915 2.455452 3.722520 32 H 11.912215 13.231808 13.614700 12.743047 11.368320 33 H 11.064424 12.184898 12.158882 11.007323 9.758345 34 H 6.903216 8.187938 8.664711 7.980946 6.656207 35 H 8.072873 8.936099 8.865685 7.918560 6.934668 36 H 6.279708 7.341952 7.314884 6.218721 4.926165 37 H 2.908193 4.245228 5.286845 5.319393 4.321069 38 H 1.084410 2.132366 3.385299 3.874959 3.404270 39 H 2.148826 1.084074 2.156948 3.408910 3.874791 40 H 3.874805 3.409083 2.155672 1.084226 2.150284 41 H 3.394391 3.874014 3.393338 2.147161 1.083336 42 H 8.626827 9.738984 9.746153 8.643817 7.373868 43 H 8.543383 9.755206 9.981764 9.050751 7.732410 31 32 33 34 35 31 C 0.000000 32 H 15.027101 0.000000 33 H 13.448415 4.169072 0.000000 34 H 10.061806 5.527518 6.131098 0.000000 35 H 9.992574 7.850284 7.018034 4.186067 0.000000 36 H 8.633521 6.862157 4.857772 3.968857 5.133546 37 H 6.629278 9.746139 9.767451 4.952508 7.506674 38 H 4.585844 11.765859 11.286298 6.766987 8.397113 39 H 2.674224 14.043856 13.169559 8.953585 9.820566 40 H 2.674247 13.218785 11.182655 8.615903 8.127090 41 H 4.599749 10.742397 8.866324 6.286727 6.315065 42 H 11.053838 5.194372 2.568129 4.800150 6.249555 43 H 11.343061 4.809678 3.514488 4.755553 7.300664 36 37 38 39 40 36 H 0.000000 37 H 5.559824 0.000000 38 H 6.639349 2.235947 0.000000 39 H 8.346393 4.693923 2.458662 0.000000 40 H 6.532766 6.343224 4.959135 4.302032 0.000000 41 H 4.108667 4.797139 4.296794 4.958082 2.482185 42 H 2.485513 7.481078 8.872039 10.716123 8.897697 43 H 3.242643 6.967286 8.597544 10.639017 9.472132 41 42 43 41 H 0.000000 42 H 6.538006 0.000000 43 H 7.078708 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276309 0.0637315 0.0619467 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3586652023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.001215 -0.000973 0.000613 Rot= 1.000000 0.000019 -0.000011 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1183 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2669 2473. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 7 cycles NFock= 7 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 0.000001586 0.000003310 -0.000001894 2 9 -0.000001405 0.000001955 -0.000000094 3 9 0.000000485 0.000000272 0.000000781 4 8 -0.000002458 0.000002105 0.000007728 5 1 0.000000161 0.000000438 -0.000006967 6 7 -0.000004364 -0.000002026 0.000004595 7 7 -0.000000958 0.000002192 0.000000678 8 7 0.000004889 -0.000002845 0.000002579 9 7 -0.000000868 -0.000000353 0.000002095 10 7 0.000000015 -0.000005149 -0.000000565 11 6 0.000004304 0.000006766 -0.000007674 12 6 -0.000001478 0.000004634 -0.000000924 13 6 -0.000002663 0.000000313 -0.000000754 14 6 0.000008133 0.000003673 -0.000000124 15 6 -0.000009308 0.000000640 0.000001843 16 6 0.000001503 -0.000001884 -0.000001717 17 6 0.000004556 0.000005636 0.000001710 18 6 -0.000000919 0.000000969 -0.000001502 19 6 -0.000001374 -0.000000151 0.000005230 20 6 0.000005262 0.000001245 0.000000484 21 6 -0.000001696 -0.000000396 -0.000000499 22 6 -0.000001108 -0.000004418 -0.000001583 23 6 -0.000003266 -0.000001082 -0.000000501 24 6 0.000002697 0.000000462 -0.000002107 25 6 -0.000000455 -0.000002114 -0.000000573 26 6 -0.000001293 -0.000000211 0.000002831 27 6 0.000000636 -0.000004399 -0.000004693 28 6 -0.000000180 -0.000000889 0.000002324 29 6 -0.000000985 -0.000005194 0.000000085 30 6 0.000000107 -0.000000747 0.000000406 31 6 -0.000000099 -0.000000553 0.000001108 32 1 -0.000000212 0.000002123 -0.000000692 33 1 0.000001759 0.000000866 -0.000000429 34 1 -0.000000829 0.000001728 -0.000000374 35 1 0.000000492 0.000002046 0.000000208 36 1 0.000000154 0.000000435 -0.000000219 37 1 -0.000000687 -0.000001186 -0.000000578 38 1 -0.000000379 -0.000002659 -0.000002398 39 1 -0.000000728 -0.000002722 -0.000000169 40 1 0.000000337 -0.000001772 0.000001501 41 1 0.000000349 -0.000001787 0.000000635 42 1 0.000000819 0.000000919 0.000000229 43 1 -0.000000533 -0.000000191 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009308 RMS 0.000002659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006014 RMS 0.000001123 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.43D-09 DEPred=-3.70D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 4.19D-03 DXMaxT set to 3.37D-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 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00070 0.00157 0.00289 0.00867 Eigenvalues --- 0.01234 0.01464 0.01523 0.01552 0.01718 Eigenvalues --- 0.01805 0.01868 0.01919 0.02009 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02171 0.02182 Eigenvalues --- 0.02205 0.02210 0.02231 0.02242 0.02397 Eigenvalues --- 0.02417 0.02511 0.02539 0.02587 0.02678 Eigenvalues --- 0.02971 0.03269 0.04276 0.04957 0.05728 Eigenvalues --- 0.05813 0.05933 0.06542 0.06728 0.07161 Eigenvalues --- 0.08496 0.08535 0.09187 0.09610 0.12352 Eigenvalues --- 0.13024 0.14593 0.15817 0.15830 0.15971 Eigenvalues --- 0.16001 0.16006 0.16019 0.16092 0.16140 Eigenvalues --- 0.16300 0.16694 0.17830 0.19493 0.21023 Eigenvalues --- 0.21665 0.22037 0.22724 0.23034 0.23844 Eigenvalues --- 0.23926 0.24217 0.24622 0.24623 0.24925 Eigenvalues --- 0.25048 0.25699 0.26080 0.27724 0.28143 Eigenvalues --- 0.29606 0.30212 0.31251 0.31932 0.32655 Eigenvalues --- 0.33304 0.33727 0.34263 0.34644 0.34978 Eigenvalues --- 0.35062 0.35160 0.35301 0.35342 0.35431 Eigenvalues --- 0.35461 0.35561 0.35614 0.35824 0.35941 Eigenvalues --- 0.36082 0.36622 0.38008 0.40116 0.42096 Eigenvalues --- 0.42511 0.43384 0.45179 0.45790 0.46581 Eigenvalues --- 0.46676 0.47804 0.48334 0.49183 0.50297 Eigenvalues --- 0.50897 0.51321 0.52011 0.52282 0.53968 Eigenvalues --- 0.55032 0.56528 0.57134 0.58702 0.62386 Eigenvalues --- 0.64601 0.67175 1.29916 Eigenvalue 1 is 6.31D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50649 0.50436 0.47910 0.47697 0.06113 D83 D92 D4 D99 D84 1 0.05993 0.05901 -0.05047 -0.04507 0.03365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.17078402D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18055 1.32006 -0.50061 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076378 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29506 -0.00000 0.00000 -0.00001 -0.00001 3.29506 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53580 0.00000 -0.00001 0.00001 0.00000 2.53581 R4 2.54980 -0.00000 0.00000 -0.00001 -0.00000 2.54979 R5 1.84802 0.00001 0.00000 0.00000 0.00001 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56115 -0.00001 0.00000 -0.00001 -0.00001 2.56114 R8 2.49882 -0.00000 -0.00000 0.00001 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49598 0.00000 -0.00000 0.00001 0.00001 2.49599 R11 2.53393 0.00000 0.00000 -0.00000 0.00000 2.53393 R12 2.74947 0.00000 -0.00000 0.00001 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60391 -0.00000 -0.00000 -0.00000 -0.00000 2.60391 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00001 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95047 0.00000 -0.00003 0.00005 0.00002 2.95049 R22 2.77718 -0.00000 -0.00001 0.00001 0.00000 2.77718 R23 2.79927 -0.00000 0.00000 -0.00001 -0.00001 2.79926 R24 2.78103 -0.00000 -0.00001 0.00002 0.00001 2.78104 R25 2.98094 -0.00000 0.00003 -0.00005 -0.00002 2.98092 R26 2.54480 0.00000 -0.00000 0.00001 0.00000 2.54480 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74542 -0.00000 -0.00000 -0.00001 -0.00001 2.74541 R29 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51888 0.00000 0.00001 -0.00001 -0.00000 2.51887 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 -0.00000 2.58567 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00001 0.00001 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R42 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71727 -0.00000 -0.00000 0.00000 0.00000 2.71727 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00001 0.00001 -0.00001 1.87037 A3 1.79479 0.00000 0.00001 -0.00000 0.00001 1.79479 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00001 0.00000 0.00001 2.09744 A7 2.27349 -0.00000 -0.00001 0.00000 -0.00001 2.27348 A8 1.94974 -0.00000 -0.00001 0.00000 -0.00000 1.94973 A9 1.99854 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15965 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12500 A12 1.92416 -0.00000 -0.00001 0.00000 -0.00000 1.92416 A13 2.21706 -0.00000 0.00000 -0.00001 -0.00001 2.21705 A14 2.14195 0.00000 0.00000 0.00001 0.00001 2.14196 A15 1.92394 0.00000 -0.00001 0.00001 -0.00000 1.92394 A16 1.88830 -0.00000 -0.00001 0.00000 -0.00000 1.88830 A17 1.90419 -0.00000 0.00001 -0.00001 0.00000 1.90420 A18 1.96326 -0.00000 -0.00000 0.00001 0.00001 1.96327 A19 1.87326 -0.00000 0.00001 -0.00002 -0.00001 1.87325 A20 1.91031 0.00000 0.00001 -0.00000 0.00000 1.91031 A21 1.97958 0.00000 0.00000 -0.00002 -0.00001 1.97956 A22 2.00557 -0.00000 0.00002 -0.00004 -0.00002 2.00555 A23 2.00214 -0.00000 0.00001 -0.00002 -0.00001 2.00213 A24 2.11718 0.00000 -0.00002 0.00005 0.00003 2.11720 A25 2.10867 0.00000 -0.00002 0.00005 0.00003 2.10870 A26 2.03165 0.00000 0.00001 -0.00002 -0.00001 2.03163 A27 2.14730 -0.00000 0.00003 -0.00007 -0.00004 2.14726 A28 1.94777 0.00000 0.00000 0.00001 0.00001 1.94778 A29 2.07649 0.00000 -0.00004 0.00008 0.00004 2.07653 A30 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A31 2.10006 -0.00000 -0.00000 0.00001 0.00000 2.10006 A32 2.08542 0.00000 -0.00000 0.00001 0.00001 2.08542 A33 2.09761 0.00000 0.00001 -0.00002 -0.00001 2.09760 A34 2.10958 -0.00000 0.00001 -0.00002 -0.00001 2.10957 A35 2.07425 -0.00000 -0.00000 0.00001 0.00000 2.07426 A36 2.08182 0.00000 -0.00000 0.00001 0.00001 2.08182 A37 2.01817 -0.00000 0.00002 -0.00002 -0.00000 2.01817 A38 2.06504 0.00000 -0.00001 0.00002 0.00001 2.06505 A39 2.18067 0.00000 -0.00000 -0.00001 -0.00001 2.18067 A40 2.15240 0.00000 -0.00003 0.00004 0.00001 2.15242 A41 2.06046 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00001 0.00002 0.00001 2.12858 A43 2.08574 -0.00000 0.00001 -0.00001 -0.00000 2.08573 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00001 -0.00002 -0.00001 2.03201 A46 2.12836 -0.00000 -0.00003 0.00004 0.00000 2.12836 A47 1.93502 -0.00000 0.00001 -0.00003 -0.00001 1.93500 A48 1.94956 0.00000 0.00001 -0.00000 0.00001 1.94957 A49 1.99276 0.00000 0.00000 -0.00000 0.00000 1.99276 A50 2.19243 -0.00000 -0.00001 0.00001 -0.00000 2.19243 A51 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 A52 1.93222 -0.00000 -0.00000 -0.00000 -0.00001 1.93221 A53 2.09901 0.00000 0.00002 -0.00000 0.00002 2.09903 A54 2.25194 0.00000 -0.00002 0.00001 -0.00001 2.25193 A55 1.99628 0.00000 0.00001 -0.00000 0.00001 1.99629 A56 2.07804 0.00000 0.00001 0.00000 0.00001 2.07805 A57 2.20886 -0.00000 -0.00001 -0.00000 -0.00002 2.20884 A58 2.11685 -0.00000 -0.00001 0.00000 -0.00001 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00001 -0.00000 0.00000 2.07891 A61 2.10671 0.00000 -0.00000 0.00000 -0.00000 2.10671 A62 2.10170 -0.00000 -0.00001 -0.00001 -0.00001 2.10169 A63 2.07476 0.00000 0.00001 0.00000 0.00001 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A70 2.08727 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10635 -0.00000 -0.00001 0.00000 -0.00001 2.10634 A74 2.07825 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09858 0.00000 0.00000 -0.00000 0.00000 2.09858 A76 3.14175 -0.00000 -0.00001 -0.00001 -0.00002 3.14173 A77 3.14175 0.00000 -0.00001 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13807 0.00000 -0.00001 0.00001 -0.00000 3.13807 D3 -0.00849 -0.00000 -0.00003 0.00002 -0.00001 -0.00850 D4 3.13799 0.00000 -0.00013 -0.00000 -0.00013 3.13786 D5 -0.89808 -0.00000 -0.00013 0.00006 -0.00007 -0.89815 D6 1.64383 0.00000 -0.00015 0.00008 -0.00006 1.64376 D7 2.86334 -0.00000 -0.00012 0.00003 -0.00009 2.86325 D8 -0.00671 0.00000 -0.00000 0.00001 0.00001 -0.00670 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13459 D10 0.00546 -0.00000 -0.00001 0.00001 0.00000 0.00546 D11 -3.13144 -0.00000 0.00002 -0.00003 -0.00001 -3.13146 D12 -0.00135 0.00000 -0.00001 0.00002 0.00001 -0.00134 D13 3.13373 -0.00000 0.00006 -0.00010 -0.00004 3.13368 D14 0.00509 -0.00000 0.00001 -0.00002 -0.00001 0.00508 D15 -3.13622 -0.00000 0.00001 -0.00001 -0.00001 -3.13623 D16 -0.00277 0.00000 0.00001 -0.00002 -0.00001 -0.00277 D17 3.13437 0.00000 -0.00001 0.00002 0.00001 3.13438 D18 -3.13697 0.00000 -0.00007 0.00012 0.00005 -3.13692 D19 0.00017 0.00000 -0.00009 0.00016 0.00007 0.00024 D20 -0.82763 0.00000 0.00018 -0.00012 0.00005 -0.82758 D21 -2.98103 0.00000 0.00019 -0.00014 0.00005 -2.98098 D22 1.22524 0.00000 0.00018 -0.00014 0.00005 1.22528 D23 2.30591 -0.00000 0.00026 -0.00027 -0.00001 2.30589 D24 0.15251 -0.00000 0.00028 -0.00030 -0.00002 0.15249 D25 -1.92441 -0.00000 0.00027 -0.00029 -0.00002 -1.92443 D26 -0.00645 -0.00000 0.00003 -0.00001 0.00002 -0.00644 D27 -3.13647 0.00000 0.00004 -0.00002 0.00002 -3.13645 D28 -0.00035 -0.00000 -0.00005 0.00002 -0.00003 -0.00038 D29 -3.13976 0.00000 0.00001 0.00004 0.00005 -3.13971 D30 1.20832 0.00000 0.00002 0.00002 0.00004 1.20836 D31 -1.29090 0.00000 0.00002 0.00003 0.00006 -1.29084 D32 -2.59496 0.00000 0.00002 0.00003 0.00005 -2.59491 D33 -2.96575 0.00000 0.00000 0.00004 0.00004 -2.96571 D34 0.81821 0.00000 0.00000 0.00005 0.00006 0.81827 D35 -0.48585 -0.00000 -0.00000 0.00005 0.00005 -0.48580 D36 -0.86356 -0.00000 0.00001 0.00003 0.00004 -0.86352 D37 2.92040 0.00000 0.00001 0.00005 0.00006 2.92046 D38 1.61635 -0.00000 0.00001 0.00004 0.00005 1.61639 D39 -0.03975 -0.00000 0.00006 -0.00013 -0.00006 -0.03981 D40 -2.55989 -0.00000 -0.00001 0.00001 0.00001 -2.55988 D41 2.45067 -0.00000 0.00006 -0.00013 -0.00008 2.45059 D42 -0.06948 -0.00000 -0.00001 0.00001 -0.00001 -0.06949 D43 0.07444 0.00000 -0.00007 0.00011 0.00003 0.07447 D44 2.66970 0.00000 -0.00003 0.00005 0.00003 2.66973 D45 -2.39755 -0.00000 -0.00007 0.00010 0.00003 -2.39752 D46 0.19771 -0.00000 -0.00002 0.00004 0.00002 0.19773 D47 -2.86881 0.00000 -0.00009 0.00021 0.00012 -2.86869 D48 0.28783 0.00000 -0.00006 0.00019 0.00012 0.28796 D49 -0.27990 -0.00000 -0.00001 0.00006 0.00005 -0.27985 D50 2.87674 -0.00000 0.00001 0.00004 0.00004 2.87679 D51 2.30116 0.00000 -0.00007 0.00019 0.00012 2.30128 D52 -0.82538 0.00000 -0.00005 0.00017 0.00012 -0.82527 D53 0.05991 0.00000 0.00011 -0.00026 -0.00014 0.05976 D54 3.06521 0.00000 0.00009 -0.00022 -0.00013 3.06508 D55 -2.48627 0.00000 0.00004 -0.00011 -0.00007 -2.48634 D56 0.51903 0.00000 0.00002 -0.00008 -0.00006 0.51897 D57 1.22687 -0.00000 0.00012 -0.00028 -0.00016 1.22671 D58 -2.05102 -0.00000 0.00010 -0.00024 -0.00014 -2.05116 D59 -0.20713 0.00000 0.00003 -0.00007 -0.00004 -0.20717 D60 -2.55905 0.00000 0.00003 -0.00007 -0.00004 -2.55909 D61 2.32197 0.00000 -0.00004 0.00009 0.00004 2.32202 D62 -0.02995 0.00000 -0.00003 0.00008 0.00005 -0.02990 D63 3.13372 -0.00000 0.00002 -0.00003 -0.00001 3.13370 D64 -0.21027 -0.00000 0.00001 -0.00003 -0.00002 -0.21029 D65 -0.02303 -0.00000 -0.00001 -0.00000 -0.00001 -0.02304 D66 2.91617 -0.00000 -0.00001 -0.00001 -0.00002 2.91615 D67 -2.83426 -0.00000 -0.00001 -0.00001 -0.00002 -2.83428 D68 0.50662 -0.00000 -0.00002 0.00002 -0.00000 0.50662 D69 0.50561 -0.00000 -0.00001 -0.00000 -0.00001 0.50560 D70 -2.43669 -0.00000 -0.00002 0.00002 0.00000 -2.43669 D71 -0.26990 0.00000 0.00001 -0.00000 0.00000 -0.26989 D72 2.65745 0.00000 0.00002 -0.00003 -0.00001 2.65744 D73 2.74809 -0.00000 -0.00004 0.00009 0.00005 2.74813 D74 -0.25171 -0.00000 -0.00002 0.00005 0.00003 -0.25167 D75 -0.11247 -0.00000 0.00012 -0.00010 0.00002 -0.11246 D76 3.01612 -0.00000 0.00011 -0.00009 0.00002 3.01614 D77 1.20742 0.00000 0.00008 -0.00005 0.00004 1.20746 D78 -1.94716 0.00000 0.00007 -0.00003 0.00004 -1.94713 D79 -2.72959 0.00000 0.00008 -0.00005 0.00003 -2.72956 D80 0.39901 -0.00000 0.00006 -0.00004 0.00003 0.39903 D81 0.00694 0.00000 0.00005 -0.00002 0.00002 0.00697 D82 -3.13703 0.00000 -0.00002 -0.00004 -0.00006 -3.13709 D83 -3.14008 -0.00000 0.00016 -0.00000 0.00015 -3.13993 D84 -0.00086 -0.00000 0.00009 -0.00002 0.00007 -0.00079 D85 -3.11931 -0.00000 0.00114 0.00010 0.00124 -3.11807 D86 0.02326 0.00000 0.00113 0.00012 0.00125 0.02451 D87 0.02476 0.00000 0.00121 0.00012 0.00132 0.02608 D88 -3.11586 0.00000 0.00120 0.00014 0.00134 -3.11452 D89 -3.13911 0.00000 0.00006 0.00002 0.00008 -3.13903 D90 0.00410 0.00000 0.00014 0.00003 0.00017 0.00427 D91 0.00151 0.00000 0.00007 0.00000 0.00007 0.00158 D92 -3.13847 0.00000 0.00014 0.00001 0.00015 -3.13831 D93 3.13953 -0.00000 -0.00005 -0.00002 -0.00007 3.13946 D94 -0.00156 -0.00000 -0.00004 -0.00002 -0.00006 -0.00161 D95 -0.00110 -0.00000 -0.00005 -0.00000 -0.00006 -0.00116 D96 3.14099 -0.00000 -0.00004 0.00000 -0.00004 3.14095 D97 -0.00083 0.00000 -0.00004 0.00000 -0.00003 -0.00086 D98 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D99 3.13917 0.00000 -0.00011 -0.00000 -0.00011 3.13906 D100 -0.00158 0.00000 -0.00007 -0.00000 -0.00008 -0.00166 D101 -0.00028 -0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D102 -3.14127 -0.00000 0.00001 -0.00001 0.00000 -3.14127 D103 3.14048 -0.00000 -0.00005 -0.00001 -0.00006 3.14042 D104 -0.00051 -0.00000 -0.00003 -0.00001 -0.00004 -0.00055 D105 0.00068 0.00000 0.00003 0.00000 0.00003 0.00071 D106 -3.14148 0.00000 0.00002 -0.00000 0.00002 -3.14146 D107 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14150 D108 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D110 3.14111 0.00000 -0.00000 -0.00001 -0.00001 3.14110 D111 -3.14101 0.00000 0.00002 0.00001 0.00002 -3.14099 D112 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.004285 0.000006 NO RMS Displacement 0.000764 0.000004 NO Predicted change in Energy=-1.899189D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662902 5.297824 7.303317 2 9 0 -1.115721 7.886378 3.839986 3 9 0 3.871833 9.625101 3.879978 4 8 0 3.127744 5.625981 4.908609 5 1 0 3.270851 5.387768 3.970990 6 7 0 5.252261 7.466533 0.949485 7 7 0 4.356726 6.059059 2.460625 8 7 0 4.951632 7.099792 3.082285 9 7 0 2.052650 7.546150 8.478862 10 7 0 -0.381778 9.414919 15.449805 11 6 0 4.559906 6.325051 1.182919 12 6 0 5.477192 7.928045 2.168066 13 6 0 4.940428 7.187606 4.534551 14 6 0 3.542821 6.931892 5.064687 15 6 0 2.414124 8.001728 4.925908 16 6 0 1.062355 7.494074 4.595354 17 6 0 0.109737 8.335916 4.151180 18 6 0 0.327105 9.769158 4.247220 19 6 0 1.611739 10.168296 4.193256 20 6 0 2.643288 9.340765 4.359996 21 6 0 3.073862 7.582656 6.296099 22 6 0 2.299740 6.919814 7.366334 23 6 0 1.022835 5.519409 8.877800 24 6 0 1.327062 6.766038 9.352724 25 6 0 0.954259 7.320382 10.668117 26 6 0 0.241117 6.558317 11.603438 27 6 0 -0.105428 7.092067 12.834241 28 6 0 0.262352 8.406721 13.145966 29 6 0 0.975565 9.178422 12.222376 30 6 0 1.316573 8.633881 10.993330 31 6 0 -0.094541 8.965119 14.422061 32 1 0 4.195803 5.673691 0.401683 33 1 0 5.998821 8.836037 2.433888 34 1 0 0.841102 6.442112 4.726914 35 1 0 -0.509917 10.399833 4.541688 36 1 0 3.695289 8.382432 6.686648 37 1 0 0.469877 4.725162 9.357406 38 1 0 -0.047473 5.538279 11.374992 39 1 0 -0.657094 6.498829 13.554624 40 1 0 1.257319 10.195652 12.470177 41 1 0 1.868344 9.222204 10.270113 42 1 0 5.320210 8.165776 4.818322 43 1 0 5.591529 6.411129 4.944980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139652 0.000000 3 F 5.943397 5.282088 0.000000 4 O 2.826319 4.925276 4.195797 0.000000 5 H 3.701080 5.049973 4.280708 0.977934 0.000000 6 N 7.613014 7.005887 3.892658 4.855498 4.168542 7 N 5.593552 5.932065 3.868636 2.773188 1.977614 8 N 5.646232 6.164867 2.859976 2.972228 2.558485 9 N 2.566862 5.627921 5.364811 4.193994 5.144272 10 N 9.353954 11.732987 12.328758 11.738382 12.701293 11 C 6.848876 6.458366 4.317163 4.052228 3.211464 12 C 6.916478 6.801731 2.896173 4.281352 3.817261 13 C 4.688231 6.135767 2.740757 2.421655 2.518830 14 C 3.348991 4.910494 2.960601 1.379149 1.911665 15 C 3.677977 3.694907 2.419551 2.480670 2.911810 16 C 3.537971 2.338481 3.598085 2.802451 3.115094 17 C 4.645245 1.341891 3.986091 4.126235 4.326279 18 C 5.578254 2.406750 3.566612 5.044495 5.285691 19 C 5.778979 3.573651 2.345470 4.841758 5.065126 20 C 5.096044 4.063963 1.349292 3.786197 4.021361 21 C 2.868057 4.865936 3.262819 2.399293 3.203509 22 C 1.743670 5.003473 4.684521 2.898276 3.849491 23 C 1.713996 5.962845 7.067653 4.494049 5.398860 24 C 2.543327 6.132913 6.678402 4.928727 5.885661 25 C 3.989336 7.157411 7.739691 6.384902 7.345278 26 C 4.701208 7.992242 9.068578 7.350007 8.294802 27 C 6.077617 9.085607 10.119966 8.684380 9.636448 28 C 6.764860 9.421841 10.018550 9.154072 10.116587 29 C 6.303065 8.735406 8.842144 8.410880 9.366044 30 C 4.986524 7.592439 7.623100 7.025072 7.979330 31 C 8.198425 10.685822 11.282873 10.584835 11.547649 32 H 7.361346 6.702999 5.274195 4.631997 3.698275 33 H 7.418253 7.314073 2.690330 4.967070 4.657795 34 H 2.936427 2.588765 4.475942 2.434710 2.754404 35 H 6.195018 2.678962 4.498645 6.013058 6.304023 36 H 3.745088 5.612073 3.074540 3.328896 4.064844 37 H 2.443467 6.553574 8.098453 5.259994 6.107208 38 H 4.422866 7.964360 9.393526 7.204430 8.114997 39 H 6.775222 9.823941 11.130298 9.478420 10.416777 40 H 7.130895 9.243607 8.997374 9.030930 9.970268 41 H 4.923906 7.213570 6.708958 6.577586 7.506589 42 H 5.270318 6.515858 2.260070 3.356429 3.554599 43 H 4.715433 6.955902 3.797526 2.586120 2.716886 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350371 0.000000 9 N 8.181403 6.613575 6.142179 0.000000 10 N 15.677942 14.227930 13.666038 7.616612 0.000000 11 C 1.355296 1.320821 2.088364 7.810774 15.411410 12 C 1.322318 2.198669 1.340900 7.190235 14.592563 13 C 3.609396 2.432179 1.454961 4.901571 12.346236 14 C 4.488086 2.864510 2.437797 3.775515 11.376228 15 C 4.914610 3.691244 3.263644 3.600236 10.980282 16 C 5.554136 4.179619 4.191814 4.008121 11.117296 17 C 6.119823 5.106757 5.110233 4.809103 11.360667 18 C 6.358797 5.761476 5.465238 5.081935 11.230579 19 C 5.574493 5.236677 4.669566 5.043458 11.456508 20 C 4.685197 4.160899 3.461640 4.531506 11.495232 21 C 5.774529 4.321799 3.753368 2.410116 9.954344 22 C 7.084647 5.388698 5.041626 1.300411 8.874604 23 C 9.194428 7.251633 7.177816 2.308105 7.767830 24 C 9.301199 7.561727 7.250331 1.377929 6.863752 25 C 10.627605 8.973887 8.577441 2.459731 5.388563 26 C 11.808604 10.038850 9.751522 3.744388 4.831430 27 C 13.041951 11.339746 10.985197 4.881887 3.509014 28 C 13.211256 11.681263 11.179225 5.072239 2.595966 29 C 12.177798 10.791407 10.181899 4.223544 3.509217 30 C 10.850399 9.416968 8.840345 2.836815 4.832658 31 C 14.572040 13.089496 12.551247 6.476536 1.158051 32 H 2.151853 2.100868 3.129004 8.563878 16.167776 33 H 2.153217 3.226267 2.128748 7.333334 14.507282 34 H 5.897180 4.200286 4.475913 4.094369 11.194347 35 H 7.396679 6.845243 6.545887 5.496508 10.953241 36 H 6.014821 4.867733 4.026784 2.570926 9.720155 37 H 10.053828 8.028229 8.068589 3.351863 7.735403 38 H 11.853124 9.956612 9.808076 4.102394 5.634198 39 H 13.955158 12.182306 11.894908 5.848329 3.488710 40 H 12.495359 11.265383 10.552953 4.856235 3.489178 41 H 10.070123 8.785535 8.104083 2.460022 5.650610 42 H 3.932106 3.305344 2.070265 4.945749 12.128538 43 H 4.146440 2.796554 2.086470 5.128378 12.452087 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481700 2.537049 0.000000 14 C 4.058429 3.622779 1.516488 0.000000 15 C 4.628778 4.122318 2.682940 1.561335 0.000000 16 C 5.024360 5.056762 3.890639 2.586317 1.481304 17 C 5.714732 5.736608 4.980077 3.819928 2.453994 18 C 6.258468 5.851151 5.294310 4.365680 2.817814 19 C 5.703012 4.905287 4.481202 3.868175 2.423761 20 C 4.781399 3.851149 3.153318 2.666162 1.471663 21 C 5.471244 4.789149 2.596764 1.469623 1.577434 22 C 6.610349 6.175331 3.881229 2.615908 2.671947 23 C 8.507122 8.406149 6.082287 4.783855 4.869809 24 C 8.797242 8.378135 6.037294 4.829530 4.722853 25 C 10.196096 9.647645 7.316270 6.184659 5.963926 26 C 11.282445 10.877448 8.511679 7.334580 7.169017 27 C 12.574059 12.067800 9.713632 8.584949 8.349693 28 C 12.880870 12.162975 9.875581 8.845544 8.506674 29 C 11.952357 11.086805 8.876156 7.929074 7.529443 30 C 10.587449 9.782343 7.545850 6.557572 6.198213 31 C 14.279661 13.501116 11.237140 10.243283 9.869065 32 H 1.080357 3.137543 4.463967 4.873711 5.390987 33 H 3.152847 1.080374 2.872335 4.071708 4.444804 34 H 5.138395 5.499912 4.170999 2.766453 2.224050 35 H 7.320402 6.898499 6.326509 5.359555 3.801125 36 H 5.938974 4.878445 2.758532 2.181299 2.210548 37 H 9.279560 9.328359 7.022064 5.721895 5.844157 38 H 11.212730 11.000018 8.625025 7.392721 7.329307 39 H 13.427821 13.012525 10.638062 9.481870 9.281478 40 H 12.381068 11.361464 9.251367 8.409336 7.941505 41 H 9.910353 8.963358 6.817181 5.928394 5.508899 42 H 4.145176 2.665524 1.087004 2.177677 2.912700 43 H 3.901892 3.166285 1.093298 2.117245 3.553346 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.416154 1.452809 0.000000 19 C 2.759524 2.369683 1.346294 0.000000 20 C 2.442338 2.733534 2.358165 1.332931 0.000000 21 C 2.635629 3.735521 4.064895 3.639408 2.650441 22 C 3.088564 4.139888 4.662502 4.592865 3.875190 23 C 4.715952 5.577400 6.323502 6.626002 6.135077 24 C 4.820029 5.567985 6.007064 6.186802 5.769662 25 C 6.076209 6.649436 6.900561 7.103994 6.835726 26 C 7.117817 7.662458 8.026882 8.355917 8.122800 27 C 8.330942 8.774338 9.005045 9.331585 9.188303 28 C 8.636313 8.996359 9.002672 9.223612 9.150658 29 C 7.811276 8.161108 8.023253 8.114884 8.038947 30 C 6.503683 6.954154 6.912156 6.977289 6.801542 31 C 10.003327 10.292163 10.215265 10.439707 10.434652 32 H 5.542487 6.151594 6.821131 6.422996 5.614800 33 H 5.553512 6.154716 6.027209 4.910883 3.901826 34 H 1.082998 2.110180 3.400520 3.842280 3.432884 35 H 3.304294 2.190027 1.088608 2.162507 3.331267 36 H 3.477792 4.391691 4.383889 3.707762 2.727346 37 H 5.540311 6.346026 7.181663 7.589467 7.141542 38 H 7.142853 7.748223 8.297336 8.704446 8.420764 39 H 9.176902 9.611851 9.914205 10.307658 10.174001 40 H 8.327628 8.601237 8.286388 8.284552 8.272048 41 H 5.986564 6.428028 6.240978 6.155414 5.961885 42 H 4.316275 5.255764 5.275233 4.260698 2.959150 43 H 4.669949 5.863870 6.283103 5.524502 4.197273 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889585 2.424077 0.000000 24 C 3.614019 2.217092 1.368280 0.000000 25 C 4.865804 3.587834 2.540363 1.475310 0.000000 26 C 6.102586 4.724580 3.019853 2.507615 1.401477 27 C 7.286691 5.975995 4.404505 3.778794 2.422221 28 C 7.450124 6.306028 5.208852 4.267801 2.792597 29 C 6.486146 5.516875 4.957500 3.765375 2.422496 30 C 5.124170 4.130345 3.776464 2.486068 1.400826 31 C 8.830699 7.726522 6.622709 5.705706 4.230512 32 H 6.296589 7.324905 9.051855 9.462771 10.891229 33 H 5.004301 6.456325 8.791157 8.601193 9.774832 34 H 2.957768 3.053254 4.256085 4.662532 6.006834 35 H 4.884457 5.289928 6.705947 6.302779 7.011417 36 H 1.085515 2.132787 4.487767 3.915251 4.949070 37 H 4.931289 3.482709 1.080099 2.213586 2.947500 38 H 6.302171 4.846379 2.716963 2.736112 2.163107 39 H 8.232915 6.871319 5.064988 4.654485 3.406366 40 H 6.945993 6.153615 5.901475 4.635259 3.406823 41 H 4.464771 3.730823 4.045258 2.677189 2.147297 42 H 2.751351 4.143431 6.476885 6.202040 7.348219 43 H 3.088146 4.117959 6.093865 6.143276 7.421948 26 27 28 29 30 26 C 0.000000 27 C 1.385590 0.000000 28 C 2.407580 1.400267 0.000000 29 C 2.790600 2.428127 1.399004 0.000000 30 C 2.415947 2.790740 2.407659 1.386855 0.000000 31 C 3.721559 2.455527 1.437915 2.455450 3.722520 32 H 11.912237 13.231813 13.614632 12.742914 11.368186 33 H 11.064348 12.184853 12.158947 11.007490 9.758502 34 H 6.903627 8.188230 8.664587 7.980440 6.655666 35 H 8.074008 8.937078 8.865805 7.917795 6.933855 36 H 6.279611 7.341893 7.314946 6.218906 4.926360 37 H 2.908169 4.245186 5.286788 5.319333 4.321021 38 H 1.084412 2.132375 3.385306 3.874959 3.404267 39 H 2.148825 1.084075 2.156950 3.408912 3.874795 40 H 3.874804 3.409085 2.155673 1.084226 2.150283 41 H 3.394395 3.874018 3.393340 2.147162 1.083337 42 H 8.626639 9.738858 9.746262 8.644155 7.374208 43 H 8.543045 9.754970 9.981917 9.051272 7.732943 31 32 33 34 35 31 C 0.000000 32 H 15.027027 0.000000 33 H 13.448495 4.169072 0.000000 34 H 10.061653 5.527396 6.131142 0.000000 35 H 9.992633 7.849831 7.017973 4.186063 0.000000 36 H 8.633594 6.862111 4.857776 3.968851 5.133666 37 H 6.629218 9.746138 9.767477 4.952493 7.506866 38 H 4.585856 11.765935 11.286107 6.767823 8.398965 39 H 2.674229 14.043906 13.169453 8.954120 9.822042 40 H 2.674245 13.218599 11.182911 8.615128 8.125624 41 H 4.599748 10.742202 8.866588 6.285792 6.313302 42 H 11.053971 5.194370 2.568130 4.800185 6.249633 43 H 11.343250 4.809720 3.514491 4.755530 7.300688 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639130 2.235948 0.000000 39 H 8.346274 4.693889 2.458676 0.000000 40 H 6.533045 6.343160 4.959136 4.302035 0.000000 41 H 4.109035 4.797096 4.296791 4.958087 2.482184 42 H 2.485548 7.481099 8.871622 10.715868 8.898223 43 H 3.242710 6.967302 8.596817 10.638559 9.472940 41 42 43 41 H 0.000000 42 H 6.538611 0.000000 43 H 7.079639 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276388 0.0637324 0.0619459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3624254816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000788 0.000645 -0.000428 Rot= 1.000000 -0.000013 0.000008 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2801 1353. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000001540 -0.000001409 2 9 -0.000000385 0.000002582 0.000000297 3 9 0.000000579 0.000001389 -0.000000003 4 8 -0.000001122 0.000002174 0.000003502 5 1 0.000000114 0.000000731 -0.000003594 6 7 -0.000001403 0.000000942 0.000002802 7 7 -0.000001038 0.000000897 0.000000615 8 7 0.000003480 -0.000001078 0.000002164 9 7 -0.000000762 -0.000000269 0.000001120 10 7 0.000000019 -0.000003881 0.000000464 11 6 0.000002506 0.000005288 -0.000003253 12 6 -0.000001460 0.000003158 -0.000002714 13 6 -0.000001329 0.000001001 -0.000001292 14 6 0.000003268 0.000000703 0.000001123 15 6 -0.000004251 0.000002661 -0.000001960 16 6 0.000000478 -0.000000378 -0.000001017 17 6 0.000002444 0.000002789 0.000001270 18 6 0.000000167 0.000000914 -0.000000856 19 6 -0.000000064 0.000004346 0.000003955 20 6 0.000001417 -0.000003177 0.000002740 21 6 0.000000572 -0.000000363 -0.000000247 22 6 -0.000000949 -0.000002939 -0.000000535 23 6 -0.000001694 -0.000000883 -0.000001950 24 6 0.000001804 0.000000037 -0.000000997 25 6 -0.000000269 -0.000002071 -0.000001169 26 6 -0.000000951 -0.000000843 0.000001606 27 6 -0.000000064 -0.000004498 -0.000003141 28 6 0.000000107 -0.000000125 0.000001925 29 6 -0.000000410 -0.000003930 0.000000138 30 6 0.000000088 -0.000000567 0.000000687 31 6 -0.000000496 -0.000003009 0.000000147 32 1 -0.000000141 0.000002347 -0.000000430 33 1 0.000001287 0.000000924 0.000000497 34 1 -0.000000328 0.000001595 -0.000000616 35 1 0.000000131 0.000001392 0.000000258 36 1 -0.000000107 -0.000000068 0.000000553 37 1 -0.000000134 -0.000001205 -0.000001563 38 1 -0.000000777 -0.000001952 -0.000001217 39 1 -0.000000743 -0.000002469 -0.000000288 40 1 0.000000150 -0.000002182 0.000001369 41 1 0.000000045 -0.000001845 0.000000864 42 1 0.000000679 0.000000384 0.000000497 43 1 -0.000000563 -0.000000059 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 RMS 0.000001783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002673 RMS 0.000000658 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.64D-09 DEPred=-1.90D-09 R= 8.66D-01 Trust test= 8.66D-01 RLast= 2.65D-03 DXMaxT set to 3.37D-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 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00093 0.00227 0.00248 0.00938 Eigenvalues --- 0.01157 0.01382 0.01488 0.01540 0.01727 Eigenvalues --- 0.01806 0.01864 0.01920 0.02029 0.02076 Eigenvalues --- 0.02099 0.02145 0.02150 0.02171 0.02183 Eigenvalues --- 0.02205 0.02206 0.02215 0.02242 0.02374 Eigenvalues --- 0.02402 0.02513 0.02539 0.02575 0.02664 Eigenvalues --- 0.02999 0.03267 0.04197 0.04944 0.05732 Eigenvalues --- 0.05787 0.05857 0.06575 0.06816 0.07169 Eigenvalues --- 0.08394 0.08563 0.09224 0.09702 0.12370 Eigenvalues --- 0.12986 0.14553 0.15701 0.15848 0.15971 Eigenvalues --- 0.15994 0.16006 0.16014 0.16091 0.16234 Eigenvalues --- 0.16422 0.16671 0.17912 0.19636 0.21108 Eigenvalues --- 0.21983 0.22188 0.22665 0.22946 0.23836 Eigenvalues --- 0.24012 0.24188 0.24611 0.24700 0.25020 Eigenvalues --- 0.25178 0.26076 0.26275 0.27959 0.28163 Eigenvalues --- 0.29764 0.30263 0.31342 0.31960 0.32798 Eigenvalues --- 0.33375 0.33851 0.34326 0.34793 0.34978 Eigenvalues --- 0.35063 0.35144 0.35306 0.35352 0.35431 Eigenvalues --- 0.35462 0.35567 0.35624 0.35863 0.35947 Eigenvalues --- 0.36175 0.36891 0.37858 0.40137 0.42138 Eigenvalues --- 0.42517 0.43307 0.45359 0.45797 0.46508 Eigenvalues --- 0.46731 0.47764 0.48269 0.49201 0.50463 Eigenvalues --- 0.50891 0.51888 0.52104 0.52986 0.53650 Eigenvalues --- 0.55064 0.55967 0.56958 0.58624 0.61704 Eigenvalues --- 0.64467 0.67506 1.29926 Eigenvalue 1 is 5.48D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50656 0.50330 0.47719 0.47392 0.06145 D83 D92 D4 D75 D99 1 0.06057 0.05820 -0.05066 0.04473 -0.04444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.86593754D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25566 -0.25285 -0.00281 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024247 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 3.29506 -0.00000 -0.00000 -0.00001 -0.00001 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00001 0.00001 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00001 1.84803 R6 2.60621 -0.00000 0.00000 -0.00001 -0.00001 2.60621 R7 2.56114 -0.00000 -0.00000 -0.00000 -0.00001 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53393 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60391 -0.00000 -0.00000 -0.00000 -0.00001 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95049 0.00000 0.00001 0.00002 0.00003 2.95052 R22 2.77718 -0.00000 0.00000 -0.00001 -0.00001 2.77717 R23 2.79926 -0.00000 -0.00000 -0.00001 -0.00001 2.79925 R24 2.78104 -0.00000 0.00000 -0.00002 -0.00002 2.78102 R25 2.98092 -0.00000 -0.00001 0.00002 0.00001 2.98093 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00001 -0.00001 2.74540 R29 2.54413 -0.00000 -0.00000 0.00001 0.00001 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51887 0.00000 -0.00000 0.00001 0.00001 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58567 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61839 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R42 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71727 -0.00000 0.00000 -0.00000 0.00000 2.71727 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 2.04721 -0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87037 -0.00000 -0.00000 0.00000 -0.00000 1.87037 A3 1.79479 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09744 -0.00000 0.00000 -0.00000 0.00000 2.09744 A7 2.27348 0.00000 -0.00000 -0.00000 -0.00000 2.27348 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14196 0.00000 0.00000 0.00000 0.00001 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00001 -0.00001 1.92394 A16 1.88830 -0.00000 -0.00000 0.00000 0.00000 1.88830 A17 1.90420 0.00000 0.00000 0.00000 0.00000 1.90420 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91031 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00555 -0.00000 -0.00000 -0.00000 -0.00001 2.00554 A23 2.00213 -0.00000 -0.00000 -0.00001 -0.00001 2.00212 A24 2.11720 0.00000 0.00001 -0.00001 -0.00000 2.11720 A25 2.10870 0.00000 0.00001 0.00001 0.00002 2.10872 A26 2.03163 0.00000 -0.00000 0.00000 -0.00000 2.03163 A27 2.14726 -0.00000 -0.00001 0.00001 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00001 0.00001 1.94779 A29 2.07653 0.00000 0.00001 -0.00000 0.00001 2.07654 A30 2.10670 -0.00000 -0.00000 -0.00001 -0.00001 2.10669 A31 2.10006 -0.00000 0.00000 -0.00001 -0.00001 2.10005 A32 2.08542 0.00000 0.00000 0.00001 0.00001 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00001 2.10957 A35 2.07426 -0.00000 0.00000 -0.00001 -0.00001 2.07425 A36 2.08182 0.00000 0.00000 0.00001 0.00002 2.08184 A37 2.01817 -0.00000 -0.00000 0.00002 0.00002 2.01818 A38 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00001 2.18066 A40 2.15242 -0.00000 0.00000 -0.00003 -0.00003 2.15239 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12858 -0.00000 0.00000 -0.00002 -0.00001 2.12857 A43 2.08573 0.00000 -0.00000 0.00002 0.00002 2.08575 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03201 0.00000 -0.00000 0.00001 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00002 -0.00002 2.12834 A47 1.93500 0.00000 -0.00000 -0.00001 -0.00001 1.93499 A48 1.94957 0.00000 0.00000 0.00001 0.00001 1.94958 A49 1.99276 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19242 A51 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09793 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00001 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 -0.00000 0.00000 0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A76 3.14173 -0.00000 -0.00001 -0.00000 -0.00001 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13807 0.00000 -0.00000 0.00000 0.00000 3.13807 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13786 0.00000 -0.00003 0.00001 -0.00002 3.13784 D5 -0.89815 -0.00000 -0.00002 0.00001 -0.00001 -0.89816 D6 1.64376 0.00000 -0.00002 -0.00001 -0.00003 1.64373 D7 2.86325 -0.00000 -0.00002 -0.00001 -0.00004 2.86321 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00546 -0.00000 0.00000 0.00000 0.00000 0.00546 D11 -3.13146 -0.00000 -0.00000 -0.00001 -0.00001 -3.13147 D12 -0.00134 0.00000 0.00000 0.00001 0.00001 -0.00133 D13 3.13368 -0.00000 -0.00001 -0.00004 -0.00005 3.13363 D14 0.00508 -0.00000 -0.00000 -0.00001 -0.00001 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00001 -3.13624 D16 -0.00277 -0.00000 -0.00000 -0.00001 -0.00001 -0.00278 D17 3.13438 0.00000 0.00000 0.00000 0.00001 3.13439 D18 -3.13692 0.00000 0.00001 0.00005 0.00006 -3.13685 D19 0.00024 0.00000 0.00002 0.00006 0.00008 0.00032 D20 -0.82758 0.00000 0.00001 0.00001 0.00003 -0.82755 D21 -2.98098 0.00000 0.00001 0.00001 0.00002 -2.98096 D22 1.22528 0.00000 0.00001 0.00001 0.00002 1.22530 D23 2.30589 -0.00000 -0.00000 -0.00005 -0.00005 2.30584 D24 0.15249 -0.00000 -0.00001 -0.00005 -0.00005 0.15243 D25 -1.92443 -0.00000 -0.00001 -0.00005 -0.00006 -1.92449 D26 -0.00644 0.00000 0.00000 0.00000 0.00001 -0.00643 D27 -3.13645 -0.00000 0.00000 -0.00000 0.00000 -3.13645 D28 -0.00038 -0.00000 -0.00001 -0.00001 -0.00001 -0.00039 D29 -3.13971 0.00000 0.00001 0.00001 0.00003 -3.13968 D30 1.20836 0.00000 0.00001 0.00000 0.00001 1.20838 D31 -1.29084 0.00000 0.00001 0.00002 0.00004 -1.29081 D32 -2.59491 -0.00000 0.00001 0.00002 0.00003 -2.59488 D33 -2.96571 0.00000 0.00001 0.00000 0.00001 -2.96570 D34 0.81827 0.00000 0.00001 0.00002 0.00004 0.81830 D35 -0.48580 -0.00000 0.00001 0.00002 0.00003 -0.48577 D36 -0.86352 0.00000 0.00001 0.00001 0.00002 -0.86350 D37 2.92046 0.00000 0.00001 0.00002 0.00004 2.92050 D38 1.61639 -0.00000 0.00001 0.00002 0.00003 1.61642 D39 -0.03981 -0.00000 -0.00002 0.00000 -0.00002 -0.03982 D40 -2.55988 -0.00000 0.00000 -0.00003 -0.00002 -2.55991 D41 2.45059 -0.00000 -0.00002 -0.00001 -0.00003 2.45056 D42 -0.06949 -0.00000 -0.00000 -0.00004 -0.00004 -0.06953 D43 0.07447 0.00000 0.00001 -0.00002 -0.00001 0.07447 D44 2.66973 0.00000 0.00001 0.00001 0.00002 2.66974 D45 -2.39752 -0.00000 0.00001 -0.00003 -0.00002 -2.39755 D46 0.19773 -0.00000 0.00001 -0.00001 -0.00000 0.19773 D47 -2.86869 -0.00000 0.00003 -0.00000 0.00003 -2.86866 D48 0.28796 -0.00000 0.00003 0.00001 0.00004 0.28800 D49 -0.27985 0.00000 0.00001 0.00002 0.00003 -0.27982 D50 2.87679 0.00000 0.00001 0.00003 0.00004 2.87683 D51 2.30128 0.00000 0.00003 0.00001 0.00004 2.30132 D52 -0.82527 0.00000 0.00003 0.00002 0.00005 -0.82522 D53 0.05976 0.00000 -0.00004 0.00001 -0.00002 0.05974 D54 3.06508 0.00000 -0.00003 0.00003 -0.00001 3.06507 D55 -2.48634 0.00000 -0.00002 -0.00001 -0.00003 -2.48637 D56 0.51897 0.00000 -0.00001 0.00000 -0.00001 0.51896 D57 1.22671 -0.00000 -0.00004 -0.00000 -0.00004 1.22667 D58 -2.05116 -0.00000 -0.00004 0.00001 -0.00003 -2.05118 D59 -0.20717 0.00000 -0.00001 -0.00001 -0.00002 -0.20719 D60 -2.55909 0.00000 -0.00001 0.00001 -0.00000 -2.55909 D61 2.32202 0.00000 0.00001 -0.00002 -0.00000 2.32201 D62 -0.02990 0.00000 0.00001 0.00000 0.00001 -0.02989 D63 3.13370 0.00000 -0.00000 0.00001 0.00001 3.13371 D64 -0.21029 -0.00000 -0.00001 0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00001 -0.00001 2.91614 D67 -2.83428 -0.00000 -0.00000 -0.00005 -0.00005 -2.83433 D68 0.50662 -0.00000 -0.00000 -0.00007 -0.00007 0.50655 D69 0.50560 -0.00000 -0.00000 -0.00004 -0.00004 0.50555 D70 -2.43669 -0.00000 0.00000 -0.00006 -0.00006 -2.43675 D71 -0.26989 0.00000 0.00000 0.00007 0.00007 -0.26983 D72 2.65744 0.00000 -0.00000 0.00009 0.00009 2.65752 D73 2.74813 -0.00000 0.00001 -0.00003 -0.00002 2.74811 D74 -0.25167 -0.00000 0.00001 -0.00005 -0.00004 -0.25171 D75 -0.11246 -0.00000 0.00000 0.00008 0.00008 -0.11237 D76 3.01614 -0.00000 0.00000 0.00008 0.00009 3.01623 D77 1.20746 0.00000 0.00001 0.00008 0.00009 1.20755 D78 -1.94713 0.00000 0.00001 0.00008 0.00009 -1.94704 D79 -2.72956 -0.00000 0.00001 0.00006 0.00006 -2.72950 D80 0.39903 0.00000 0.00001 0.00006 0.00007 0.39910 D81 0.00697 0.00000 0.00001 0.00000 0.00001 0.00698 D82 -3.13709 -0.00000 -0.00002 -0.00002 -0.00003 -3.13712 D83 -3.13993 -0.00000 0.00004 -0.00001 0.00003 -3.13989 D84 -0.00079 -0.00000 0.00002 -0.00003 -0.00001 -0.00080 D85 -3.11807 -0.00000 0.00031 -0.00002 0.00029 -3.11778 D86 0.02451 -0.00000 0.00031 -0.00001 0.00030 0.02482 D87 0.02608 0.00000 0.00033 0.00000 0.00034 0.02642 D88 -3.11452 0.00000 0.00034 0.00001 0.00035 -3.11417 D89 -3.13903 0.00000 0.00002 0.00001 0.00003 -3.13900 D90 0.00427 0.00000 0.00004 0.00000 0.00005 0.00431 D91 0.00158 0.00000 0.00002 0.00000 0.00002 0.00160 D92 -3.13831 -0.00000 0.00004 -0.00000 0.00003 -3.13828 D93 3.13946 -0.00000 -0.00002 -0.00001 -0.00003 3.13944 D94 -0.00161 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D95 -0.00116 -0.00000 -0.00001 -0.00000 -0.00002 -0.00117 D96 3.14095 -0.00000 -0.00001 -0.00000 -0.00001 3.14094 D97 -0.00086 -0.00000 -0.00001 -0.00000 -0.00001 -0.00087 D98 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00003 0.00000 -0.00002 3.13904 D100 -0.00166 0.00000 -0.00002 0.00000 -0.00002 -0.00167 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00001 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00001 0.00000 -0.00001 3.14041 D104 -0.00055 -0.00000 -0.00001 0.00000 -0.00001 -0.00056 D105 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14145 D107 -3.14150 0.00000 0.00000 0.00000 0.00001 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00001 0.00000 0.00001 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001324 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-6.561900D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663007 5.297756 7.303348 2 9 0 -1.115633 7.886610 3.840109 3 9 0 3.872015 9.625065 3.880129 4 8 0 3.127716 5.625943 4.908603 5 1 0 3.270753 5.387754 3.970963 6 7 0 5.252029 7.466586 0.949432 7 7 0 4.356552 6.059065 2.460561 8 7 0 4.951589 7.099715 3.082235 9 7 0 2.052737 7.546091 8.478883 10 7 0 -0.382092 9.415014 15.449647 11 6 0 4.559629 6.325134 1.182852 12 6 0 5.477107 7.928002 2.168021 13 6 0 4.940474 7.187466 4.534505 14 6 0 3.542879 6.931821 5.064702 15 6 0 2.414224 8.001731 4.925984 16 6 0 1.062427 7.494157 4.595441 17 6 0 0.109860 8.336070 4.151288 18 6 0 0.327302 9.769294 4.247338 19 6 0 1.611957 10.168387 4.193420 20 6 0 2.643452 9.340771 4.360128 21 6 0 3.073989 7.582571 6.296140 22 6 0 2.299847 6.919740 7.366366 23 6 0 1.022910 5.519356 8.877816 24 6 0 1.327138 6.765987 9.352738 25 6 0 0.954281 7.320353 10.668107 26 6 0 0.241426 6.558178 11.603558 27 6 0 -0.105204 7.091962 12.834321 28 6 0 0.262207 8.406759 13.145881 29 6 0 0.975145 9.178563 12.222167 30 6 0 1.316239 8.633989 10.993158 31 6 0 -0.094778 8.965194 14.421934 32 1 0 4.195409 5.673848 0.401609 33 1 0 5.998827 8.835941 2.433849 34 1 0 0.841106 6.442210 4.727000 35 1 0 -0.509706 10.400008 4.541762 36 1 0 3.695463 8.382308 6.686694 37 1 0 0.469922 4.725121 9.357409 38 1 0 -0.046857 5.538023 11.375247 39 1 0 -0.656648 6.498639 13.554805 40 1 0 1.256618 10.195902 12.469840 41 1 0 1.867797 9.222394 10.269845 42 1 0 5.320339 8.165598 4.818297 43 1 0 5.591543 6.410925 4.944865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139749 0.000000 3 F 5.943378 5.282088 0.000000 4 O 2.826285 4.925272 4.195797 0.000000 5 H 3.701045 5.049929 4.280721 0.977937 0.000000 6 N 7.612960 7.005680 3.892616 4.855482 4.168531 7 N 5.593511 5.931937 3.868631 2.773182 1.977608 8 N 5.646205 6.164800 2.859984 2.972228 2.558488 9 N 2.566862 5.627854 5.364740 4.193977 5.144251 10 N 9.353953 11.732667 12.328637 11.738374 12.701270 11 C 6.848824 6.458159 4.317136 4.052217 3.211456 12 C 6.916440 6.801604 2.896145 4.281344 3.817259 13 C 4.688207 6.135749 2.740748 2.421651 2.518831 14 C 3.348974 4.910497 2.960592 1.379146 1.911664 15 C 3.677998 3.694897 2.419540 2.480674 2.911801 16 C 3.538026 2.338480 3.598086 2.802447 3.115062 17 C 4.645331 1.341894 3.986081 4.126229 4.326237 18 C 5.578347 2.406740 3.566599 5.044496 5.285657 19 C 5.779040 3.573665 2.345466 4.841777 5.065130 20 C 5.096056 4.063955 1.349291 3.786197 4.021356 21 C 2.868051 4.865949 3.262780 2.399279 3.203495 22 C 1.743665 5.003481 4.684479 2.898254 3.849467 23 C 1.713996 5.962864 7.067610 4.494021 5.398826 24 C 2.543326 6.132863 6.678336 4.928704 5.885632 25 C 3.989335 7.157286 7.739606 6.384883 7.345251 26 C 4.701208 7.992338 9.068534 7.349976 8.294770 27 C 6.077615 9.085608 10.119903 8.684353 9.636416 28 C 6.764859 9.421591 10.018439 9.154060 10.116563 29 C 6.303062 8.734952 8.841991 8.410879 9.366024 30 C 4.986521 7.592015 7.622952 7.025069 7.979310 31 C 8.198425 10.685528 11.282753 10.584826 11.547626 32 H 7.361285 6.702743 5.274164 4.631982 3.698261 33 H 7.418228 7.313982 2.690311 4.967069 4.657800 34 H 2.936471 2.588762 4.475954 2.434719 2.754388 35 H 6.195160 2.678924 4.498641 6.013078 6.303996 36 H 3.745077 5.612077 3.074479 3.328888 4.064840 37 H 2.443467 6.553594 8.098412 5.259965 6.107171 38 H 4.422864 7.964700 9.393522 7.204383 8.114957 39 H 6.775222 9.824075 11.130259 9.478387 10.416744 40 H 7.130892 9.242979 8.997182 9.030938 9.970252 41 H 4.923904 7.212953 6.708763 6.577597 7.506575 42 H 5.270301 6.515860 2.260055 3.356427 3.554602 43 H 4.715399 6.955885 3.797517 2.586109 2.716879 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184881 1.350371 0.000000 9 N 8.181346 6.613547 6.142182 0.000000 10 N 15.677880 14.227912 13.666076 7.616615 0.000000 11 C 1.355292 1.320823 2.088364 7.810717 15.411340 12 C 1.322318 2.198670 1.340901 7.190212 14.592567 13 C 3.609394 2.432179 1.454961 4.901607 12.346336 14 C 4.488052 2.864492 2.437792 3.775511 11.376235 15 C 4.914517 3.691192 3.263628 3.600191 10.980175 16 C 5.553999 4.179529 4.191773 4.008058 11.117109 17 C 6.119623 5.106634 5.110166 4.809045 11.360416 18 C 6.358583 5.761356 5.465176 5.081902 11.230338 19 C 5.574344 5.236614 4.669542 5.043403 11.456284 20 C 4.685093 4.160849 3.461624 4.531442 11.495080 21 C 5.774478 4.321771 3.753361 2.410114 9.954347 22 C 7.084594 5.388666 5.041618 1.300412 8.874605 23 C 9.194370 7.251594 7.177801 2.308104 7.767827 24 C 9.301138 7.561693 7.250327 1.377926 6.863753 25 C 10.627543 8.973856 8.577447 2.459728 5.388564 26 C 11.808545 10.038813 9.751504 3.744384 4.831427 27 C 13.041889 11.339711 10.985190 4.881883 3.509013 28 C 13.211192 11.681240 11.179250 5.072240 2.595966 29 C 12.177732 10.791391 10.181948 4.223546 3.509221 30 C 10.850332 9.416950 8.840389 2.836817 4.832662 31 C 14.571976 13.089475 12.551279 6.476537 1.158051 32 H 2.151852 2.100868 3.129004 8.563801 16.167662 33 H 2.153214 3.226270 2.128753 7.333333 14.507324 34 H 5.897085 4.200227 4.475896 4.094292 11.194147 35 H 7.396444 6.845119 6.545831 5.496533 10.953011 36 H 6.014784 4.867720 4.026788 2.570943 9.720199 37 H 10.053769 8.028189 8.068572 3.351862 7.735398 38 H 11.853066 9.956562 9.808027 4.102384 5.634197 39 H 13.955100 12.182268 11.894887 5.848325 3.488703 40 H 12.495290 11.265375 10.553024 4.856238 3.489184 41 H 10.070054 8.785526 8.104152 2.460029 5.650615 42 H 3.932099 3.305342 2.070264 4.945796 12.128659 43 H 4.146465 2.796564 2.086471 5.128453 12.452282 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481700 2.537048 0.000000 14 C 4.058399 3.622758 1.516488 0.000000 15 C 4.628690 4.122262 2.682951 1.561350 0.000000 16 C 5.024221 5.056678 3.890633 2.586324 1.481298 17 C 5.714536 5.736481 4.980058 3.819930 2.453982 18 C 6.258266 5.851017 5.294304 4.365693 2.817815 19 C 5.702883 4.905196 4.481211 3.868198 2.423773 20 C 4.781306 3.851084 3.153322 2.666165 1.471654 21 C 5.471196 4.789120 2.596774 1.469617 1.577439 22 C 6.610296 6.175303 3.881241 2.615900 2.671938 23 C 8.507064 8.406117 6.082290 4.783842 4.869797 24 C 8.797181 8.378108 6.037319 4.829521 4.722815 25 C 10.196031 9.647624 7.316315 6.184654 5.963865 26 C 11.282388 10.877413 8.511672 7.334564 7.169023 27 C 12.573998 12.067772 9.713647 8.584937 8.349671 28 C 12.880801 12.162968 9.875659 8.845547 8.506582 29 C 11.952282 11.086812 8.876285 7.929086 7.529287 30 C 10.587374 9.782345 7.545973 6.557583 6.198058 31 C 14.279591 13.501113 11.237230 10.243288 9.868963 32 H 1.080357 3.137543 4.463966 4.873677 5.390884 33 H 3.152846 1.080374 2.872340 4.071700 4.444775 34 H 5.138298 5.499860 4.171005 2.766467 2.224051 35 H 7.320180 6.898362 6.326527 5.359593 3.801148 36 H 5.938942 4.878428 2.758554 2.181297 2.210546 37 H 9.279500 9.328325 7.022064 5.721881 5.844144 38 H 11.212679 10.999963 8.624957 7.392690 7.329378 39 H 13.427765 13.012489 10.638048 9.481852 9.281492 40 H 12.380986 11.361486 9.251542 8.409357 7.941298 41 H 9.910274 8.963377 6.817361 5.928419 5.508671 42 H 4.145172 2.665519 1.087004 2.177679 2.912723 43 H 3.901916 3.166304 1.093299 2.117243 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416160 1.452803 0.000000 19 C 2.759549 2.369695 1.346299 0.000000 20 C 2.442334 2.733520 2.358157 1.332937 0.000000 21 C 2.635635 3.735534 4.064928 3.639425 2.650429 22 C 3.088557 4.139899 4.662535 4.592874 3.875168 23 C 4.715945 5.577420 6.323541 6.626012 6.135053 24 C 4.819977 5.567945 6.007049 6.186762 5.769606 25 C 6.076114 6.649335 6.900485 7.103901 6.835641 26 C 7.117850 7.662541 8.026992 8.355962 8.122796 27 C 8.330922 8.774344 9.005079 9.331571 9.188264 28 C 8.636157 8.996160 9.002489 9.223433 9.150527 29 C 7.811004 8.160735 8.022877 8.114558 8.038732 30 C 6.503416 6.953797 6.911802 6.976981 6.801332 31 C 10.003151 10.291931 10.215044 10.439498 10.434505 32 H 5.542322 6.151360 6.820891 6.422845 5.614693 33 H 5.553459 6.154625 6.027112 4.910818 3.901788 34 H 1.082997 2.110183 3.400523 3.842306 3.432886 35 H 3.304308 2.190016 1.088609 2.162509 3.331273 36 H 3.477791 4.391694 4.383914 3.707761 2.727323 37 H 5.540304 6.346046 7.181703 7.589478 7.141518 38 H 7.143020 7.748497 8.297635 8.704630 8.420840 39 H 9.176953 9.611962 9.914347 10.307723 10.174009 40 H 8.327262 8.600717 8.285842 8.284091 8.271758 41 H 5.986175 6.427492 6.240419 6.154942 5.961578 42 H 4.316285 5.255764 5.275249 4.260720 2.959168 43 H 4.669945 5.863855 6.283106 5.524517 4.197280 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614013 2.217088 1.368281 0.000000 25 C 4.865800 3.587831 2.540362 1.475309 0.000000 26 C 6.102579 4.724575 3.019857 2.507616 1.401478 27 C 7.286685 5.975990 4.404504 3.778794 2.422221 28 C 7.450124 6.306028 5.208852 4.267802 2.792599 29 C 6.486149 5.516876 4.957495 3.765374 2.422495 30 C 5.124172 4.130346 3.776460 2.486067 1.400825 31 C 8.830699 7.726522 6.622708 5.705708 4.230514 32 H 6.296532 7.324838 9.051780 9.462688 10.891137 33 H 5.004289 6.456316 8.791144 8.601188 9.774838 34 H 2.957768 3.053230 4.256053 4.662458 6.006720 35 H 4.884533 5.290013 6.706045 6.302825 7.011393 36 H 1.085515 2.132793 4.487767 3.915259 4.949088 37 H 4.931283 3.482704 1.080099 2.213588 2.947501 38 H 6.302157 4.846368 2.716967 2.736110 2.163106 39 H 8.232908 6.871314 5.064991 4.654486 3.406366 40 H 6.945999 6.153618 5.901469 4.635258 3.406822 41 H 4.464779 3.730828 4.045253 2.677188 2.147297 42 H 2.751369 4.143452 6.476897 6.202075 7.348277 43 H 3.088168 4.117988 6.093883 6.143336 7.422046 26 27 28 29 30 26 C 0.000000 27 C 1.385589 0.000000 28 C 2.407580 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721559 2.455529 1.437915 2.455451 3.722522 32 H 11.912165 13.231729 13.614527 12.742791 11.368068 33 H 11.064331 12.184847 12.158973 11.007540 9.758545 34 H 6.903630 8.188182 8.664417 7.980170 6.655402 35 H 8.074207 8.937188 8.865650 7.917407 6.933499 36 H 6.279599 7.341892 7.314980 6.218971 4.926427 37 H 2.908177 4.245188 5.286787 5.319326 4.321015 38 H 1.084413 2.132376 3.385308 3.874958 3.404266 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874018 3.393340 2.147162 1.083337 42 H 8.626640 9.738884 9.746358 8.644310 7.374355 43 H 8.543045 9.755012 9.982076 9.051523 7.733181 31 32 33 34 35 31 C 0.000000 32 H 15.026915 0.000000 33 H 13.448528 4.169070 0.000000 34 H 10.061464 5.527273 6.131116 0.000000 35 H 9.992430 7.849558 7.017878 4.186068 0.000000 36 H 8.633633 6.862070 4.857774 3.968846 5.133741 37 H 6.629217 9.746061 9.767462 4.952460 7.506962 38 H 4.585859 11.765883 11.286061 6.767955 8.399384 39 H 2.674230 14.043835 13.169434 8.954138 9.822281 40 H 2.674245 13.218460 11.182986 8.614779 8.125022 41 H 4.599749 10.742070 8.866657 6.285432 6.312704 42 H 11.054080 5.194365 2.568132 4.800202 6.249679 43 H 11.343429 4.809745 3.514510 4.755534 7.300720 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639085 2.235965 0.000000 39 H 8.346258 4.693896 2.458679 0.000000 40 H 6.533136 6.343151 4.959135 4.302033 0.000000 41 H 4.109146 4.797089 4.296790 4.958087 2.482183 42 H 2.485577 7.481107 8.871558 10.715862 8.898431 43 H 3.242752 6.967316 8.596705 10.638546 9.473272 41 42 43 41 H 0.000000 42 H 6.538826 0.000000 43 H 7.079976 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276470 0.0637336 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3708991795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000099 0.000126 -0.000078 Rot= 1.000000 -0.000003 0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3300 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001160 0.000000259 -0.000000711 2 9 0.000001186 0.000002905 0.000000125 3 9 0.000001254 0.000001696 0.000000684 4 8 -0.000000721 0.000000243 -0.000000761 5 1 -0.000000142 0.000001219 -0.000001028 6 7 0.000000295 0.000002451 0.000001164 7 7 -0.000000097 0.000001126 -0.000001079 8 7 0.000002105 0.000001274 0.000001993 9 7 0.000000453 -0.000000706 -0.000000183 10 7 -0.000000111 -0.000003274 0.000000992 11 6 0.000000518 0.000002661 -0.000001012 12 6 -0.000000843 0.000001990 -0.000002438 13 6 0.000000242 0.000000438 -0.000001119 14 6 0.000000474 0.000002658 0.000001120 15 6 -0.000000812 -0.000000771 -0.000000950 16 6 0.000000170 0.000001620 -0.000000496 17 6 -0.000000835 0.000000009 0.000000423 18 6 0.000001135 0.000003115 0.000000662 19 6 0.000000797 0.000001469 0.000002030 20 6 -0.000000415 0.000000049 0.000001587 21 6 0.000000683 0.000000936 -0.000000061 22 6 -0.000000042 -0.000000603 -0.000000411 23 6 -0.000000391 -0.000001196 -0.000001464 24 6 -0.000000733 -0.000000948 -0.000000122 25 6 -0.000000466 -0.000002201 -0.000000763 26 6 -0.000000760 -0.000001719 -0.000000029 27 6 -0.000000603 -0.000003595 -0.000001244 28 6 -0.000000028 -0.000001144 0.000001135 29 6 0.000000234 -0.000002576 -0.000000087 30 6 0.000000181 -0.000000495 0.000001099 31 6 -0.000000414 -0.000003974 -0.000000160 32 1 -0.000000007 0.000002565 -0.000000546 33 1 0.000000810 0.000000977 0.000001015 34 1 -0.000000050 0.000001358 -0.000000652 35 1 0.000000196 0.000001235 0.000000868 36 1 -0.000000191 -0.000000211 0.000000726 37 1 -0.000000458 -0.000000868 -0.000001363 38 1 -0.000000665 -0.000001652 -0.000000951 39 1 -0.000000646 -0.000002544 -0.000000540 40 1 0.000000116 -0.000002390 0.000001250 41 1 -0.000000046 -0.000001711 0.000000920 42 1 0.000000516 0.000000162 0.000000730 43 1 -0.000000728 0.000000163 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003974 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001397 RMS 0.000000344 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -7.47D-10 DEPred=-6.56D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.39D-04 DXMaxT set to 3.37D-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 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00118 0.00150 0.00277 0.00944 Eigenvalues --- 0.01103 0.01315 0.01487 0.01545 0.01731 Eigenvalues --- 0.01807 0.01865 0.01944 0.02027 0.02075 Eigenvalues --- 0.02099 0.02145 0.02151 0.02173 0.02185 Eigenvalues --- 0.02200 0.02205 0.02213 0.02259 0.02340 Eigenvalues --- 0.02416 0.02513 0.02542 0.02577 0.02648 Eigenvalues --- 0.02955 0.03271 0.04195 0.05010 0.05701 Eigenvalues --- 0.05786 0.05854 0.06580 0.06779 0.07182 Eigenvalues --- 0.08449 0.08587 0.09227 0.09779 0.12531 Eigenvalues --- 0.13162 0.14676 0.15522 0.15838 0.15970 Eigenvalues --- 0.15999 0.16007 0.16017 0.16097 0.16255 Eigenvalues --- 0.16375 0.16666 0.17850 0.19522 0.21185 Eigenvalues --- 0.21954 0.22180 0.22731 0.22854 0.23853 Eigenvalues --- 0.23976 0.24079 0.24616 0.24700 0.25027 Eigenvalues --- 0.25353 0.26086 0.26131 0.27982 0.28236 Eigenvalues --- 0.29966 0.30394 0.31135 0.32035 0.32722 Eigenvalues --- 0.33372 0.34140 0.34401 0.34932 0.34984 Eigenvalues --- 0.35091 0.35177 0.35312 0.35361 0.35433 Eigenvalues --- 0.35470 0.35568 0.35623 0.35856 0.35947 Eigenvalues --- 0.36225 0.36950 0.38384 0.40113 0.42034 Eigenvalues --- 0.42512 0.43157 0.45544 0.45794 0.46460 Eigenvalues --- 0.46716 0.47913 0.48274 0.49346 0.50534 Eigenvalues --- 0.50720 0.51822 0.51905 0.52178 0.53732 Eigenvalues --- 0.55189 0.55922 0.57093 0.58519 0.61323 Eigenvalues --- 0.64428 0.67703 1.30024 Eigenvalue 1 is 4.79D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50541 0.50342 0.47722 0.47522 0.06143 D90 D92 D4 D99 D57 1 0.06081 0.05883 -0.05100 -0.04544 0.03585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.13019193D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of 0.06396. Iteration 1 RMS(Cart)= 0.00042513 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00001 3.29504 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00001 0.00001 2.95053 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98093 -0.00000 0.00000 -0.00000 -0.00000 2.98093 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71727 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87037 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09744 -0.00000 0.00000 -0.00001 -0.00001 2.09743 A7 2.27348 0.00000 -0.00000 0.00001 0.00001 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88830 0.00000 0.00000 0.00000 0.00000 1.88830 A17 1.90420 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91031 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00554 -0.00000 -0.00000 -0.00001 -0.00001 2.00553 A23 2.00212 0.00000 -0.00000 -0.00001 -0.00001 2.00211 A24 2.11720 0.00000 -0.00000 0.00001 0.00001 2.11721 A25 2.10872 0.00000 0.00000 0.00001 0.00001 2.10873 A26 2.03163 0.00000 -0.00000 0.00000 0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 -0.00001 -0.00001 2.14725 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94779 A29 2.07654 0.00000 0.00000 0.00002 0.00003 2.07656 A30 2.10669 -0.00000 -0.00000 -0.00002 -0.00002 2.10667 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00001 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A35 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00001 0.00001 2.08185 A37 2.01818 -0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18066 0.00000 -0.00000 0.00001 0.00001 2.18067 A40 2.15239 0.00000 -0.00000 0.00000 0.00000 2.15239 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08575 0.00000 0.00000 -0.00000 0.00000 2.08575 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03201 A46 2.12834 -0.00000 -0.00000 0.00002 0.00002 2.12837 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94958 -0.00000 0.00000 -0.00001 -0.00001 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19242 0.00000 -0.00000 0.00001 0.00001 2.19243 A51 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00001 -0.00001 2.09903 A54 2.25193 -0.00000 0.00000 0.00001 0.00001 2.25194 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09232 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00878 -0.00000 -0.00000 0.00001 0.00001 0.00879 D2 3.13807 -0.00000 0.00000 0.00002 0.00002 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13784 0.00000 -0.00000 0.00007 0.00007 3.13791 D5 -0.89816 -0.00000 -0.00000 0.00005 0.00005 -0.89811 D6 1.64373 0.00000 -0.00000 0.00005 0.00005 1.64378 D7 2.86321 -0.00000 -0.00000 0.00004 0.00004 2.86325 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00546 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13147 -0.00000 -0.00000 -0.00001 -0.00001 -3.13148 D12 -0.00133 0.00000 0.00000 0.00001 0.00001 -0.00132 D13 3.13363 -0.00000 -0.00000 -0.00004 -0.00004 3.13359 D14 0.00507 -0.00000 -0.00000 -0.00001 -0.00001 0.00506 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00001 -3.13624 D16 -0.00278 -0.00000 -0.00000 -0.00001 -0.00001 -0.00279 D17 3.13439 0.00000 0.00000 0.00001 0.00001 3.13439 D18 -3.13685 0.00000 0.00000 0.00004 0.00005 -3.13681 D19 0.00032 0.00000 0.00001 0.00006 0.00006 0.00038 D20 -0.82755 0.00000 0.00000 -0.00008 -0.00008 -0.82763 D21 -2.98096 -0.00000 0.00000 -0.00009 -0.00008 -2.98104 D22 1.22530 -0.00000 0.00000 -0.00009 -0.00008 1.22522 D23 2.30584 -0.00000 -0.00000 -0.00014 -0.00014 2.30570 D24 0.15243 -0.00000 -0.00000 -0.00014 -0.00014 0.15229 D25 -1.92449 -0.00000 -0.00000 -0.00014 -0.00014 -1.92463 D26 -0.00643 0.00000 0.00000 -0.00001 -0.00001 -0.00644 D27 -3.13645 -0.00000 0.00000 -0.00003 -0.00003 -3.13647 D28 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00038 D29 -3.13968 0.00000 0.00000 -0.00002 -0.00002 -3.13971 D30 1.20838 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29081 -0.00000 0.00000 -0.00000 0.00000 -1.29081 D32 -2.59488 -0.00000 0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96570 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81830 0.00000 0.00000 0.00001 0.00001 0.81831 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92050 0.00000 0.00000 0.00000 0.00001 2.92050 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03982 -0.00000 -0.00000 -0.00004 -0.00004 -0.03986 D40 -2.55991 -0.00000 -0.00000 -0.00003 -0.00003 -2.55994 D41 2.45056 -0.00000 -0.00000 -0.00004 -0.00004 2.45051 D42 -0.06953 -0.00000 -0.00000 -0.00003 -0.00004 -0.06956 D43 0.07447 0.00000 -0.00000 0.00004 0.00004 0.07451 D44 2.66974 0.00000 0.00000 0.00001 0.00001 2.66975 D45 -2.39755 0.00000 -0.00000 0.00004 0.00004 -2.39751 D46 0.19773 0.00000 -0.00000 0.00001 0.00001 0.19774 D47 -2.86866 0.00000 0.00000 0.00001 0.00001 -2.86865 D48 0.28800 0.00000 0.00000 -0.00000 0.00000 0.28800 D49 -0.27982 0.00000 0.00000 -0.00000 0.00000 -0.27982 D50 2.87683 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30132 -0.00000 0.00000 -0.00000 0.00000 2.30132 D52 -0.82522 -0.00000 0.00000 -0.00001 -0.00001 -0.82522 D53 0.05974 0.00000 -0.00000 0.00000 -0.00000 0.05974 D54 3.06507 0.00000 -0.00000 0.00001 0.00001 3.06508 D55 -2.48637 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51896 0.00000 -0.00000 0.00001 0.00001 0.51898 D57 1.22667 -0.00000 -0.00000 -0.00001 -0.00001 1.22666 D58 -2.05118 0.00000 -0.00000 -0.00000 -0.00001 -2.05119 D59 -0.20719 -0.00000 -0.00000 -0.00000 -0.00000 -0.20719 D60 -2.55909 0.00000 -0.00000 -0.00001 -0.00001 -2.55910 D61 2.32201 -0.00000 -0.00000 0.00001 0.00001 2.32202 D62 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00001 0.00001 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00001 -0.00001 -2.83434 D68 0.50655 -0.00000 -0.00000 -0.00001 -0.00001 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00001 -0.00002 0.50554 D70 -2.43675 -0.00000 -0.00000 -0.00001 -0.00002 -2.43677 D71 -0.26983 0.00000 0.00000 0.00003 0.00003 -0.26980 D72 2.65752 0.00000 0.00001 0.00003 0.00003 2.65755 D73 2.74811 0.00000 -0.00000 -0.00002 -0.00002 2.74810 D74 -0.25171 -0.00000 -0.00000 -0.00002 -0.00003 -0.25174 D75 -0.11237 -0.00000 0.00001 -0.00021 -0.00020 -0.11258 D76 3.01623 -0.00000 0.00001 -0.00019 -0.00018 3.01604 D77 1.20755 -0.00000 0.00001 -0.00019 -0.00018 1.20736 D78 -1.94704 -0.00000 0.00001 -0.00017 -0.00017 -1.94720 D79 -2.72950 -0.00000 0.00000 -0.00018 -0.00018 -2.72968 D80 0.39910 -0.00000 0.00000 -0.00016 -0.00016 0.39894 D81 0.00698 -0.00000 0.00000 -0.00001 -0.00000 0.00697 D82 -3.13712 -0.00000 -0.00000 0.00003 0.00003 -3.13709 D83 -3.13989 -0.00000 0.00000 -0.00008 -0.00008 -3.13998 D84 -0.00080 -0.00000 -0.00000 -0.00004 -0.00005 -0.00085 D85 -3.11778 0.00000 0.00002 -0.00056 -0.00055 -3.11833 D86 0.02482 0.00000 0.00002 -0.00057 -0.00055 0.02426 D87 0.02642 -0.00000 0.00002 -0.00061 -0.00058 0.02583 D88 -3.11417 -0.00000 0.00002 -0.00061 -0.00059 -3.11476 D89 -3.13900 -0.00000 0.00000 -0.00004 -0.00004 -3.13903 D90 0.00431 0.00000 0.00000 -0.00007 -0.00007 0.00424 D91 0.00160 0.00000 0.00000 -0.00003 -0.00003 0.00157 D92 -3.13828 0.00000 0.00000 -0.00007 -0.00006 -3.13834 D93 3.13944 0.00000 -0.00000 0.00003 0.00003 3.13947 D94 -0.00164 0.00000 -0.00000 0.00002 0.00002 -0.00161 D95 -0.00117 -0.00000 -0.00000 0.00002 0.00002 -0.00115 D96 3.14094 -0.00000 -0.00000 0.00002 0.00002 3.14095 D97 -0.00087 -0.00000 -0.00000 0.00001 0.00001 -0.00085 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13904 -0.00000 -0.00000 0.00005 0.00005 3.13908 D100 -0.00167 -0.00000 -0.00000 0.00003 0.00003 -0.00164 D101 -0.00030 0.00000 -0.00000 0.00001 0.00001 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14041 -0.00000 -0.00000 0.00002 0.00002 3.14043 D104 -0.00056 -0.00000 -0.00000 0.00002 0.00001 -0.00054 D105 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D106 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00001 0.00001 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002383 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-3.855148D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662861 5.297871 7.303307 2 9 0 -1.115658 7.886175 3.839728 3 9 0 3.871797 9.625149 3.880077 4 8 0 3.127831 5.625999 4.908701 5 1 0 3.270980 5.387744 3.971095 6 7 0 5.252062 7.466634 0.949513 7 7 0 4.356843 6.059020 2.460708 8 7 0 4.951665 7.099824 3.082334 9 7 0 2.052657 7.546168 8.478885 10 7 0 -0.381658 9.414870 15.449886 11 6 0 4.559890 6.325057 1.182986 12 6 0 5.477026 7.928167 2.168078 13 6 0 4.940459 7.187674 4.534597 14 6 0 3.542861 6.931926 5.064738 15 6 0 2.414095 8.001710 4.925890 16 6 0 1.062379 7.493980 4.595261 17 6 0 0.109762 8.335776 4.150992 18 6 0 0.327042 9.769029 4.246990 19 6 0 1.611661 10.168252 4.193176 20 6 0 2.643227 9.340748 4.359993 21 6 0 3.073826 7.582701 6.296108 22 6 0 2.299724 6.919841 7.366344 23 6 0 1.022803 5.519443 8.877795 24 6 0 1.327061 6.766059 9.352738 25 6 0 0.954277 7.320392 10.668141 26 6 0 0.240865 6.558430 11.603342 27 6 0 -0.105652 7.092166 12.834156 28 6 0 0.262422 8.406708 13.146018 29 6 0 0.975899 9.178305 12.222547 30 6 0 1.316879 8.633777 10.993487 31 6 0 -0.094444 8.965092 14.422126 32 1 0 4.195815 5.673650 0.401776 33 1 0 5.998566 8.836221 2.433861 34 1 0 0.841154 6.442015 4.726840 35 1 0 -0.510064 10.399667 4.541299 36 1 0 3.695190 8.382530 6.686649 37 1 0 0.469871 4.725178 9.357402 38 1 0 -0.047976 5.538488 11.374783 39 1 0 -0.657529 6.499010 13.554445 40 1 0 1.257879 10.195447 12.470452 41 1 0 1.868855 9.222023 10.270363 42 1 0 5.320216 8.165860 4.818347 43 1 0 5.591580 6.411223 4.945043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139637 0.000000 3 F 5.943336 5.282080 0.000000 4 O 2.826295 4.925271 4.195802 0.000000 5 H 3.701049 5.049951 4.280756 0.977938 0.000000 6 N 7.612923 7.005513 3.892624 4.855457 4.168504 7 N 5.593536 5.931986 3.868740 2.773202 1.977619 8 N 5.646227 6.164770 2.860031 2.972229 2.558479 9 N 2.566859 5.628108 5.364744 4.193955 5.144247 10 N 9.353956 11.733347 12.328690 11.738340 12.701266 11 C 6.848811 6.458111 4.317219 4.052212 3.211447 12 C 6.916421 6.801445 2.896109 4.281320 3.817231 13 C 4.688258 6.135739 2.740752 2.421653 2.518818 14 C 3.348989 4.910503 2.960586 1.379146 1.911667 15 C 3.677936 3.694895 2.419540 2.480669 2.911821 16 C 3.537935 2.338480 3.598084 2.802444 3.115081 17 C 4.645221 1.341895 3.986074 4.126228 4.326263 18 C 5.578238 2.406737 3.566597 5.044499 5.285692 19 C 5.778940 3.573663 2.345466 4.841778 5.065167 20 C 5.095985 4.063948 1.349292 3.786195 4.021387 21 C 2.868051 4.865971 3.262754 2.399270 3.203497 22 C 1.743662 5.003564 4.684460 2.898240 3.849465 23 C 1.713995 5.962932 7.067587 4.494018 5.398828 24 C 2.543326 6.133092 6.678331 4.928689 5.885631 25 C 3.989335 7.157651 7.739616 6.384862 7.345248 26 C 4.701211 7.992294 9.068477 7.349981 8.294776 27 C 6.077617 9.085720 10.119864 8.684348 9.636418 28 C 6.764863 9.422160 10.018476 9.154032 10.116560 29 C 6.303064 8.735896 8.842099 8.410829 9.366014 30 C 4.986523 7.592919 7.623059 7.025019 7.979300 31 C 8.198428 10.686164 11.282799 10.584794 11.547621 32 H 7.361263 6.702724 5.274269 4.631980 3.698256 33 H 7.418204 7.313769 2.690184 4.967038 4.657768 34 H 2.936401 2.588759 4.475953 2.434718 2.754396 35 H 6.195048 2.678916 4.498644 6.013083 6.304030 36 H 3.745097 5.612093 3.074433 3.328882 4.064841 37 H 2.443462 6.553665 8.098389 5.259959 6.107169 38 H 4.422870 7.964210 9.393405 7.204417 8.114974 39 H 6.775225 9.823943 11.130182 9.478396 10.416751 40 H 7.130895 9.244232 8.997353 9.030872 9.970239 41 H 4.923903 7.214213 6.708953 6.577524 7.506559 42 H 5.270354 6.515856 2.260042 3.356428 3.554593 43 H 4.715484 6.955878 3.797516 2.586108 2.716848 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350371 0.000000 9 N 8.181318 6.613572 6.142169 0.000000 10 N 15.677858 14.227925 13.666020 7.616613 0.000000 11 C 1.355291 1.320824 2.088366 7.810728 15.411368 12 C 1.322317 2.198670 1.340902 7.190167 14.592494 13 C 3.609396 2.432176 1.454961 4.901564 12.346209 14 C 4.488024 2.864524 2.437795 3.775501 11.376211 15 C 4.914462 3.691264 3.263641 3.600269 10.980335 16 C 5.553889 4.179584 4.191760 4.008230 11.117461 17 C 6.119488 5.106699 5.110149 4.809260 11.360939 18 C 6.358475 5.761446 5.465182 5.082105 11.230875 19 C 5.574281 5.236722 4.669566 5.043521 11.456632 20 C 4.685050 4.160949 3.461652 4.531507 11.495266 21 C 5.774449 4.321808 3.753371 2.410111 9.954339 22 C 7.084561 5.388693 5.041620 1.300413 8.874606 23 C 9.194337 7.251618 7.177808 2.308104 7.767834 24 C 9.301109 7.561716 7.250318 1.377925 6.863755 25 C 10.627516 8.973877 8.577426 2.459727 5.388566 26 C 11.808514 10.038847 9.751529 3.744389 4.831427 27 C 13.041859 11.339739 10.985197 4.881885 3.509013 28 C 13.211169 11.681257 11.179208 5.072238 2.595965 29 C 12.177713 10.791396 10.181861 4.223539 3.509222 30 C 10.850313 9.416956 8.840307 2.836809 4.832663 31 C 14.571953 13.089489 12.551228 6.476535 1.158051 32 H 2.151852 2.100867 3.129005 8.563828 16.167733 33 H 2.153213 3.226270 2.128754 7.333263 14.507204 34 H 5.896962 4.200252 4.475870 4.094476 11.194500 35 H 7.396331 6.845207 6.545840 5.496778 10.953701 36 H 6.014769 4.867757 4.026804 2.570900 9.720120 37 H 10.053732 8.028205 8.068575 3.351864 7.735417 38 H 11.853034 9.956612 9.808104 4.102397 5.634194 39 H 13.955067 12.182304 11.894921 5.848330 3.488701 40 H 12.495277 11.265371 10.552900 4.856229 3.489185 41 H 10.070041 8.785521 8.104024 2.460013 5.650616 42 H 3.932103 3.305347 2.070267 4.945756 12.128521 43 H 4.146496 2.796523 2.086468 5.128364 12.452035 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481700 2.537054 0.000000 14 C 4.058403 3.622723 1.516488 0.000000 15 C 4.628707 4.122193 2.682961 1.561355 0.000000 16 C 5.024200 5.056565 3.890631 2.586330 1.481298 17 C 5.714515 5.736341 4.980053 3.819934 2.453980 18 C 6.258279 5.850895 5.294311 4.365702 2.817820 19 C 5.702933 4.905104 4.481218 3.868198 2.423773 20 C 4.781355 3.851011 3.153329 2.666163 1.471653 21 C 5.471204 4.789086 2.596784 1.469617 1.577439 22 C 6.610297 6.175268 3.881238 2.615899 2.671954 23 C 8.507060 8.406090 6.082301 4.783848 4.869794 24 C 8.797187 8.378069 6.037291 4.829516 4.722866 25 C 10.196044 9.647576 7.316258 6.184643 5.963952 26 C 11.282387 10.877397 8.511715 7.334577 7.168986 27 C 12.574001 12.067742 9.713653 8.584940 8.349675 28 C 12.880824 12.162905 9.875558 8.845527 8.506717 29 C 11.952319 11.086719 8.876088 7.929045 7.529542 30 C 10.587409 9.782256 7.545781 6.557542 6.198317 31 C 14.279616 13.501044 11.237113 10.243265 9.869113 32 H 1.080357 3.137542 4.463964 4.873686 5.390917 33 H 3.152844 1.080373 2.872348 4.071650 4.444664 34 H 5.138247 5.499747 4.171004 2.766480 2.224053 35 H 7.320187 6.898241 6.326543 5.359609 3.801159 36 H 5.938957 4.878408 2.758570 2.181296 2.210543 37 H 9.279490 9.328296 7.022072 5.721885 5.844140 38 H 11.212664 10.999983 8.625106 7.392730 7.329222 39 H 13.427759 13.012479 10.638111 9.481869 9.281431 40 H 12.381037 11.361367 9.251264 8.409299 7.941646 41 H 9.910322 8.963257 6.817062 5.928353 5.509069 42 H 4.145178 2.665522 1.087004 2.177680 2.912739 43 H 3.901907 3.166351 1.093298 2.117240 3.553368 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416166 1.452804 0.000000 19 C 2.759550 2.369693 1.346299 0.000000 20 C 2.442332 2.733513 2.358158 1.332937 0.000000 21 C 2.635654 3.735548 4.064940 3.639413 2.650412 22 C 3.088618 4.139963 4.662586 4.592886 3.875168 23 C 4.715979 5.577458 6.323560 6.625997 6.135037 24 C 4.820115 5.568122 6.007206 6.186840 5.769646 25 C 6.076322 6.649620 6.900756 7.104058 6.835724 26 C 7.117818 7.662484 8.026910 8.355864 8.122730 27 C 8.330975 8.774412 9.005123 9.331560 9.188248 28 C 8.636461 8.996601 9.002933 9.223712 9.150678 29 C 7.811525 8.161498 8.023683 8.115109 8.039038 30 C 6.503937 6.954543 6.912582 6.977517 6.801636 31 C 10.003484 10.292421 10.215545 10.439819 10.434677 32 H 5.542323 6.151371 6.820938 6.422929 5.614767 33 H 5.553306 6.154428 6.026918 4.910644 3.901644 34 H 1.082997 2.110181 3.400527 3.842306 3.432884 35 H 3.304316 2.190016 1.088609 2.162512 3.331280 36 H 3.477804 4.391700 4.383917 3.707736 2.727294 37 H 5.540335 6.346085 7.181722 7.589464 7.141502 38 H 7.142741 7.748088 8.297201 8.704286 8.420631 39 H 9.176875 9.611835 9.914188 10.307566 10.173909 40 H 8.327952 8.601742 8.286954 8.284878 8.272197 41 H 5.986929 6.428572 6.241588 6.155786 5.962065 42 H 4.316291 5.255764 5.275261 4.260727 2.959175 43 H 4.669943 5.863851 6.283112 5.524521 4.197282 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102584 4.724581 3.019856 2.507619 1.401478 27 C 7.286685 5.975994 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208859 4.267805 2.792601 29 C 6.486134 5.516872 4.957504 3.765376 2.422496 30 C 5.124158 4.130342 3.776469 2.486068 1.400826 31 C 8.830691 7.726523 6.622715 5.705710 4.230515 32 H 6.296545 7.324846 9.051777 9.462707 10.891170 33 H 5.004235 6.456263 8.791104 8.601126 9.774761 34 H 2.957801 3.053314 4.256120 4.662621 6.006946 35 H 4.884559 5.290082 6.706076 6.303021 7.011734 36 H 1.085515 2.132785 4.487766 3.915232 4.949043 37 H 4.931281 3.482703 1.080099 2.213593 2.947511 38 H 6.302174 4.846382 2.716962 2.736115 2.163107 39 H 8.232913 6.871320 5.064991 4.654488 3.406367 40 H 6.945979 6.153613 5.901480 4.635260 3.406823 41 H 4.464754 3.730819 4.045262 2.677188 2.147296 42 H 2.751386 4.143456 6.476913 6.202051 7.348220 43 H 3.088175 4.117973 6.093892 6.143273 7.421928 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415946 2.790739 2.407661 1.386855 0.000000 31 C 3.721559 2.455530 1.437915 2.455451 3.722522 32 H 11.912160 13.231738 13.614584 12.742884 11.368156 33 H 11.064304 12.184799 12.158870 11.007387 9.758399 34 H 6.903635 8.188267 8.664728 7.980668 6.655899 35 H 8.074122 8.937258 8.866217 7.918420 6.934465 36 H 6.279616 7.341886 7.314911 6.218840 4.926291 37 H 2.908179 4.245195 5.286806 5.319348 4.321036 38 H 1.084412 2.132372 3.385307 3.874957 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874802 3.409084 2.155670 1.084227 2.150284 41 H 3.394394 3.874016 3.393340 2.147163 1.083336 42 H 8.626691 9.738894 9.746250 8.644092 7.374144 43 H 8.543112 9.755011 9.981877 9.051150 7.732819 31 32 33 34 35 31 C 0.000000 32 H 15.026980 0.000000 33 H 13.448415 4.169069 0.000000 34 H 10.061800 5.527234 6.130976 0.000000 35 H 9.993072 7.849598 7.017686 4.186074 0.000000 36 H 8.633557 6.862090 4.857734 3.968875 5.133763 37 H 6.629235 9.746050 9.767423 4.952522 7.506992 38 H 4.585856 11.765837 11.286088 6.767722 8.398874 39 H 2.674228 14.043820 13.169417 8.954100 9.822101 40 H 2.674245 13.218587 11.182788 8.615418 8.126425 41 H 4.599750 10.742192 8.866460 6.286116 6.314132 42 H 11.053954 5.194370 2.568134 4.800210 6.249705 43 H 11.343201 4.809724 3.514582 4.755535 7.300736 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639162 2.235949 0.000000 39 H 8.346283 4.693899 2.458675 0.000000 40 H 6.532957 6.343176 4.959135 4.302032 0.000000 41 H 4.108923 4.797110 4.296791 4.958086 2.482184 42 H 2.485600 7.481120 8.871721 10.715934 8.898119 43 H 3.242767 6.967320 8.596965 10.638650 9.472755 41 42 43 41 H 0.000000 42 H 6.538490 0.000000 43 H 7.079428 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276384 0.0637320 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3645737928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000235 -0.000217 0.000134 Rot= 1.000000 0.000004 -0.000004 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000594 -0.000000854 2 9 0.000001439 0.000002652 0.000000130 3 9 0.000001017 0.000001415 0.000000766 4 8 0.000000113 -0.000000444 -0.000002401 5 1 -0.000000472 0.000001401 -0.000000077 6 7 0.000001225 0.000003123 0.000000663 7 7 -0.000000011 0.000000950 -0.000001281 8 7 0.000000151 0.000002338 0.000000804 9 7 -0.000000285 -0.000000399 -0.000000706 10 7 -0.000000194 -0.000003197 0.000000959 11 6 -0.000000902 0.000001194 0.000000537 12 6 0.000000450 0.000001762 -0.000000954 13 6 0.000000854 0.000000361 -0.000000572 14 6 -0.000001526 0.000002783 0.000000498 15 6 0.000001003 -0.000000786 -0.000001349 16 6 0.000000183 0.000002219 0.000000103 17 6 -0.000001890 0.000000309 -0.000000194 18 6 0.000001544 0.000001938 0.000001315 19 6 0.000000911 0.000002375 0.000000527 20 6 -0.000000733 0.000000460 0.000002034 21 6 0.000001553 0.000000474 0.000000304 22 6 0.000000015 0.000000365 -0.000000036 23 6 -0.000000087 -0.000000810 -0.000001493 24 6 -0.000000648 -0.000001447 0.000000266 25 6 -0.000000310 -0.000001775 -0.000000252 26 6 -0.000000337 -0.000001897 -0.000001027 27 6 -0.000000591 -0.000002215 0.000000105 28 6 -0.000000197 -0.000002370 0.000000391 29 6 0.000000200 -0.000002167 0.000000353 30 6 -0.000000036 -0.000001551 0.000000736 31 6 -0.000000294 -0.000004008 0.000000017 32 1 0.000000031 0.000002706 -0.000000737 33 1 0.000000425 0.000001354 0.000001136 34 1 0.000000084 0.000001148 -0.000000597 35 1 0.000000469 0.000001333 0.000001243 36 1 0.000000005 -0.000000298 0.000000718 37 1 -0.000000851 -0.000000699 -0.000001284 38 1 -0.000000713 -0.000001687 -0.000001081 39 1 -0.000000566 -0.000002577 -0.000000739 40 1 0.000000106 -0.000002540 0.000001166 41 1 0.000000056 -0.000001571 0.000000692 42 1 0.000000298 0.000000156 0.000000622 43 1 -0.000000381 0.000000214 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004008 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001323 RMS 0.000000292 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 31 32 33 34 35 36 37 38 39 40 DE= -3.12D-10 DEPred=-3.86D-10 R= 8.09D-01 Trust test= 8.09D-01 RLast= 1.28D-03 DXMaxT set to 3.37D-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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00112 0.00140 0.00268 0.00849 Eigenvalues --- 0.01125 0.01290 0.01492 0.01550 0.01739 Eigenvalues --- 0.01807 0.01869 0.01952 0.02017 0.02074 Eigenvalues --- 0.02100 0.02145 0.02151 0.02182 0.02195 Eigenvalues --- 0.02206 0.02206 0.02226 0.02262 0.02334 Eigenvalues --- 0.02415 0.02512 0.02548 0.02581 0.02661 Eigenvalues --- 0.02963 0.03296 0.04206 0.05025 0.05695 Eigenvalues --- 0.05768 0.05864 0.06600 0.06762 0.07211 Eigenvalues --- 0.08628 0.08678 0.09199 0.09842 0.12442 Eigenvalues --- 0.13050 0.14832 0.15596 0.15871 0.15971 Eigenvalues --- 0.15997 0.16007 0.16017 0.16082 0.16267 Eigenvalues --- 0.16292 0.16651 0.17823 0.19527 0.21102 Eigenvalues --- 0.22004 0.22246 0.22707 0.22893 0.23845 Eigenvalues --- 0.23863 0.24095 0.24614 0.24645 0.25038 Eigenvalues --- 0.25223 0.26016 0.26119 0.27846 0.28291 Eigenvalues --- 0.30043 0.30496 0.31100 0.32073 0.32635 Eigenvalues --- 0.33400 0.34275 0.34381 0.34904 0.34982 Eigenvalues --- 0.35098 0.35177 0.35312 0.35359 0.35435 Eigenvalues --- 0.35475 0.35578 0.35624 0.35851 0.35947 Eigenvalues --- 0.36207 0.36994 0.38361 0.40124 0.42081 Eigenvalues --- 0.42518 0.43545 0.45744 0.45809 0.46554 Eigenvalues --- 0.46701 0.47962 0.48114 0.49420 0.50706 Eigenvalues --- 0.51167 0.51694 0.52086 0.52402 0.53808 Eigenvalues --- 0.55169 0.56395 0.57209 0.58438 0.61718 Eigenvalues --- 0.64479 0.67930 1.30029 Eigenvalue 1 is 5.68D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50820 0.50584 0.47913 0.47678 0.06176 D92 D83 D4 D99 D84 1 0.05942 0.05878 -0.04897 -0.04549 0.03089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.01250115D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48706 0.51294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024529 RMS(Int)= 0.00000003 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 3.29504 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 0.00000 0.00000 2.45743 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95053 -0.00000 -0.00000 -0.00001 -0.00001 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98093 0.00000 0.00000 0.00001 0.00001 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00001 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00001 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00001 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88830 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00001 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00001 -0.00001 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00001 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 -0.00000 0.00001 0.00001 2.03165 A27 2.14725 0.00000 0.00000 0.00001 0.00001 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00001 0.00001 -0.00001 2.07656 A30 2.10667 -0.00000 0.00001 -0.00002 -0.00001 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08185 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01818 A38 2.06504 -0.00000 0.00000 -0.00001 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00001 0.00000 2.18067 A40 2.15239 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08575 0.00000 -0.00000 0.00000 -0.00000 2.08575 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03201 0.00000 0.00000 0.00000 0.00001 2.03202 A46 2.12837 -0.00000 -0.00001 0.00001 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 -0.00000 0.00001 -0.00001 -0.00000 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00001 0.00001 2.09904 A54 2.25194 -0.00000 -0.00000 -0.00001 -0.00001 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09337 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00001 0.00001 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D4 3.13791 0.00000 -0.00004 -0.00001 -0.00004 3.13786 D5 -0.89811 -0.00000 -0.00003 0.00003 0.00001 -0.89811 D6 1.64378 -0.00000 -0.00003 0.00003 0.00001 1.64379 D7 2.86325 0.00000 -0.00002 0.00003 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00001 -0.00001 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00002 -0.00001 0.00001 3.13359 D14 0.00506 0.00000 0.00000 -0.00000 0.00000 0.00507 D15 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D16 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00002 0.00002 -0.00001 -3.13681 D19 0.00038 -0.00000 -0.00003 0.00002 -0.00001 0.00037 D20 -0.82763 0.00000 0.00004 -0.00005 -0.00001 -0.82764 D21 -2.98104 -0.00000 0.00004 -0.00006 -0.00001 -2.98106 D22 1.22522 -0.00000 0.00004 -0.00006 -0.00002 1.22520 D23 2.30570 0.00000 0.00007 -0.00008 -0.00000 2.30570 D24 0.15229 0.00000 0.00007 -0.00008 -0.00000 0.15229 D25 -1.92463 -0.00000 0.00007 -0.00008 -0.00001 -1.92464 D26 -0.00644 0.00000 0.00001 0.00000 0.00001 -0.00643 D27 -3.13647 0.00000 0.00001 -0.00000 0.00001 -3.13646 D28 -0.00038 -0.00000 -0.00001 -0.00001 -0.00001 -0.00039 D29 -3.13971 -0.00000 0.00001 -0.00000 0.00001 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29081 0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 0.00000 -0.00002 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96570 D34 0.81831 0.00000 -0.00000 -0.00000 -0.00000 0.81831 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 0.00000 0.00000 -0.00001 -0.00000 -0.86351 D37 2.92050 0.00000 -0.00000 -0.00000 -0.00000 2.92050 D38 1.61642 -0.00000 0.00000 -0.00001 -0.00001 1.61641 D39 -0.03986 0.00000 0.00002 -0.00001 0.00001 -0.03985 D40 -2.55994 0.00000 0.00002 -0.00003 -0.00002 -2.55996 D41 2.45051 -0.00000 0.00002 -0.00001 0.00001 2.45053 D42 -0.06956 -0.00000 0.00002 -0.00004 -0.00002 -0.06958 D43 0.07451 -0.00000 -0.00002 0.00001 -0.00001 0.07450 D44 2.66975 -0.00000 -0.00001 0.00000 -0.00000 2.66975 D45 -2.39751 0.00000 -0.00002 0.00001 -0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 0.00001 0.00000 0.19774 D47 -2.86865 -0.00000 -0.00000 -0.00004 -0.00005 -2.86869 D48 0.28800 -0.00000 -0.00000 -0.00004 -0.00004 0.28795 D49 -0.27982 0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 0.00000 -0.00002 -0.00001 2.87681 D51 2.30132 -0.00000 -0.00000 -0.00005 -0.00005 2.30127 D52 -0.82522 -0.00000 0.00000 -0.00005 -0.00005 -0.82527 D53 0.05974 0.00000 0.00000 0.00005 0.00006 0.05980 D54 3.06508 0.00000 -0.00000 0.00005 0.00005 3.06513 D55 -2.48636 -0.00000 -0.00000 0.00002 0.00002 -2.48634 D56 0.51898 -0.00000 -0.00001 0.00002 0.00002 0.51899 D57 1.22666 0.00000 0.00001 0.00005 0.00006 1.22671 D58 -2.05119 0.00000 0.00000 0.00005 0.00005 -2.05114 D59 -0.20719 -0.00000 0.00000 0.00001 0.00002 -0.20718 D60 -2.55910 0.00000 0.00000 0.00001 0.00002 -2.55908 D61 2.32202 -0.00000 -0.00000 -0.00002 -0.00002 2.32200 D62 -0.02989 -0.00000 0.00000 -0.00002 -0.00002 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00001 0.00001 -0.21028 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00001 0.00000 2.91615 D67 -2.83434 0.00000 0.00000 0.00000 0.00001 -2.83433 D68 0.50654 0.00000 0.00001 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00001 -0.00001 0.00000 0.50554 D70 -2.43677 -0.00000 0.00001 -0.00001 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00002 0.00002 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00002 0.00002 0.00000 2.65756 D73 2.74810 0.00000 0.00001 -0.00003 -0.00002 2.74808 D74 -0.25174 0.00000 0.00001 -0.00003 -0.00001 -0.25175 D75 -0.11258 0.00000 0.00010 -0.00012 -0.00001 -0.11259 D76 3.01604 0.00000 0.00009 -0.00011 -0.00002 3.01603 D77 1.20736 -0.00000 0.00009 -0.00012 -0.00003 1.20734 D78 -1.94720 -0.00000 0.00009 -0.00011 -0.00003 -1.94723 D79 -2.72968 -0.00000 0.00009 -0.00012 -0.00003 -2.72970 D80 0.39894 -0.00000 0.00008 -0.00011 -0.00003 0.39892 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13709 0.00000 -0.00002 0.00000 -0.00001 -3.13710 D83 -3.13998 0.00000 0.00004 0.00001 0.00006 -3.13992 D84 -0.00085 0.00000 0.00002 0.00001 0.00003 -0.00082 D85 -3.11833 0.00000 0.00028 0.00014 0.00042 -3.11790 D86 0.02426 0.00000 0.00028 0.00014 0.00042 0.02469 D87 0.02583 0.00000 0.00030 0.00015 0.00045 0.02628 D88 -3.11476 0.00000 0.00030 0.00015 0.00045 -3.11431 D89 -3.13903 -0.00000 0.00002 0.00001 0.00002 -3.13901 D90 0.00424 -0.00000 0.00004 0.00002 0.00005 0.00429 D91 0.00157 -0.00000 0.00001 0.00001 0.00002 0.00159 D92 -3.13834 -0.00000 0.00003 0.00002 0.00005 -3.13829 D93 3.13947 0.00000 -0.00002 -0.00001 -0.00002 3.13945 D94 -0.00161 0.00000 -0.00001 -0.00000 -0.00002 -0.00163 D95 -0.00115 0.00000 -0.00001 -0.00001 -0.00002 -0.00117 D96 3.14095 0.00000 -0.00001 -0.00001 -0.00001 3.14094 D97 -0.00085 0.00000 -0.00001 -0.00000 -0.00001 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13908 0.00000 -0.00002 -0.00001 -0.00004 3.13904 D100 -0.00164 0.00000 -0.00002 -0.00001 -0.00003 -0.00167 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00001 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 -0.00001 -0.00001 -0.00002 3.14041 D104 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D105 0.00071 -0.00000 0.00001 0.00000 0.00001 0.00072 D106 -3.14146 -0.00000 0.00000 0.00000 0.00001 -3.14145 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00001 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001369 0.000006 NO RMS Displacement 0.000245 0.000004 NO Predicted change in Energy=-1.043242D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662711 5.297908 7.303241 2 9 0 -1.115644 7.886426 3.839767 3 9 0 3.871896 9.625125 3.880081 4 8 0 3.127750 5.625989 4.908666 5 1 0 3.270903 5.387739 3.971060 6 7 0 5.252109 7.466551 0.949522 7 7 0 4.356823 6.058964 2.460702 8 7 0 4.951672 7.099748 3.082338 9 7 0 2.052657 7.546150 8.478879 10 7 0 -0.381688 9.414852 15.449870 11 6 0 4.559894 6.324996 1.182984 12 6 0 5.477073 7.928074 2.168089 13 6 0 4.940456 7.187586 4.534601 14 6 0 3.542839 6.931896 5.064725 15 6 0 2.414132 8.001731 4.925880 16 6 0 1.062385 7.494082 4.595248 17 6 0 0.109803 8.335946 4.151034 18 6 0 0.327162 9.769185 4.247091 19 6 0 1.611799 10.168344 4.193268 20 6 0 2.643324 9.340775 4.360026 21 6 0 3.073830 7.582672 6.296105 22 6 0 2.299683 6.919835 7.366322 23 6 0 1.022673 5.519479 8.877737 24 6 0 1.327020 6.766060 9.352715 25 6 0 0.954263 7.320380 10.668130 26 6 0 0.241248 6.558262 11.603504 27 6 0 -0.105275 7.091996 12.834318 28 6 0 0.262405 8.406689 13.146007 29 6 0 0.975502 9.178437 12.222368 30 6 0 1.316488 8.633912 10.993309 31 6 0 -0.094469 8.965071 14.422113 32 1 0 4.195806 5.673603 0.401769 33 1 0 5.998641 8.836109 2.433882 34 1 0 0.841112 6.442122 4.726783 35 1 0 -0.509909 10.399851 4.541443 36 1 0 3.695227 8.382465 6.686666 37 1 0 0.469652 4.725259 9.357316 38 1 0 -0.047252 5.538190 11.375091 39 1 0 -0.656844 6.498719 13.554744 40 1 0 1.257183 10.195694 12.470142 41 1 0 1.868170 9.222272 10.270053 42 1 0 5.320252 8.165753 4.818364 43 1 0 5.591537 6.411102 4.945046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139585 0.000000 3 F 5.943344 5.282069 0.000000 4 O 2.826299 4.925294 4.195810 0.000000 5 H 3.701052 5.049997 4.280760 0.977938 0.000000 6 N 7.612920 7.005576 3.892635 4.855450 4.168492 7 N 5.593535 5.932060 3.868758 2.773196 1.977611 8 N 5.646230 6.164810 2.860042 2.972226 2.558473 9 N 2.566861 5.628080 5.364766 4.193955 5.144249 10 N 9.353949 11.733254 12.328715 11.738339 12.701266 11 C 6.848804 6.458195 4.317235 4.052203 3.211435 12 C 6.916424 6.801482 2.896116 4.281317 3.817223 13 C 4.688269 6.135757 2.740768 2.421655 2.518816 14 C 3.348993 4.910511 2.960598 1.379147 1.911668 15 C 3.677926 3.694896 2.419541 2.480665 2.911820 16 C 3.537909 2.338481 3.598078 2.802452 3.115099 17 C 4.645171 1.341893 3.986068 4.126243 4.326299 18 C 5.578177 2.406737 3.566594 5.044507 5.285724 19 C 5.778899 3.573662 2.345466 4.841786 5.065194 20 C 5.095968 4.063944 1.349293 3.786200 4.021399 21 C 2.868053 4.865959 3.262774 2.399270 3.203498 22 C 1.743663 5.003533 4.684477 2.898241 3.849466 23 C 1.713995 5.962883 7.067599 4.494020 5.398831 24 C 2.543325 6.133060 6.678351 4.928687 5.885632 25 C 3.989332 7.157616 7.739641 6.384859 7.345249 26 C 4.701203 7.992546 9.068546 7.349958 8.294766 27 C 6.077610 9.085918 10.119931 8.684330 9.636411 28 C 6.764857 9.422090 10.018503 9.154030 10.116559 29 C 6.303061 8.735570 8.842081 8.410844 9.366021 30 C 4.986521 7.592572 7.623033 7.025037 7.979308 31 C 8.198421 10.686080 11.282826 10.584793 11.547621 32 H 7.361253 6.702829 5.274286 4.631969 3.698243 33 H 7.418208 7.313785 2.690182 4.967035 4.657760 34 H 2.936391 2.588765 4.475943 2.434722 2.754401 35 H 6.194968 2.678911 4.498646 6.013083 6.304057 36 H 3.745101 5.612073 3.074465 3.328885 4.064844 37 H 2.443469 6.553586 8.098398 5.259970 6.107180 38 H 4.422857 7.964721 9.393505 7.204373 8.114953 39 H 6.775217 9.824306 11.130274 9.478368 10.416740 40 H 7.130893 9.243722 8.997301 9.030899 9.970251 41 H 4.923903 7.213613 6.708872 6.577558 7.506572 42 H 5.270366 6.515860 2.260062 3.356430 3.554592 43 H 4.715502 6.955897 3.797533 2.586111 2.716848 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181323 6.613573 6.142167 0.000000 10 N 15.677871 14.227928 13.666027 7.616613 0.000000 11 C 1.355291 1.320823 2.088367 7.810732 15.411375 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432174 1.454960 4.901559 12.346215 14 C 4.488024 2.864527 2.437794 3.775500 11.376213 15 C 4.914464 3.691273 3.263638 3.600281 10.980341 16 C 5.553906 4.179614 4.191772 4.008234 11.117442 17 C 6.119545 5.106765 5.110185 4.809231 11.360867 18 C 6.358553 5.761519 5.465221 5.082052 11.230773 19 C 5.574355 5.236788 4.669604 5.043483 11.456562 20 C 4.685085 4.160985 3.461671 4.531502 11.495252 21 C 5.774455 4.321813 3.753372 2.410110 9.954341 22 C 7.084564 5.388694 5.041620 1.300414 8.874605 23 C 9.194336 7.251616 7.177808 2.308105 7.767825 24 C 9.301111 7.561714 7.250315 1.377925 6.863752 25 C 10.627521 8.973876 8.577424 2.459728 5.388563 26 C 11.808517 10.038829 9.751491 3.744384 4.831427 27 C 13.041865 11.339726 10.985167 4.881883 3.509013 28 C 13.211179 11.681259 11.179211 5.072239 2.595965 29 C 12.177725 10.791411 10.181897 4.223545 3.509220 30 C 10.850323 9.416972 8.840344 2.836816 4.832661 31 C 14.571966 13.089492 12.551234 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563833 16.167738 33 H 2.153213 3.226270 2.128753 7.333264 14.507221 34 H 5.896953 4.200257 4.475866 4.094502 11.194506 35 H 7.396418 6.845280 6.545879 5.496704 10.953559 36 H 6.014782 4.867765 4.026810 2.570892 9.720124 37 H 10.053735 8.028209 8.068584 3.351862 7.735391 38 H 11.853029 9.956576 9.808030 4.102385 5.634198 39 H 13.955073 12.182282 11.894872 5.848326 3.488703 40 H 12.495293 11.265398 10.552962 4.856238 3.489182 41 H 10.070051 8.785549 8.104095 2.460026 5.650615 42 H 3.932108 3.305348 2.070267 4.945751 12.128532 43 H 4.146493 2.796513 2.086466 5.128350 12.452038 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058403 3.622724 1.516490 0.000000 15 C 4.628715 4.122189 2.682954 1.561348 0.000000 16 C 5.024229 5.056572 3.890637 2.586333 1.481299 17 C 5.714590 5.736376 4.980066 3.819938 2.453980 18 C 6.258371 5.850943 5.294317 4.365698 2.817817 19 C 5.703017 4.905151 4.481225 3.868197 2.423772 20 C 4.781397 3.851032 3.153334 2.666163 1.471651 21 C 5.471209 4.789091 2.596783 1.469617 1.577444 22 C 6.610299 6.175271 3.881239 2.615900 2.671957 23 C 8.507056 8.406092 6.082305 4.783850 4.869795 24 C 8.797187 8.378070 6.037286 4.829515 4.722876 25 C 10.196046 9.647580 7.316253 6.184642 5.963966 26 C 11.282391 10.877376 8.511639 7.334558 7.169079 27 C 12.574008 12.067729 9.713591 8.584926 8.349756 28 C 12.880829 12.162915 9.875560 8.845529 8.506727 29 C 11.952321 11.086752 8.876154 7.929062 7.529477 30 C 10.587409 9.782289 7.545854 6.557561 6.198239 31 C 14.279623 13.501057 11.237118 10.243267 9.869121 32 H 1.080357 3.137543 4.463961 4.873687 5.390930 33 H 3.152844 1.080373 2.872351 4.071648 4.444653 34 H 5.138245 5.499737 4.171004 2.766481 2.224054 35 H 7.320286 6.898293 6.326544 5.359599 3.801156 36 H 5.938968 4.878420 2.758571 2.181299 2.210550 37 H 9.279490 9.328305 7.022088 5.721893 5.844133 38 H 11.212666 10.999936 8.624966 7.392691 7.329377 39 H 13.427769 13.012452 10.638011 9.481846 9.281553 40 H 12.381039 11.361420 9.251380 8.409329 7.941530 41 H 9.910319 8.963312 6.817207 5.928388 5.508900 42 H 4.145181 2.665529 1.087004 2.177681 2.912730 43 H 3.901899 3.166354 1.093298 2.117241 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416167 1.452806 0.000000 19 C 2.759551 2.369696 1.346298 0.000000 20 C 2.442330 2.733512 2.358155 1.332937 0.000000 21 C 2.635655 3.735533 4.064909 3.639390 2.650408 22 C 3.088611 4.139930 4.662535 4.592849 3.875158 23 C 4.715967 5.577413 6.323497 6.625953 6.135024 24 C 4.820118 5.568092 6.007152 6.186803 5.769641 25 C 6.076328 6.649589 6.900699 7.104019 6.835722 26 C 7.117983 7.662686 8.027093 8.355998 8.122827 27 C 8.331109 8.774571 9.005265 9.331667 9.188331 28 C 8.636452 8.996546 9.002849 9.223655 9.150669 29 C 7.811374 8.161229 8.023364 8.114877 8.038930 30 C 6.503765 6.954251 6.912240 6.977266 6.801513 31 C 10.003469 10.292356 10.215451 10.439755 10.434666 32 H 5.542359 6.151461 6.821049 6.423026 5.614816 33 H 5.553302 6.154444 6.026942 4.910669 3.901649 34 H 1.082997 2.110182 3.400529 3.842308 3.432881 35 H 3.304315 2.190015 1.088609 2.162514 3.331281 36 H 3.477803 4.391681 4.383877 3.707704 2.727290 37 H 5.540307 6.346017 7.181635 7.589405 7.141480 38 H 7.143044 7.748491 8.297583 8.704559 8.420806 39 H 9.177094 9.612123 9.914465 10.307769 10.174046 40 H 8.327702 8.601320 8.286460 8.284512 8.272016 41 H 5.986598 6.428050 6.240985 6.155331 5.961822 42 H 4.316290 5.255766 5.275254 4.260721 2.959171 43 H 4.669949 5.863862 6.283113 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614010 2.217088 1.368282 0.000000 25 C 4.865796 3.587831 2.540361 1.475309 0.000000 26 C 6.102576 4.724575 3.019852 2.507616 1.401478 27 C 7.286680 5.975989 4.404499 3.778792 2.422220 28 C 7.450119 6.306028 5.208850 4.267802 2.792599 29 C 6.486143 5.516876 4.957495 3.765374 2.422495 30 C 5.124167 4.130347 3.776462 2.486067 1.400826 31 C 8.830694 7.726522 6.622705 5.705706 4.230512 32 H 6.296552 7.324847 9.051771 9.462707 10.891173 33 H 5.004237 6.456265 8.791106 8.601127 9.774764 34 H 2.957813 3.053327 4.256131 4.662649 6.006975 35 H 4.884519 5.290015 6.705988 6.302943 7.011650 36 H 1.085515 2.132783 4.487764 3.915225 4.949037 37 H 4.931284 3.482705 1.080099 2.213587 2.947496 38 H 6.302155 4.846367 2.716959 2.736109 2.163106 39 H 8.232905 6.871314 5.064986 4.654486 3.406366 40 H 6.945994 6.153620 5.901471 4.635259 3.406822 41 H 4.464771 3.730828 4.045255 2.677187 2.147297 42 H 2.751384 4.143457 6.476917 6.202046 7.348216 43 H 3.088168 4.117971 6.093895 6.143259 7.421912 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415948 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912180 13.231758 13.614588 12.742872 11.368141 33 H 11.064273 12.184777 12.158882 11.007432 9.758443 34 H 6.903813 8.188414 8.664743 7.980557 6.655770 35 H 8.074327 8.937417 8.866098 7.918012 6.934035 36 H 6.279569 7.341849 7.314912 6.218880 4.926337 37 H 2.908166 4.245177 5.286781 5.319323 4.321015 38 H 1.084413 2.132376 3.385309 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874018 3.393341 2.147163 1.083337 42 H 8.626613 9.738830 9.746256 8.644169 7.374228 43 H 8.542969 9.754891 9.981872 9.051261 7.732943 31 32 33 34 35 31 C 0.000000 32 H 15.026985 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061810 5.527236 6.130960 0.000000 35 H 9.992939 7.849718 7.017714 4.186075 0.000000 36 H 8.633561 6.862102 4.857744 3.968885 5.133712 37 H 6.629209 9.746046 9.767432 4.952518 7.506875 38 H 4.585858 11.765869 11.286022 6.768034 8.399318 39 H 2.674227 14.043852 13.169375 8.954327 9.822424 40 H 2.674245 13.218565 11.182862 8.615221 8.125796 41 H 4.599750 10.742159 8.866538 6.285852 6.313393 42 H 11.053963 5.194373 2.568140 4.800208 6.249693 43 H 11.343201 4.809713 3.514590 4.755538 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559844 0.000000 38 H 6.639079 2.235947 0.000000 39 H 8.346228 4.693885 2.458680 0.000000 40 H 6.533028 6.343150 4.959136 4.302033 0.000000 41 H 4.109024 4.797089 4.296790 4.958087 2.482186 42 H 2.485603 7.481137 8.871575 10.715830 8.898253 43 H 3.242762 6.967344 8.596707 10.638460 9.472953 41 42 43 41 H 0.000000 42 H 6.538656 0.000000 43 H 7.079678 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276388 0.0637324 0.0619460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3651050133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000345 0.000249 -0.000163 Rot= 1.000000 -0.000005 0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2989. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1986 1907. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2014 754. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 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 -0.000000659 -0.000000345 -0.000000942 2 9 0.000000366 0.000001992 -0.000000060 3 9 0.000000462 0.000000978 0.000001215 4 8 -0.000000117 0.000000152 -0.000001727 5 1 -0.000000407 0.000001320 -0.000000379 6 7 0.000000717 0.000002549 -0.000000296 7 7 0.000000168 0.000001591 -0.000000867 8 7 0.000000112 0.000001535 -0.000000340 9 7 -0.000000006 -0.000000929 -0.000000529 10 7 -0.000000256 -0.000003442 0.000000842 11 6 -0.000000446 0.000001776 0.000000140 12 6 0.000000281 0.000001658 0.000000784 13 6 0.000000068 0.000000458 0.000000034 14 6 -0.000000045 0.000001843 -0.000000198 15 6 0.000000050 -0.000000058 0.000000240 16 6 0.000000113 0.000001731 -0.000000058 17 6 -0.000000052 0.000001726 0.000000023 18 6 0.000000727 0.000001459 0.000001159 19 6 0.000000666 0.000001529 0.000000680 20 6 0.000000702 0.000001365 0.000000984 21 6 0.000000511 0.000000200 0.000000172 22 6 -0.000000170 0.000000026 -0.000000302 23 6 -0.000000154 -0.000000587 -0.000001090 24 6 -0.000000668 -0.000001266 -0.000000140 25 6 -0.000000107 -0.000001521 -0.000000329 26 6 -0.000000528 -0.000001889 -0.000000619 27 6 -0.000000562 -0.000002361 -0.000000160 28 6 -0.000000249 -0.000002449 0.000000160 29 6 -0.000000009 -0.000002125 0.000000930 30 6 -0.000000143 -0.000001719 0.000000491 31 6 -0.000000112 -0.000003416 0.000000272 32 1 0.000000076 0.000002754 -0.000000816 33 1 0.000000507 0.000001401 0.000000914 34 1 -0.000000038 0.000001206 -0.000000603 35 1 0.000000760 0.000001608 0.000001287 36 1 0.000000177 -0.000000180 0.000000426 37 1 -0.000000580 -0.000001040 -0.000001831 38 1 -0.000000811 -0.000001445 -0.000000855 39 1 -0.000000627 -0.000002641 -0.000000707 40 1 0.000000127 -0.000002529 0.000001112 41 1 0.000000003 -0.000001507 0.000000866 42 1 0.000000309 0.000000335 0.000000482 43 1 -0.000000153 0.000000258 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000799 RMS 0.000000169 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 31 32 33 34 35 36 37 38 39 41 DE= -1.82D-11 DEPred=-1.04D-10 R= 1.74D-01 Trust test= 1.74D-01 RLast= 9.00D-04 DXMaxT set to 3.37D-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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00004 0.00162 0.00206 0.00250 0.00745 Eigenvalues --- 0.01076 0.01242 0.01491 0.01547 0.01737 Eigenvalues --- 0.01808 0.01874 0.01956 0.02006 0.02075 Eigenvalues --- 0.02101 0.02145 0.02153 0.02182 0.02196 Eigenvalues --- 0.02206 0.02208 0.02229 0.02264 0.02339 Eigenvalues --- 0.02400 0.02514 0.02549 0.02574 0.02660 Eigenvalues --- 0.02996 0.03284 0.04164 0.05000 0.05679 Eigenvalues --- 0.05778 0.05863 0.06602 0.06725 0.07221 Eigenvalues --- 0.08435 0.08625 0.09190 0.09669 0.12495 Eigenvalues --- 0.13082 0.14619 0.15572 0.15907 0.15973 Eigenvalues --- 0.15998 0.16007 0.16018 0.16078 0.16263 Eigenvalues --- 0.16347 0.16639 0.17882 0.19455 0.21015 Eigenvalues --- 0.21981 0.22148 0.22707 0.22944 0.23798 Eigenvalues --- 0.23881 0.24082 0.24616 0.24702 0.25047 Eigenvalues --- 0.25158 0.26062 0.26248 0.27738 0.28351 Eigenvalues --- 0.29897 0.30473 0.31098 0.32171 0.32701 Eigenvalues --- 0.33393 0.34233 0.34392 0.34868 0.34985 Eigenvalues --- 0.35087 0.35208 0.35309 0.35359 0.35434 Eigenvalues --- 0.35464 0.35581 0.35636 0.35876 0.35950 Eigenvalues --- 0.36226 0.37016 0.38452 0.40146 0.42209 Eigenvalues --- 0.42535 0.43686 0.45788 0.45885 0.46503 Eigenvalues --- 0.46807 0.47910 0.48185 0.49442 0.50725 Eigenvalues --- 0.51134 0.51580 0.52186 0.52850 0.53610 Eigenvalues --- 0.55127 0.56254 0.57051 0.58416 0.61680 Eigenvalues --- 0.64514 0.67875 1.30037 Eigenvalue 1 is 4.18D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50744 0.50485 0.47825 0.47566 0.06239 D90 D92 D4 D99 D84 1 0.06118 0.05860 -0.05156 -0.04507 0.03438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.89495331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.30870 0.59886 0.09245 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013601 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 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54980 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00001 -0.00001 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00001 0.00001 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74541 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00001 0.00000 2.27350 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00001 0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00001 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00001 -0.00001 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 -0.00000 0.00001 0.00001 2.01819 A38 2.06504 -0.00000 0.00000 -0.00001 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00001 -0.00001 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09904 -0.00000 -0.00001 0.00000 -0.00001 2.09903 A54 2.25193 0.00000 0.00001 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00851 0.00000 0.00000 0.00000 0.00001 -0.00850 D4 3.13786 -0.00000 0.00002 -0.00000 0.00002 3.13789 D5 -0.89811 -0.00000 -0.00001 0.00001 -0.00000 -0.89811 D6 1.64379 -0.00000 -0.00001 0.00000 -0.00001 1.64378 D7 2.86327 -0.00000 -0.00001 0.00001 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82764 -0.00000 0.00002 -0.00003 -0.00001 -0.82765 D21 -2.98106 0.00000 0.00002 -0.00003 -0.00001 -2.98107 D22 1.22520 -0.00000 0.00002 -0.00003 -0.00001 1.22519 D23 2.30570 -0.00000 0.00002 -0.00002 -0.00001 2.30569 D24 0.15229 -0.00000 0.00002 -0.00002 -0.00001 0.15228 D25 -1.92464 -0.00000 0.00002 -0.00003 -0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00001 0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00001 0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00001 -0.00000 0.00001 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00001 1.20837 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00001 0.00000 0.00001 -2.59489 D33 -2.96570 -0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81831 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48578 -0.00000 0.00001 0.00000 0.00001 -0.48577 D36 -0.86351 0.00000 0.00000 0.00001 0.00001 -0.86350 D37 2.92050 0.00000 0.00000 0.00001 0.00001 2.92051 D38 1.61641 0.00000 0.00001 0.00000 0.00001 1.61642 D39 -0.03985 0.00000 -0.00001 0.00001 0.00000 -0.03985 D40 -2.55996 0.00000 0.00001 -0.00001 0.00001 -2.55995 D41 2.45053 -0.00000 -0.00001 0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 0.00002 -0.00002 -0.00000 -0.06958 D43 0.07450 -0.00000 0.00000 -0.00001 -0.00001 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00003 -0.00001 0.00002 -2.86868 D48 0.28795 0.00000 0.00003 -0.00001 0.00002 0.28797 D49 -0.27983 -0.00000 0.00001 0.00000 0.00001 -0.27982 D50 2.87681 -0.00000 0.00001 0.00001 0.00002 2.87683 D51 2.30127 -0.00000 0.00003 -0.00001 0.00002 2.30129 D52 -0.82527 -0.00000 0.00003 -0.00001 0.00002 -0.82525 D53 0.05980 0.00000 -0.00004 0.00001 -0.00003 0.05977 D54 3.06513 -0.00000 -0.00004 0.00002 -0.00002 3.06511 D55 -2.48634 -0.00000 -0.00002 -0.00001 -0.00002 -2.48636 D56 0.51899 -0.00000 -0.00001 -0.00000 -0.00002 0.51898 D57 1.22671 -0.00000 -0.00004 0.00001 -0.00003 1.22668 D58 -2.05114 -0.00000 -0.00004 0.00001 -0.00002 -2.05116 D59 -0.20718 0.00000 -0.00001 0.00000 -0.00001 -0.20718 D60 -2.55908 0.00000 -0.00001 0.00001 -0.00000 -2.55908 D61 2.32200 0.00000 0.00001 -0.00001 0.00000 2.32200 D62 -0.02990 0.00000 0.00001 -0.00001 0.00001 -0.02990 D63 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21028 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 -0.00000 -0.00000 -0.00001 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00001 -0.26980 D72 2.65756 -0.00000 -0.00001 0.00000 -0.00000 2.65756 D73 2.74808 0.00000 0.00001 0.00001 0.00002 2.74810 D74 -0.25175 0.00000 0.00001 0.00000 0.00002 -0.25174 D75 -0.11259 0.00000 0.00003 0.00003 0.00005 -0.11254 D76 3.01603 0.00000 0.00003 0.00003 0.00006 3.01608 D77 1.20734 0.00000 0.00003 0.00002 0.00005 1.20739 D78 -1.94723 0.00000 0.00003 0.00002 0.00005 -1.94717 D79 -2.72970 0.00000 0.00003 0.00001 0.00005 -2.72965 D80 0.39892 0.00000 0.00003 0.00002 0.00005 0.39896 D81 0.00698 -0.00000 -0.00001 -0.00000 -0.00001 0.00697 D82 -3.13710 -0.00000 0.00001 -0.00001 0.00000 -3.13710 D83 -3.13992 -0.00000 -0.00003 0.00000 -0.00003 -3.13995 D84 -0.00082 -0.00000 -0.00002 -0.00000 -0.00002 -0.00084 D85 -3.11790 -0.00000 -0.00024 -0.00000 -0.00024 -3.11815 D86 0.02469 -0.00000 -0.00024 0.00000 -0.00024 0.02445 D87 0.02628 -0.00000 -0.00026 0.00000 -0.00025 0.02603 D88 -3.11431 0.00000 -0.00026 0.00000 -0.00025 -3.11456 D89 -3.13901 0.00000 -0.00001 0.00000 -0.00001 -3.13902 D90 0.00429 -0.00000 -0.00003 0.00000 -0.00003 0.00426 D91 0.00159 -0.00000 -0.00001 -0.00000 -0.00001 0.00158 D92 -3.13829 -0.00000 -0.00003 -0.00000 -0.00003 -3.13832 D93 3.13945 -0.00000 0.00001 -0.00000 0.00001 3.13946 D94 -0.00163 -0.00000 0.00001 -0.00000 0.00001 -0.00162 D95 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D96 3.14094 0.00000 0.00001 0.00000 0.00001 3.14095 D97 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13904 0.00000 0.00002 0.00000 0.00003 3.13907 D100 -0.00167 0.00000 0.00002 0.00000 0.00002 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14041 0.00000 0.00001 0.00000 0.00001 3.14043 D104 -0.00055 0.00000 0.00001 -0.00000 0.00001 -0.00055 D105 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D106 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000768 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.223473D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662866 5.297852 7.303298 2 9 0 -1.115650 7.886322 3.839841 3 9 0 3.871860 9.625139 3.880101 4 8 0 3.127805 5.625986 4.908673 5 1 0 3.270941 5.387741 3.971062 6 7 0 5.252029 7.466609 0.949486 7 7 0 4.356812 6.058995 2.460681 8 7 0 4.951652 7.099789 3.082308 9 7 0 2.052680 7.546145 8.478881 10 7 0 -0.381767 9.414907 15.449819 11 6 0 4.559844 6.325038 1.182960 12 6 0 5.477013 7.928132 2.168050 13 6 0 4.940471 7.187617 4.534571 14 6 0 3.542870 6.931901 5.064726 15 6 0 2.414137 8.001714 4.925904 16 6 0 1.062396 7.494033 4.595299 17 6 0 0.109791 8.335872 4.151084 18 6 0 0.327121 9.769115 4.247122 19 6 0 1.611749 10.168307 4.193278 20 6 0 2.643292 9.340760 4.360042 21 6 0 3.073872 7.582666 6.296115 22 6 0 2.299751 6.919816 7.366343 23 6 0 1.022803 5.519430 8.877782 24 6 0 1.327072 6.766041 9.352730 25 6 0 0.954275 7.320380 10.668127 26 6 0 0.241037 6.558352 11.603406 27 6 0 -0.105508 7.092100 12.834207 28 6 0 0.262368 8.406718 13.145979 29 6 0 0.975678 9.178380 12.222432 30 6 0 1.316686 8.633841 10.993385 31 6 0 -0.094530 8.965114 14.422072 32 1 0 4.195751 5.673641 0.401750 33 1 0 5.998566 8.836177 2.433835 34 1 0 0.841146 6.442071 4.726855 35 1 0 -0.509961 10.399765 4.541473 36 1 0 3.695259 8.382473 6.686664 37 1 0 0.469841 4.725181 9.357381 38 1 0 -0.047638 5.538346 11.374922 39 1 0 -0.657250 6.498893 13.554557 40 1 0 1.257506 10.195581 12.470268 41 1 0 1.868531 9.222135 10.270202 42 1 0 5.320261 8.165786 4.818334 43 1 0 5.591571 6.411137 4.944995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943345 5.282079 0.000000 4 O 2.826296 4.925285 4.195808 0.000000 5 H 3.701051 5.049980 4.280761 0.977937 0.000000 6 N 7.612919 7.005544 3.892636 4.855449 4.168492 7 N 5.593534 5.932035 3.868761 2.773196 1.977612 8 N 5.646225 6.164791 2.860038 2.972226 2.558473 9 N 2.566860 5.628031 5.364738 4.193959 5.144249 10 N 9.353954 11.733148 12.328663 11.738347 12.701267 11 C 6.848805 6.458162 4.317240 4.052203 3.211434 12 C 6.916420 6.801458 2.896112 4.281316 3.817223 13 C 4.688257 6.135751 2.740761 2.421653 2.518814 14 C 3.348990 4.910507 2.960592 1.379147 1.911668 15 C 3.677945 3.694894 2.419539 2.480666 2.911819 16 C 3.537942 2.338481 3.598083 2.802449 3.115093 17 C 4.645219 1.341892 3.986076 4.126236 4.326285 18 C 5.578227 2.406736 3.566595 5.044501 5.285708 19 C 5.778941 3.573665 2.345466 4.841786 5.065185 20 C 5.095988 4.063945 1.349294 3.786198 4.021394 21 C 2.868053 4.865962 3.262760 2.399271 3.203498 22 C 1.743664 5.003530 4.684462 2.898243 3.849467 23 C 1.713994 5.962887 7.067588 4.494020 5.398830 24 C 2.543326 6.133015 6.678327 4.928692 5.885634 25 C 3.989335 7.157540 7.739607 6.384866 7.345251 26 C 4.701211 7.992311 9.068489 7.349979 8.294776 27 C 6.077617 9.085692 10.119870 8.684348 9.636419 28 C 6.764862 9.421993 10.018457 9.154038 10.116562 29 C 6.303063 8.735612 8.842056 8.410840 9.366017 30 C 4.986522 7.592644 7.623018 7.025032 7.979304 31 C 8.198426 10.685977 11.282776 10.584800 11.547623 32 H 7.361256 6.702791 5.274293 4.631969 3.698243 33 H 7.418201 7.313764 2.690172 4.967033 4.657759 34 H 2.936412 2.588765 4.475951 2.434720 2.754403 35 H 6.195028 2.678908 4.498645 6.013081 6.304044 36 H 3.745096 5.612078 3.074444 3.328886 4.064844 37 H 2.443465 6.553613 8.098390 5.259965 6.107175 38 H 4.422870 7.964364 9.393439 7.204408 8.114973 39 H 6.775225 9.823991 11.130201 9.478393 10.416752 40 H 7.130894 9.243853 8.997290 9.030888 9.970243 41 H 4.923902 7.213826 6.708884 6.577542 7.506563 42 H 5.270354 6.515866 2.260057 3.356429 3.554591 43 H 4.715477 6.955886 3.797527 2.586103 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613575 6.142172 0.000000 10 N 15.677856 14.227929 13.666033 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190171 14.592504 13 C 3.609396 2.432173 1.454960 4.901577 12.346241 14 C 4.488022 2.864527 2.437794 3.775502 11.376214 15 C 4.914455 3.691269 3.263633 3.600256 10.980300 16 C 5.553893 4.179605 4.191764 4.008191 11.117372 17 C 6.119514 5.106742 5.110166 4.809191 11.360782 18 C 6.358510 5.761490 5.465197 5.082021 11.230691 19 C 5.574315 5.236765 4.669583 5.043465 11.456501 20 C 4.685066 4.160974 3.461659 4.531479 11.495200 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084560 5.388694 5.041620 1.300413 8.874604 23 C 9.194332 7.251616 7.177807 2.308104 7.767833 24 C 9.301107 7.561717 7.250322 1.377926 6.863754 25 C 10.627514 8.973879 8.577432 2.459728 5.388565 26 C 11.808513 10.038843 9.751521 3.744388 4.831427 27 C 13.041858 11.339737 10.985193 4.881884 3.509013 28 C 13.211168 11.681261 11.179218 5.072238 2.595965 29 C 12.177712 10.791404 10.181885 4.223541 3.509220 30 C 10.850312 9.416965 8.840331 2.836812 4.832660 31 C 14.571952 13.089493 12.551241 6.476535 1.158051 32 H 2.151853 2.100866 3.129006 8.563824 16.167719 33 H 2.153213 3.226270 2.128753 7.333265 14.507219 34 H 5.896955 4.200262 4.475868 4.094447 11.194428 35 H 7.396370 6.845251 6.545855 5.496677 10.953465 36 H 6.014778 4.867764 4.026808 2.570905 9.720131 37 H 10.053729 8.028205 8.068578 3.351863 7.735410 38 H 11.853033 9.956603 9.808081 4.102395 5.634195 39 H 13.955067 12.182299 11.894910 5.848329 3.488703 40 H 12.495276 11.265384 10.552935 4.856231 3.489182 41 H 10.070038 8.785534 8.104061 2.460017 5.650614 42 H 3.932110 3.305349 2.070268 4.945771 12.128557 43 H 4.146493 2.796506 2.086466 5.128386 12.452097 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537058 0.000000 14 C 4.058403 3.622722 1.516490 0.000000 15 C 4.628707 4.122181 2.682957 1.561349 0.000000 16 C 5.024216 5.056562 3.890635 2.586331 1.481297 17 C 5.714559 5.736352 4.980062 3.819936 2.453979 18 C 6.258330 5.850909 5.294313 4.365696 2.817815 19 C 5.702981 4.905119 4.481225 3.868200 2.423776 20 C 4.781381 3.851016 3.153334 2.666163 1.471651 21 C 5.471206 4.789086 2.596785 1.469616 1.577444 22 C 6.610296 6.175269 3.881244 2.615900 2.671953 23 C 8.507053 8.406089 6.082307 4.783849 4.869794 24 C 8.797184 8.378072 6.037303 4.829518 4.722858 25 C 10.196040 9.647581 7.316276 6.184645 5.963937 26 C 11.282386 10.877393 8.511702 7.334574 7.169009 27 C 12.573999 12.067742 9.713649 8.584938 8.349687 28 C 12.880820 12.162914 9.875586 8.845531 8.506690 29 C 11.952312 11.086737 8.876144 7.929054 7.529478 30 C 10.587403 9.782274 7.545837 6.557552 6.198251 31 C 14.279611 13.501055 11.237144 10.243269 9.869081 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872352 4.071646 4.444645 34 H 5.138249 5.499738 4.171004 2.766478 2.224052 35 H 7.320242 6.898258 6.326543 5.359601 3.801155 36 H 5.938965 4.878416 2.758575 2.181298 2.210549 37 H 9.279485 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999970 8.625064 7.392720 7.329281 39 H 13.427760 13.012473 10.638091 9.481864 9.281463 40 H 12.381029 11.361393 9.251344 8.409313 7.941554 41 H 9.910313 8.963283 6.817150 5.928369 5.508959 42 H 4.145182 2.665531 1.087004 2.177682 2.912739 43 H 3.901895 3.166357 1.093298 2.117240 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369700 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635652 3.735539 4.064919 3.639404 2.650410 22 C 3.088601 4.139931 4.662543 4.592861 3.875156 23 C 4.715961 5.577420 6.323513 6.625971 6.135025 24 C 4.820081 5.568057 6.007128 6.186792 5.769623 25 C 6.076273 6.649528 6.900647 7.103987 6.835689 26 C 7.117843 7.662500 8.026912 8.355873 8.122742 27 C 8.330976 8.774392 9.005088 9.331542 9.188245 28 C 8.636386 8.996468 9.002776 9.223604 9.150624 29 C 7.811383 8.161265 8.023414 8.114916 8.038935 30 C 6.503794 6.954313 6.912319 6.977328 6.801533 31 C 10.003401 10.292274 10.215372 10.439697 10.434617 32 H 5.542346 6.151426 6.821003 6.422988 5.614800 33 H 5.553291 6.154422 6.026911 4.910638 3.901633 34 H 1.082997 2.110183 3.400527 3.842312 3.432882 35 H 3.304313 2.190012 1.088609 2.162514 3.331278 36 H 3.477801 4.391687 4.383890 3.707720 2.727291 37 H 5.540316 6.346043 7.181671 7.589436 7.141489 38 H 7.142841 7.748211 8.297312 8.704373 8.420689 39 H 9.176917 9.611876 9.914217 10.307594 10.173932 40 H 8.327759 8.601430 8.286593 8.284612 8.272054 41 H 5.986711 6.428237 6.241204 6.155500 5.961905 42 H 4.316296 5.255773 5.275262 4.260733 2.959182 43 H 4.669944 5.863856 6.283110 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208858 4.267804 2.792600 29 C 6.486136 5.516873 4.957502 3.765375 2.422496 30 C 5.124161 4.130343 3.776467 2.486068 1.400827 31 C 8.830692 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324843 9.051768 9.462701 10.891162 33 H 5.004231 6.456261 8.791103 8.601129 9.774767 34 H 2.957802 3.053303 4.256109 4.662595 6.006907 35 H 4.884534 5.290030 6.706014 6.302923 7.011597 36 H 1.085515 2.132785 4.487765 3.915235 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302171 4.846380 2.716967 2.736115 2.163107 39 H 8.232911 6.871319 5.064993 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476918 6.202063 7.348240 43 H 3.088173 4.117980 6.093899 6.143292 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722521 32 H 11.912161 13.231737 13.614573 12.742865 11.368137 33 H 11.064296 12.184796 12.158882 11.007413 9.758424 34 H 6.903665 8.188275 8.664667 7.980549 6.655779 35 H 8.074116 8.937207 8.866016 7.918083 6.934140 36 H 6.279603 7.341878 7.314922 6.218868 4.926322 37 H 2.908177 4.245192 5.286798 5.319339 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626677 9.738891 9.746281 8.644155 7.374208 43 H 8.543086 9.755003 9.981928 9.051254 7.732922 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448430 4.169070 0.000000 34 H 10.061733 5.527242 6.130959 0.000000 35 H 9.992850 7.849668 7.017682 4.186072 0.000000 36 H 8.633569 6.862100 4.857738 3.968875 5.133730 37 H 6.629226 9.746041 9.767425 4.952510 7.506923 38 H 4.585855 11.765848 11.286067 6.767825 8.398998 39 H 2.674226 14.043825 13.169406 8.954147 9.822128 40 H 2.674246 13.218561 11.182827 8.615256 8.125972 41 H 4.599750 10.742165 8.866498 6.285934 6.313665 42 H 11.053989 5.194375 2.568143 4.800212 6.249704 43 H 11.343259 4.809708 3.514596 4.755531 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639134 2.235955 0.000000 39 H 8.346267 4.693898 2.458676 0.000000 40 H 6.532999 6.343167 4.959136 4.302032 0.000000 41 H 4.108979 4.797101 4.296791 4.958086 2.482185 42 H 2.485607 7.481129 8.871676 10.715912 8.898210 43 H 3.242773 6.967333 8.596884 10.638611 9.472902 41 42 43 41 H 0.000000 42 H 6.538591 0.000000 43 H 7.079588 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276405 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664497057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000231 -0.000154 0.000104 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2378 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3284 2625. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000449 -0.000000198 -0.000001132 2 9 0.000000089 0.000001913 -0.000000080 3 9 0.000000328 0.000000951 0.000001170 4 8 -0.000000211 0.000000468 -0.000001205 5 1 -0.000000315 0.000001225 -0.000000718 6 7 0.000000556 0.000002385 -0.000000374 7 7 0.000000109 0.000001734 -0.000000540 8 7 0.000000161 0.000001111 -0.000000486 9 7 -0.000000068 -0.000000651 0.000000066 10 7 -0.000000212 -0.000003569 0.000000661 11 6 -0.000000123 0.000002197 0.000000014 12 6 0.000000205 0.000001553 0.000000926 13 6 -0.000000179 0.000000565 0.000000028 14 6 0.000000093 0.000001331 -0.000000335 15 6 0.000000104 0.000000254 0.000000316 16 6 -0.000000138 0.000001521 -0.000000198 17 6 0.000000621 0.000001808 0.000000247 18 6 0.000000559 0.000001612 0.000000890 19 6 0.000000495 0.000001353 0.000001149 20 6 0.000001034 0.000001378 0.000000748 21 6 0.000000227 0.000000232 0.000000317 22 6 -0.000000271 -0.000000332 -0.000000489 23 6 -0.000000476 -0.000000539 -0.000000853 24 6 -0.000000429 -0.000001049 -0.000000500 25 6 -0.000000265 -0.000001360 -0.000000116 26 6 -0.000000402 -0.000001988 -0.000000924 27 6 -0.000000565 -0.000002024 -0.000000046 28 6 -0.000000236 -0.000002929 -0.000000001 29 6 -0.000000086 -0.000002085 0.000000875 30 6 -0.000000090 -0.000002163 0.000000279 31 6 -0.000000188 -0.000003069 0.000000740 32 1 0.000000084 0.000002740 -0.000000831 33 1 0.000000540 0.000001431 0.000000826 34 1 -0.000000037 0.000001223 -0.000000670 35 1 0.000000778 0.000001642 0.000001227 36 1 0.000000171 -0.000000166 0.000000433 37 1 -0.000000730 -0.000000902 -0.000001522 38 1 -0.000000610 -0.000001683 -0.000001140 39 1 -0.000000585 -0.000002635 -0.000000721 40 1 0.000000141 -0.000002509 0.000001142 41 1 0.000000151 -0.000001458 0.000000709 42 1 0.000000272 0.000000426 0.000000454 43 1 -0.000000051 0.000000257 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 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 0.000000296 RMS 0.000000087 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 42 DE= -9.69D-11 DEPred=-1.22D-10 R= 7.92D-01 Trust test= 7.92D-01 RLast= 5.25D-04 DXMaxT set to 3.37D-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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00006 0.00108 0.00143 0.00274 0.00753 Eigenvalues --- 0.01115 0.01373 0.01491 0.01538 0.01746 Eigenvalues --- 0.01807 0.01870 0.01967 0.02009 0.02075 Eigenvalues --- 0.02101 0.02145 0.02153 0.02179 0.02185 Eigenvalues --- 0.02206 0.02207 0.02224 0.02256 0.02342 Eigenvalues --- 0.02437 0.02514 0.02552 0.02583 0.02670 Eigenvalues --- 0.02978 0.03297 0.04221 0.05048 0.05665 Eigenvalues --- 0.05781 0.05868 0.06608 0.06764 0.07238 Eigenvalues --- 0.08496 0.08636 0.09223 0.09909 0.12427 Eigenvalues --- 0.13051 0.14849 0.15614 0.15900 0.15973 Eigenvalues --- 0.16001 0.16008 0.16027 0.16091 0.16280 Eigenvalues --- 0.16372 0.16652 0.17811 0.19416 0.20987 Eigenvalues --- 0.21985 0.22134 0.22732 0.22952 0.23854 Eigenvalues --- 0.23893 0.24089 0.24619 0.24690 0.25038 Eigenvalues --- 0.25211 0.26061 0.26222 0.27830 0.28361 Eigenvalues --- 0.29865 0.30484 0.31230 0.32240 0.32671 Eigenvalues --- 0.33410 0.34210 0.34400 0.34874 0.34984 Eigenvalues --- 0.35099 0.35221 0.35313 0.35369 0.35435 Eigenvalues --- 0.35471 0.35591 0.35630 0.35864 0.35952 Eigenvalues --- 0.36227 0.37063 0.38637 0.40154 0.42175 Eigenvalues --- 0.42535 0.43905 0.45796 0.46036 0.46557 Eigenvalues --- 0.46814 0.47766 0.48167 0.49455 0.50712 Eigenvalues --- 0.51103 0.51726 0.52183 0.52553 0.53627 Eigenvalues --- 0.55086 0.56277 0.57119 0.58428 0.61661 Eigenvalues --- 0.64539 0.67996 1.30059 Eigenvalue 1 is 5.70D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50848 0.50597 0.47895 0.47645 0.06167 D83 D92 D4 D99 D84 1 0.05922 0.05918 -0.04920 -0.04532 0.03089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.32657153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75802 0.24198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54980 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 -0.00001 -0.00000 -0.00001 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 -0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15228 -0.00000 0.00000 -0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28797 0.00000 -0.00000 0.00000 -0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27982 D50 2.87683 -0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 0.00000 -0.00000 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00000 -0.00000 -0.82525 D53 0.05977 0.00000 0.00001 -0.00000 0.00000 0.05977 D54 3.06511 0.00000 0.00001 -0.00000 0.00000 3.06511 D55 -2.48636 0.00000 0.00001 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22668 -0.00000 0.00001 -0.00000 0.00000 1.22669 D58 -2.05116 -0.00000 0.00001 -0.00000 0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00001 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65756 -0.00000 0.00000 -0.00001 -0.00001 2.65755 D73 2.74810 -0.00000 -0.00001 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11254 0.00000 -0.00001 0.00004 0.00002 -0.11251 D76 3.01608 0.00000 -0.00001 0.00003 0.00002 3.01610 D77 1.20739 -0.00000 -0.00001 0.00003 0.00002 1.20741 D78 -1.94717 -0.00000 -0.00001 0.00003 0.00002 -1.94716 D79 -2.72965 0.00000 -0.00001 0.00003 0.00002 -2.72964 D80 0.39896 -0.00000 -0.00001 0.00003 0.00002 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 -0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13995 -0.00000 0.00001 0.00000 0.00001 -3.13994 D84 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11815 0.00000 0.00006 0.00001 0.00007 -3.11808 D86 0.02445 0.00000 0.00006 0.00001 0.00007 0.02451 D87 0.02603 0.00000 0.00006 0.00001 0.00007 0.02610 D88 -3.11456 -0.00000 0.00006 0.00001 0.00007 -3.11449 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00001 0.00000 0.00001 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00001 -0.00000 0.00001 -3.13831 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00001 -0.00000 -0.00001 3.13906 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000052 0.000004 NO Predicted change in Energy=-7.931811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662885 5.297837 7.303303 2 9 0 -1.115645 7.886376 3.839884 3 9 0 3.871888 9.625127 3.880108 4 8 0 3.127792 5.625979 4.908662 5 1 0 3.270916 5.387740 3.971049 6 7 0 5.252012 7.466609 0.949474 7 7 0 4.356783 6.058995 2.460664 8 7 0 4.951645 7.099773 3.082295 9 7 0 2.052693 7.546134 8.478882 10 7 0 -0.381822 9.414927 15.449788 11 6 0 4.559810 6.325047 1.182943 12 6 0 5.477012 7.928116 2.168042 13 6 0 4.940475 7.187590 4.534560 14 6 0 3.542875 6.931888 5.064722 15 6 0 2.414154 8.001715 4.925916 16 6 0 1.062404 7.494055 4.595318 17 6 0 0.109805 8.335909 4.151119 18 6 0 0.327155 9.769148 4.247167 19 6 0 1.611788 10.168322 4.193313 20 6 0 2.643322 9.340763 4.360061 21 6 0 3.073893 7.582650 6.296119 22 6 0 2.299768 6.919802 7.366346 23 6 0 1.022818 5.519418 8.877785 24 6 0 1.327083 6.766031 9.352731 25 6 0 0.954276 7.320375 10.668123 26 6 0 0.241103 6.558322 11.603431 27 6 0 -0.105456 7.092077 12.834226 28 6 0 0.262340 8.406726 13.145961 29 6 0 0.975586 9.178412 12.222385 30 6 0 1.316608 8.633866 10.993345 31 6 0 -0.094573 8.965129 14.422047 32 1 0 4.195701 5.673663 0.401729 33 1 0 5.998583 8.836150 2.433832 34 1 0 0.841142 6.442094 4.726868 35 1 0 -0.509914 10.399808 4.541536 36 1 0 3.695292 8.382447 6.686670 37 1 0 0.469849 4.725171 9.357382 38 1 0 -0.047504 5.538290 11.374979 39 1 0 -0.657147 6.498850 13.554600 40 1 0 1.257353 10.195637 12.470192 41 1 0 1.868404 9.222180 10.270139 42 1 0 5.320280 8.165752 4.818327 43 1 0 5.591568 6.411099 4.944973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139653 0.000000 3 F 5.943349 5.282079 0.000000 4 O 2.826294 4.925286 4.195806 0.000000 5 H 3.701050 5.049980 4.280758 0.977937 0.000000 6 N 7.612920 7.005550 3.892628 4.855450 4.168495 7 N 5.593533 5.932035 3.868752 2.773196 1.977613 8 N 5.646223 6.164795 2.860034 2.972226 2.558474 9 N 2.566860 5.628005 5.364738 4.193960 5.144248 10 N 9.353955 11.733066 12.328655 11.738350 12.701267 11 C 6.848806 6.458163 4.317229 4.052204 3.211436 12 C 6.916419 6.801465 2.896108 4.281317 3.817225 13 C 4.688252 6.135753 2.740761 2.421652 2.518815 14 C 3.348989 4.910508 2.960591 1.379147 1.911668 15 C 3.677952 3.694895 2.419539 2.480666 2.911817 16 C 3.537956 2.338481 3.598083 2.802449 3.115092 17 C 4.645234 1.341892 3.986075 4.126238 4.326285 18 C 5.578240 2.406737 3.566596 5.044502 5.285708 19 C 5.778951 3.573664 2.345466 4.841784 5.065182 20 C 5.095996 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203498 22 C 1.743664 5.003523 4.684464 2.898243 3.849466 23 C 1.713995 5.962883 7.067590 4.494020 5.398829 24 C 2.543326 6.132990 6.678328 4.928693 5.885633 25 C 3.989335 7.157498 7.739605 6.384868 7.345250 26 C 4.701211 7.992319 9.068496 7.349978 8.294775 27 C 6.077617 9.085680 10.119874 8.684348 9.636419 28 C 6.764862 9.421925 10.018451 9.154041 10.116562 29 C 6.303063 8.735498 8.842042 8.410845 9.366018 30 C 4.986522 7.592536 7.623004 7.025037 7.979304 31 C 8.198427 10.685901 11.282770 10.584803 11.547623 32 H 7.361259 6.702790 5.274281 4.631970 3.698246 33 H 7.418200 7.313774 2.690173 4.967034 4.657761 34 H 2.936427 2.588765 4.475950 2.434721 2.754402 35 H 6.195040 2.678911 4.498645 6.013080 6.304043 36 H 3.745094 5.612076 3.074448 3.328886 4.064844 37 H 2.443464 6.553609 8.098393 5.259964 6.107173 38 H 4.422871 7.964426 9.393453 7.204404 8.114971 39 H 6.775226 9.824009 11.130209 9.478391 10.416750 40 H 7.130894 9.243702 8.997268 9.030895 9.970243 41 H 4.923903 7.213675 6.708861 6.577549 7.506564 42 H 5.270350 6.515868 2.260060 3.356429 3.554592 43 H 4.715466 6.955887 3.797527 2.586102 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142175 0.000000 10 N 15.677855 14.227931 13.666042 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190172 14.592510 13 C 3.609396 2.432173 1.454960 4.901583 12.346258 14 C 4.488022 2.864526 2.437794 3.775503 11.376217 15 C 4.914455 3.691266 3.263633 3.600247 10.980279 16 C 5.553895 4.179603 4.191766 4.008174 11.117331 17 C 6.119518 5.106740 5.110169 4.809167 11.360718 18 C 6.358512 5.761487 5.465199 5.081996 11.230621 19 C 5.574314 5.236759 4.669583 5.043448 11.456453 20 C 4.685063 4.160969 3.461658 4.531470 11.495175 21 C 5.774450 4.321811 3.753370 2.410111 9.954339 22 C 7.084560 5.388694 5.041621 1.300413 8.874605 23 C 9.194333 7.251615 7.177807 2.308104 7.767833 24 C 9.301107 7.561717 7.250324 1.377926 6.863754 25 C 10.627514 8.973880 8.577436 2.459728 5.388565 26 C 11.808513 10.038842 9.751520 3.744387 4.831427 27 C 13.041858 11.339737 10.985194 4.881884 3.509013 28 C 13.211167 11.681262 11.179225 5.072239 2.595965 29 C 12.177709 10.791407 10.181897 4.223542 3.509220 30 C 10.850310 9.416967 8.840342 2.836813 4.832661 31 C 14.571951 13.089495 12.551249 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167710 33 H 2.153213 3.226270 2.128753 7.333268 14.507228 34 H 5.896958 4.200260 4.475869 4.094432 11.194391 35 H 7.396374 6.845249 6.545857 5.496645 10.953372 36 H 6.014777 4.867764 4.026809 2.570910 9.720140 37 H 10.053729 8.028204 8.068577 3.351863 7.735410 38 H 11.853034 9.956600 9.808074 4.102394 5.634195 39 H 13.955067 12.182298 11.894907 5.848328 3.488703 40 H 12.495273 11.265387 10.552952 4.856232 3.489183 41 H 10.070036 8.785538 8.104078 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945778 12.128577 43 H 4.146494 2.796509 2.086466 5.128396 12.452129 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628704 4.122183 2.682957 1.561348 0.000000 16 C 5.024215 5.056565 3.890636 2.586331 1.481298 17 C 5.714558 5.736358 4.980063 3.819936 2.453980 18 C 6.258328 5.850914 5.294314 4.365695 2.817815 19 C 5.702976 4.905121 4.481224 3.868198 2.423774 20 C 4.781375 3.851015 3.153333 2.666162 1.471652 21 C 5.471205 4.789087 2.596785 1.469616 1.577443 22 C 6.610295 6.175269 3.881244 2.615900 2.671950 23 C 8.507053 8.406089 6.082306 4.783849 4.869794 24 C 8.797182 8.378073 6.037308 4.829519 4.722851 25 C 10.196038 9.647584 7.316284 6.184647 5.963925 26 C 11.282385 10.877392 8.511699 7.334573 7.169013 27 C 12.573998 12.067742 9.713650 8.584938 8.349685 28 C 12.880816 12.162918 9.875600 8.845534 8.506672 29 C 11.952307 11.086744 8.876169 7.929059 7.529446 30 C 10.587398 9.782281 7.545862 6.557557 6.198219 31 C 14.279608 13.501059 11.237160 10.243272 9.869062 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138249 5.499741 4.171004 2.766479 2.224051 35 H 7.320241 6.898263 6.326542 5.359598 3.801154 36 H 5.938964 4.878416 2.758576 2.181299 2.210549 37 H 9.279484 9.328298 7.022080 5.721889 5.844138 38 H 11.212667 10.999965 8.625048 7.392717 7.329299 39 H 13.427760 13.012471 10.638085 9.481863 9.281469 40 H 12.381022 11.361403 9.251379 8.409320 7.941510 41 H 9.910307 8.963294 6.817188 5.928377 5.508911 42 H 4.145181 2.665530 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735537 4.064917 3.639402 2.650410 22 C 3.088597 4.139925 4.662537 4.592857 3.875155 23 C 4.715961 5.577418 6.323510 6.625970 6.135026 24 C 4.820067 5.568038 6.007108 6.186778 5.769617 25 C 6.076250 6.649494 6.900612 7.103962 6.835677 26 C 7.117849 7.662507 8.026919 8.355879 8.122748 27 C 8.330972 8.774384 9.005079 9.331537 9.188245 28 C 8.636351 8.996414 9.002718 9.223564 9.150603 29 C 7.811322 8.161172 8.023312 8.114842 8.038896 30 C 6.503733 6.954222 6.912221 6.977257 6.801494 31 C 10.003362 10.292213 10.215307 10.439652 10.434593 32 H 5.542343 6.151424 6.821000 6.422980 5.614792 33 H 5.553297 6.154431 6.026920 4.910645 3.901636 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391685 4.383887 3.707717 2.727291 37 H 5.540315 6.346040 7.181668 7.589434 7.141490 38 H 7.142878 7.748262 8.297363 8.704410 8.420713 39 H 9.176928 9.611891 9.914232 10.307607 10.173942 40 H 8.327677 8.601304 8.286453 8.284509 8.271998 41 H 5.986622 6.428107 6.241059 6.155392 5.961844 42 H 4.316298 5.255775 5.275263 4.260733 2.959182 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019859 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450118 6.306029 5.208858 4.267804 2.792600 29 C 6.486138 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830693 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462698 10.891158 33 H 5.004232 6.456262 8.791103 8.601132 9.774771 34 H 2.957802 3.053300 4.256108 4.662583 6.006886 35 H 4.884528 5.290019 6.706007 6.302895 7.011549 36 H 1.085515 2.132786 4.487766 3.915239 4.949054 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716968 2.736115 2.163107 39 H 8.232911 6.871319 5.064994 4.654488 3.406367 40 H 6.945985 6.153615 5.901477 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202069 7.348249 43 H 3.088173 4.117982 6.093897 6.143300 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231735 13.614566 12.742853 11.368126 33 H 11.064295 12.184797 12.158890 11.007426 9.758436 34 H 6.903671 8.188271 8.664636 7.980494 6.655725 35 H 8.074119 8.937191 8.865939 7.917952 6.934016 36 H 6.279601 7.341879 7.314929 6.218883 4.926337 37 H 2.908179 4.245193 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626674 9.738893 9.746297 8.644185 7.374236 43 H 8.543080 9.755005 9.981953 9.051300 7.732967 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061698 5.527240 6.130964 0.000000 35 H 9.992763 7.849666 7.017690 4.186072 0.000000 36 H 8.633577 6.862098 4.857739 3.968875 5.133722 37 H 6.629227 9.746041 9.767425 4.952509 7.506917 38 H 4.585855 11.765854 11.286060 6.767860 8.399054 39 H 2.674226 14.043826 13.169404 8.954158 9.822142 40 H 2.674246 13.218545 11.182844 8.615184 8.125793 41 H 4.599749 10.742150 8.866516 6.285857 6.313485 42 H 11.054007 5.194374 2.568141 4.800213 6.249703 43 H 11.343289 4.809711 3.514593 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235959 0.000000 39 H 8.346264 4.693900 2.458676 0.000000 40 H 6.533020 6.343166 4.959136 4.302033 0.000000 41 H 4.109005 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481129 8.871659 10.715907 8.898250 43 H 3.242773 6.967331 8.596853 10.638599 9.472966 41 42 43 41 H 0.000000 42 H 6.538635 0.000000 43 H 7.079655 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672721363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000028 0.000026 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2429 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2014 754. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000452 -0.000000174 -0.000001172 2 9 0.000000160 0.000002022 -0.000000097 3 9 0.000000536 0.000001099 0.000001074 4 8 -0.000000182 0.000000652 -0.000000984 5 1 -0.000000266 0.000001203 -0.000000914 6 7 0.000000468 0.000002365 0.000000021 7 7 -0.000000005 0.000001647 -0.000000598 8 7 0.000000187 0.000001263 -0.000000140 9 7 -0.000000270 -0.000000599 0.000000051 10 7 -0.000000187 -0.000003569 0.000000676 11 6 0.000000002 0.000002183 -0.000000228 12 6 0.000000317 0.000001602 0.000000473 13 6 -0.000000013 0.000000616 -0.000000038 14 6 -0.000000097 0.000000903 -0.000000234 15 6 0.000000198 0.000000588 0.000000061 16 6 0.000000036 0.000001363 -0.000000110 17 6 0.000000443 0.000001702 0.000000312 18 6 0.000000644 0.000001554 0.000000928 19 6 0.000000590 0.000001604 0.000001150 20 6 0.000000592 0.000001046 0.000000906 21 6 0.000000213 0.000000189 0.000000171 22 6 -0.000000179 -0.000000332 -0.000000351 23 6 -0.000000548 -0.000000559 -0.000000911 24 6 -0.000000240 -0.000001038 -0.000000441 25 6 -0.000000309 -0.000001493 -0.000000142 26 6 -0.000000396 -0.000001905 -0.000000860 27 6 -0.000000498 -0.000002195 -0.000000216 28 6 -0.000000244 -0.000002772 0.000000157 29 6 -0.000000029 -0.000002209 0.000000703 30 6 -0.000000077 -0.000001991 0.000000365 31 6 -0.000000229 -0.000003102 0.000000652 32 1 0.000000068 0.000002714 -0.000000809 33 1 0.000000510 0.000001401 0.000000836 34 1 -0.000000050 0.000001293 -0.000000643 35 1 0.000000686 0.000001628 0.000001151 36 1 0.000000154 -0.000000174 0.000000494 37 1 -0.000000741 -0.000000844 -0.000001449 38 1 -0.000000640 -0.000001724 -0.000001170 39 1 -0.000000633 -0.000002607 -0.000000707 40 1 0.000000155 -0.000002488 0.000001183 41 1 0.000000152 -0.000001508 0.000000719 42 1 0.000000240 0.000000393 0.000000468 43 1 -0.000000065 0.000000254 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000053 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 43 DE= 2.50D-11 DEPred=-7.93D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.49D-04 DXMaxT set to 1.69D-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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00004 0.00131 0.00190 0.00269 0.00718 Eigenvalues --- 0.01150 0.01234 0.01492 0.01535 0.01736 Eigenvalues --- 0.01807 0.01871 0.01965 0.02008 0.02075 Eigenvalues --- 0.02101 0.02145 0.02154 0.02174 0.02184 Eigenvalues --- 0.02206 0.02211 0.02224 0.02258 0.02350 Eigenvalues --- 0.02408 0.02513 0.02549 0.02571 0.02683 Eigenvalues --- 0.02985 0.03298 0.04256 0.05028 0.05654 Eigenvalues --- 0.05775 0.05870 0.06608 0.06750 0.07240 Eigenvalues --- 0.08328 0.08620 0.09196 0.09700 0.12512 Eigenvalues --- 0.13137 0.14620 0.15616 0.15898 0.15974 Eigenvalues --- 0.16000 0.16008 0.16031 0.16087 0.16281 Eigenvalues --- 0.16319 0.16639 0.17866 0.19365 0.20952 Eigenvalues --- 0.22005 0.22143 0.22732 0.22947 0.23868 Eigenvalues --- 0.23992 0.24114 0.24609 0.24705 0.25024 Eigenvalues --- 0.25246 0.26056 0.26316 0.27810 0.28395 Eigenvalues --- 0.29810 0.30557 0.31193 0.32297 0.32770 Eigenvalues --- 0.33417 0.34263 0.34380 0.34927 0.34989 Eigenvalues --- 0.35092 0.35218 0.35316 0.35378 0.35435 Eigenvalues --- 0.35474 0.35592 0.35634 0.35879 0.35953 Eigenvalues --- 0.36291 0.37106 0.38611 0.40170 0.42180 Eigenvalues --- 0.42539 0.44188 0.45801 0.45947 0.46555 Eigenvalues --- 0.46782 0.47647 0.48216 0.49538 0.50597 Eigenvalues --- 0.50998 0.51499 0.52186 0.52699 0.53538 Eigenvalues --- 0.55020 0.56184 0.57002 0.58440 0.61726 Eigenvalues --- 0.64535 0.67911 1.29983 Eigenvalue 1 is 4.24D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50670 0.50413 0.47803 0.47545 0.06215 D90 D92 D4 D99 D84 1 0.06117 0.05861 -0.05168 -0.04512 0.03463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.78722935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29995 0.70005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00001 -0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 -0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00000 -2.86868 D48 0.28797 0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00001 -0.00000 2.87682 D51 2.30129 -0.00000 0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 -0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00001 0.00001 1.22669 D58 -2.05116 -0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00000 2.74809 D74 -0.25173 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00002 -0.00002 -0.00003 -0.11255 D76 3.01610 -0.00000 -0.00001 -0.00002 -0.00003 3.01607 D77 1.20741 -0.00000 -0.00001 -0.00002 -0.00003 1.20738 D78 -1.94716 -0.00000 -0.00001 -0.00002 -0.00003 -1.94719 D79 -2.72964 -0.00000 -0.00001 -0.00002 -0.00003 -2.72967 D80 0.39898 -0.00000 -0.00001 -0.00002 -0.00003 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00001 -3.13710 D83 -3.13994 0.00000 -0.00001 0.00000 -0.00001 -3.13995 D84 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11808 -0.00000 -0.00005 0.00000 -0.00004 -3.11812 D86 0.02451 -0.00000 -0.00005 0.00000 -0.00005 0.02447 D87 0.02610 -0.00000 -0.00005 0.00000 -0.00005 0.02605 D88 -3.11449 -0.00000 -0.00005 -0.00000 -0.00005 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00001 -0.00000 -0.00001 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00001 0.00000 -0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.001487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662841 5.297861 7.303289 2 9 0 -1.115652 7.886325 3.839827 3 9 0 3.871858 9.625135 3.880088 4 8 0 3.127802 5.625986 4.908675 5 1 0 3.270939 5.387740 3.971065 6 7 0 5.252044 7.466605 0.949494 7 7 0 4.356818 6.058992 2.460686 8 7 0 4.951658 7.099786 3.082314 9 7 0 2.052673 7.546148 8.478879 10 7 0 -0.381743 9.414897 15.449831 11 6 0 4.559856 6.325034 1.182966 12 6 0 5.477023 7.928127 2.168059 13 6 0 4.940469 7.187617 4.534578 14 6 0 3.542866 6.931902 5.064726 15 6 0 2.414134 8.001713 4.925897 16 6 0 1.062393 7.494034 4.595287 17 6 0 0.109790 8.335874 4.151074 18 6 0 0.327121 9.769117 4.247117 19 6 0 1.611749 10.168305 4.193274 20 6 0 2.643292 9.340760 4.360035 21 6 0 3.073862 7.582669 6.296112 22 6 0 2.299738 6.919820 7.366338 23 6 0 1.022781 5.519439 8.877775 24 6 0 1.327061 6.766046 9.352726 25 6 0 0.954271 7.320382 10.668126 26 6 0 0.241053 6.558346 11.603413 27 6 0 -0.105485 7.092091 12.834218 28 6 0 0.262379 8.406714 13.145984 29 6 0 0.975669 9.178384 12.222430 30 6 0 1.316670 8.633848 10.993379 31 6 0 -0.094511 8.965107 14.422082 32 1 0 4.195766 5.673638 0.401754 33 1 0 5.998577 8.836172 2.433847 34 1 0 0.841143 6.442071 4.726837 35 1 0 -0.509959 10.399768 4.541475 36 1 0 3.695248 8.382477 6.686662 37 1 0 0.469811 4.725193 9.357371 38 1 0 -0.047609 5.538335 11.374935 39 1 0 -0.657211 6.498877 13.554575 40 1 0 1.257488 10.195589 12.470261 41 1 0 1.868501 9.222148 10.270189 42 1 0 5.320257 8.165788 4.818339 43 1 0 5.591568 6.411139 4.945007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139624 0.000000 3 F 5.943345 5.282076 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049983 4.280759 0.977937 0.000000 6 N 7.612920 7.005551 3.892628 4.855450 4.168495 7 N 5.593535 5.932040 3.868754 2.773197 1.977614 8 N 5.646227 6.164797 2.860035 2.972226 2.558475 9 N 2.566861 5.628038 5.364746 4.193958 5.144248 10 N 9.353954 11.733173 12.328677 11.738345 12.701266 11 C 6.848806 6.458168 4.317230 4.052204 3.211437 12 C 6.916420 6.801465 2.896107 4.281316 3.817225 13 C 4.688260 6.135753 2.740762 2.421653 2.518816 14 C 3.348992 4.910508 2.960592 1.379148 1.911668 15 C 3.677941 3.694895 2.419540 2.480665 2.911816 16 C 3.537936 2.338481 3.598081 2.802450 3.115092 17 C 4.645207 1.341892 3.986073 4.126239 4.326288 18 C 5.578214 2.406737 3.566595 5.044503 5.285711 19 C 5.778930 3.573664 2.345466 4.841785 5.065185 20 C 5.095984 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262765 2.399271 3.203497 22 C 1.743664 5.003529 4.684466 2.898243 3.849465 23 C 1.713995 5.962882 7.067591 4.494021 5.398829 24 C 2.543326 6.133019 6.678334 4.928692 5.885632 25 C 3.989334 7.157551 7.739616 6.384865 7.345249 26 C 4.701209 7.992337 9.068499 7.349976 8.294774 27 C 6.077616 9.085721 10.119882 8.684345 9.636417 28 C 6.764861 9.422014 10.018469 9.154036 10.116560 29 C 6.303063 8.735621 8.842067 8.410840 9.366016 30 C 4.986522 7.592647 7.623027 7.025031 7.979303 31 C 8.198426 10.686001 11.282790 10.584798 11.547621 32 H 7.361257 6.702797 5.274282 4.631971 3.698246 33 H 7.418202 7.313771 2.690170 4.967033 4.657760 34 H 2.936411 2.588765 4.475947 2.434721 2.754399 35 H 6.195009 2.678912 4.498645 6.013081 6.304045 36 H 3.745098 5.612075 3.074451 3.328886 4.064844 37 H 2.443465 6.553605 8.098393 5.259966 6.107174 38 H 4.422868 7.964397 9.393448 7.204404 8.114969 39 H 6.775224 9.824027 11.130213 9.478389 10.416749 40 H 7.130894 9.243857 8.997301 9.030888 9.970242 41 H 4.923903 7.213817 6.708892 6.577542 7.506563 42 H 5.270358 6.515866 2.260060 3.356429 3.554592 43 H 4.715483 6.955889 3.797528 2.586103 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142171 0.000000 10 N 15.677857 14.227928 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190169 14.592501 13 C 3.609396 2.432173 1.454960 4.901574 12.346233 14 C 4.488022 2.864527 2.437793 3.775502 11.376213 15 C 4.914454 3.691267 3.263633 3.600261 10.980310 16 C 5.553894 4.179605 4.191765 4.008200 11.117391 17 C 6.119520 5.106746 5.110171 4.809196 11.360802 18 C 6.358519 5.761495 5.465203 5.082021 11.230706 19 C 5.574321 5.236766 4.669587 5.043465 11.456514 20 C 4.685065 4.160973 3.461660 4.531483 11.495212 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084560 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561717 7.250321 1.377926 6.863753 25 C 10.627514 8.973879 8.577430 2.459728 5.388565 26 C 11.808513 10.038841 9.751517 3.744387 4.831427 27 C 13.041858 11.339736 10.985189 4.881884 3.509014 28 C 13.211168 11.681260 11.179216 5.072238 2.595965 29 C 12.177712 10.791404 10.181884 4.223541 3.509220 30 C 10.850312 9.416965 8.840330 2.836812 4.832661 31 C 14.571952 13.089493 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167722 33 H 2.153213 3.226270 2.128752 7.333263 14.507214 34 H 5.896951 4.200257 4.475865 4.094461 11.194452 35 H 7.396381 6.845256 6.545861 5.496671 10.953477 36 H 6.014777 4.867764 4.026809 2.570902 9.720127 37 H 10.053730 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956600 9.808075 4.102393 5.634196 39 H 13.955067 12.182297 11.894905 5.848328 3.488703 40 H 12.495276 11.265384 10.552935 4.856232 3.489182 41 H 10.070038 8.785534 8.104062 2.460018 5.650614 42 H 3.932108 3.305348 2.070268 4.945767 12.128549 43 H 4.146494 2.796509 2.086466 5.128379 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628705 4.122181 2.682956 1.561348 0.000000 16 C 5.024215 5.056563 3.890636 2.586332 1.481298 17 C 5.714563 5.736358 4.980063 3.819936 2.453980 18 C 6.258337 5.850917 5.294314 4.365695 2.817816 19 C 5.702984 4.905124 4.481224 3.868197 2.423774 20 C 4.781379 3.851016 3.153333 2.666162 1.471652 21 C 5.471205 4.789086 2.596784 1.469617 1.577444 22 C 6.610295 6.175268 3.881243 2.615900 2.671953 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037300 4.829518 4.722861 25 C 10.196040 9.647579 7.316271 6.184645 5.963942 26 C 11.282386 10.877389 8.511694 7.334572 7.169018 27 C 12.574000 12.067738 9.713640 8.584936 8.349697 28 C 12.880820 12.162911 9.875579 8.845530 8.506698 29 C 11.952312 11.086735 8.876140 7.929054 7.529484 30 C 10.587402 9.782272 7.545834 6.557552 6.198255 31 C 14.279612 13.501052 11.237136 10.243268 9.869091 32 H 1.080357 3.137543 4.463961 4.873686 5.390920 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138243 5.499735 4.171004 2.766480 2.224052 35 H 7.320250 6.898266 6.326541 5.359597 3.801154 36 H 5.938964 4.878415 2.758575 2.181299 2.210549 37 H 9.279486 9.328299 7.022082 5.721890 5.844136 38 H 11.212665 10.999964 8.625053 7.392717 7.329290 39 H 13.427760 13.012469 10.638080 9.481861 9.281474 40 H 12.381029 11.361392 9.251341 8.409313 7.941559 41 H 9.910312 8.963283 6.817151 5.928370 5.508960 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639398 2.650409 22 C 3.088603 4.139929 4.662537 4.592855 3.875156 23 C 4.715962 5.577416 6.323504 6.625963 6.135024 24 C 4.820088 5.568060 6.007126 6.186789 5.769625 25 C 6.076284 6.649537 6.900651 7.103988 6.835695 26 C 7.117862 7.662519 8.026927 8.355882 8.122752 27 C 8.330996 8.774414 9.005105 9.331554 9.188257 28 C 8.636402 8.996484 9.002787 9.223612 9.150633 29 C 7.811393 8.161272 8.023415 8.114917 8.038941 30 C 6.503801 6.954315 6.912315 6.977325 6.801537 31 C 10.003419 10.292292 10.215386 10.439708 10.434628 32 H 5.542344 6.151431 6.821010 6.422990 5.614797 33 H 5.553293 6.154428 6.026919 4.910644 3.901634 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391684 4.383883 3.707713 2.727290 37 H 5.540314 6.346035 7.181659 7.589426 7.141487 38 H 7.142863 7.748236 8.297332 8.704386 8.420700 39 H 9.176940 9.611904 9.914240 10.307611 10.173946 40 H 8.327766 8.601432 8.286589 8.284610 8.272058 41 H 5.986711 6.428229 6.241188 6.155488 5.961903 42 H 4.316296 5.255773 5.275261 4.260730 2.959180 43 H 4.669945 5.863858 6.283110 5.524523 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462702 10.891164 33 H 5.004230 6.456260 8.791102 8.601127 9.774764 34 H 2.957807 3.053312 4.256117 4.662610 6.006925 35 H 4.884524 5.290018 6.705998 6.302913 7.011594 36 H 1.085515 2.132785 4.487765 3.915233 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716965 2.736114 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901476 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751387 4.143461 6.476919 6.202061 7.348235 43 H 3.088172 4.117979 6.093899 6.143286 7.421950 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231740 13.614575 12.742866 11.368138 33 H 11.064291 12.184791 12.158878 11.007410 9.758421 34 H 6.903690 8.188301 8.664689 7.980565 6.655792 35 H 8.074126 8.937221 8.866023 7.918077 6.934127 36 H 6.279598 7.341874 7.314918 6.218866 4.926320 37 H 2.908176 4.245190 5.286797 5.319338 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626669 9.738882 9.746274 8.644151 7.374206 43 H 8.543071 9.754987 9.981914 9.051246 7.732916 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061756 5.527234 6.130958 0.000000 35 H 9.992860 7.849678 7.017690 4.186073 0.000000 36 H 8.633565 6.862099 4.857737 3.968879 5.133718 37 H 6.629225 9.746043 9.767425 4.952515 7.506904 38 H 4.585855 11.765850 11.286060 6.767852 8.399016 39 H 2.674226 14.043828 13.169399 8.954176 9.822149 40 H 2.674246 13.218562 11.182824 8.615269 8.125959 41 H 4.599750 10.742165 8.866497 6.285941 6.313639 42 H 11.053981 5.194373 2.568139 4.800212 6.249700 43 H 11.343245 4.809711 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235953 0.000000 39 H 8.346261 4.693896 2.458677 0.000000 40 H 6.532998 6.343165 4.959136 4.302033 0.000000 41 H 4.108980 4.797100 4.296791 4.958086 2.482185 42 H 2.485607 7.481131 8.871664 10.715901 8.898207 43 H 3.242772 6.967335 8.596864 10.638591 9.472896 41 42 43 41 H 0.000000 42 H 6.538592 0.000000 43 H 7.079588 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664007767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000002 -0.000013 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000461 -0.000000108 -0.000001116 2 9 0.000000267 0.000002081 -0.000000084 3 9 0.000000493 0.000001106 0.000001144 4 8 -0.000000216 0.000000681 -0.000000944 5 1 -0.000000255 0.000001193 -0.000000957 6 7 0.000000371 0.000002280 0.000000149 7 7 0.000000023 0.000001689 -0.000000675 8 7 0.000000194 0.000001309 -0.000000008 9 7 -0.000000132 -0.000000770 -0.000000132 10 7 -0.000000210 -0.000003562 0.000000686 11 6 0.000000047 0.000002182 -0.000000391 12 6 0.000000343 0.000001621 0.000000339 13 6 0.000000085 0.000000571 -0.000000035 14 6 -0.000000127 0.000000803 -0.000000180 15 6 0.000000237 0.000000792 0.000000149 16 6 0.000000134 0.000001348 -0.000000101 17 6 0.000000217 0.000001663 0.000000236 18 6 0.000000646 0.000001563 0.000000961 19 6 0.000000777 0.000001401 0.000001154 20 6 0.000000486 0.000001161 0.000000782 21 6 0.000000160 0.000000189 0.000000101 22 6 -0.000000139 -0.000000221 -0.000000322 23 6 -0.000000465 -0.000000676 -0.000000975 24 6 -0.000000373 -0.000001050 -0.000000405 25 6 -0.000000272 -0.000001551 -0.000000193 26 6 -0.000000479 -0.000001853 -0.000000617 27 6 -0.000000454 -0.000002397 -0.000000360 28 6 -0.000000251 -0.000002613 0.000000233 29 6 -0.000000011 -0.000002279 0.000000646 30 6 -0.000000078 -0.000001761 0.000000451 31 6 -0.000000201 -0.000003128 0.000000572 32 1 0.000000048 0.000002715 -0.000000797 33 1 0.000000523 0.000001391 0.000000842 34 1 -0.000000078 0.000001265 -0.000000616 35 1 0.000000650 0.000001652 0.000001173 36 1 0.000000148 -0.000000200 0.000000487 37 1 -0.000000697 -0.000000865 -0.000001510 38 1 -0.000000669 -0.000001680 -0.000001089 39 1 -0.000000623 -0.000002619 -0.000000680 40 1 0.000000123 -0.000002455 0.000001178 41 1 0.000000073 -0.000001534 0.000000765 42 1 0.000000257 0.000000393 0.000000474 43 1 -0.000000111 0.000000272 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 44 DE= 1.14D-11 DEPred=-2.00D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 1.24D-04 DXMaxT set to 8.43D-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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00006 0.00111 0.00165 0.00265 0.00676 Eigenvalues --- 0.01098 0.01319 0.01494 0.01530 0.01746 Eigenvalues --- 0.01808 0.01873 0.01971 0.02015 0.02076 Eigenvalues --- 0.02101 0.02145 0.02154 0.02179 0.02184 Eigenvalues --- 0.02205 0.02206 0.02222 0.02258 0.02343 Eigenvalues --- 0.02423 0.02512 0.02551 0.02588 0.02690 Eigenvalues --- 0.02981 0.03300 0.04179 0.05108 0.05579 Eigenvalues --- 0.05779 0.05874 0.06617 0.06769 0.07259 Eigenvalues --- 0.08420 0.08623 0.09225 0.09854 0.12343 Eigenvalues --- 0.13079 0.14821 0.15589 0.15888 0.15973 Eigenvalues --- 0.16000 0.16008 0.16033 0.16098 0.16254 Eigenvalues --- 0.16488 0.16654 0.17836 0.19299 0.20941 Eigenvalues --- 0.21995 0.22186 0.22736 0.22915 0.23863 Eigenvalues --- 0.23890 0.24089 0.24612 0.24733 0.25027 Eigenvalues --- 0.25249 0.26060 0.26459 0.27952 0.28426 Eigenvalues --- 0.29830 0.30550 0.31237 0.32319 0.32704 Eigenvalues --- 0.33448 0.34263 0.34346 0.34888 0.34986 Eigenvalues --- 0.35085 0.35241 0.35320 0.35380 0.35435 Eigenvalues --- 0.35473 0.35596 0.35644 0.35892 0.35955 Eigenvalues --- 0.36367 0.37083 0.38750 0.40180 0.42217 Eigenvalues --- 0.42542 0.44013 0.45793 0.45903 0.46557 Eigenvalues --- 0.46800 0.47755 0.48183 0.49573 0.50696 Eigenvalues --- 0.50961 0.51690 0.52091 0.52227 0.53674 Eigenvalues --- 0.55123 0.56079 0.57156 0.58464 0.61471 Eigenvalues --- 0.64542 0.68073 1.30022 Eigenvalue 1 is 5.88D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50677 0.50473 0.47727 0.47523 0.06148 D92 D83 D4 D99 D54 1 0.05946 0.05814 -0.04795 -0.04545 0.03143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.88873173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46934 0.53066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15228 -0.00000 0.00000 -0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11255 0.00000 0.00002 0.00000 0.00002 -0.11253 D76 3.01607 0.00000 0.00002 0.00000 0.00002 3.01609 D77 1.20738 0.00000 0.00002 0.00000 0.00002 1.20740 D78 -1.94719 0.00000 0.00002 0.00000 0.00002 -1.94717 D79 -2.72967 0.00000 0.00002 0.00000 0.00002 -2.72965 D80 0.39895 0.00000 0.00001 0.00000 0.00002 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11812 0.00000 0.00002 -0.00000 0.00002 -3.11810 D86 0.02447 0.00000 0.00002 -0.00000 0.00002 0.02449 D87 0.02605 0.00000 0.00003 -0.00000 0.00003 0.02608 D88 -3.11454 0.00000 0.00003 -0.00000 0.00003 -3.11452 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.322135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662867 5.297847 7.303298 2 9 0 -1.115648 7.886353 3.839861 3 9 0 3.871875 9.625130 3.880099 4 8 0 3.127798 5.625981 4.908668 5 1 0 3.270926 5.387740 3.971056 6 7 0 5.252025 7.466609 0.949483 7 7 0 4.356798 6.058994 2.460674 8 7 0 4.951651 7.099779 3.082304 9 7 0 2.052683 7.546141 8.478880 10 7 0 -0.381787 9.414914 15.449807 11 6 0 4.559829 6.325042 1.182953 12 6 0 5.477017 7.928121 2.168049 13 6 0 4.940473 7.187602 4.534568 14 6 0 3.542872 6.931894 5.064724 15 6 0 2.414146 8.001713 4.925907 16 6 0 1.062400 7.494044 4.595304 17 6 0 0.109799 8.335893 4.151100 18 6 0 0.327140 9.769134 4.247147 19 6 0 1.611771 10.168314 4.193298 20 6 0 2.643309 9.340760 4.360050 21 6 0 3.073880 7.582658 6.296116 22 6 0 2.299755 6.919810 7.366342 23 6 0 1.022802 5.519427 8.877781 24 6 0 1.327073 6.766038 9.352728 25 6 0 0.954273 7.320379 10.668123 26 6 0 0.241080 6.558334 11.603422 27 6 0 -0.105470 7.092084 12.834222 28 6 0 0.262357 8.406721 13.145971 29 6 0 0.975623 9.178400 12.222405 30 6 0 1.316636 8.633858 10.993360 31 6 0 -0.094545 8.965119 14.422062 32 1 0 4.195727 5.673654 0.401740 33 1 0 5.998580 8.836160 2.433838 34 1 0 0.841143 6.442083 4.726854 35 1 0 -0.509934 10.399789 4.541512 36 1 0 3.695272 8.382461 6.686666 37 1 0 0.469833 4.725181 9.357377 38 1 0 -0.047552 5.538311 11.374957 39 1 0 -0.657177 6.498863 13.554588 40 1 0 1.257414 10.195616 12.470223 41 1 0 1.868448 9.222166 10.270161 42 1 0 5.320271 8.165768 4.818333 43 1 0 5.591569 6.411116 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701050 5.049982 4.280758 0.977937 0.000000 6 N 7.612919 7.005549 3.892627 4.855450 4.168495 7 N 5.593534 5.932037 3.868752 2.773197 1.977614 8 N 5.646224 6.164796 2.860034 2.972226 2.558475 9 N 2.566861 5.628016 5.364740 4.193959 5.144248 10 N 9.353954 11.733111 12.328664 11.738347 12.701266 11 C 6.848805 6.458164 4.317228 4.052203 3.211437 12 C 6.916419 6.801465 2.896107 4.281316 3.817225 13 C 4.688256 6.135754 2.740762 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911668 15 C 3.677947 3.694895 2.419539 2.480665 2.911815 16 C 3.537947 2.338481 3.598082 2.802450 3.115091 17 C 4.645222 1.341892 3.986075 4.126239 4.326286 18 C 5.578227 2.406737 3.566595 5.044503 5.285709 19 C 5.778941 3.573664 2.345466 4.841785 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003524 4.684465 2.898243 3.849465 23 C 1.713995 5.962881 7.067590 4.494020 5.398828 24 C 2.543326 6.133001 6.678330 4.928692 5.885632 25 C 3.989335 7.157519 7.739609 6.384866 7.345249 26 C 4.701210 7.992323 9.068496 7.349976 8.294773 27 C 6.077616 9.085695 10.119876 8.684346 9.636417 28 C 6.764862 9.421962 10.018459 9.154038 10.116560 29 C 6.303063 8.735551 8.842053 8.410843 9.366017 30 C 4.986522 7.592583 7.623014 7.025034 7.979303 31 C 8.198426 10.685943 11.282778 10.584801 11.547622 32 H 7.361257 6.702792 5.274280 4.631970 3.698246 33 H 7.418200 7.313772 2.690171 4.967033 4.657761 34 H 2.936421 2.588765 4.475949 2.434721 2.754399 35 H 6.195025 2.678911 4.498645 6.013081 6.304043 36 H 3.745096 5.612074 3.074449 3.328886 4.064844 37 H 2.443464 6.553606 8.098392 5.259965 6.107173 38 H 4.422869 7.964409 9.393449 7.204403 8.114969 39 H 6.775224 9.824014 11.130210 9.478390 10.416749 40 H 7.130894 9.243769 8.997282 9.030892 9.970243 41 H 4.923903 7.213736 6.708874 6.577546 7.506563 42 H 5.270353 6.515868 2.260060 3.356429 3.554593 43 H 4.715474 6.955889 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142173 0.000000 10 N 15.677855 14.227929 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592505 13 C 3.609396 2.432173 1.454960 4.901579 12.346247 14 C 4.488021 2.864526 2.437793 3.775503 11.376215 15 C 4.914452 3.691264 3.263632 3.600253 10.980294 16 C 5.553893 4.179603 4.191765 4.008184 11.117358 17 C 6.119518 5.106742 5.110170 4.809177 11.360753 18 C 6.358514 5.761490 5.465201 5.082003 11.230656 19 C 5.574316 5.236762 4.669585 5.043453 11.456478 20 C 4.685062 4.160969 3.461658 4.531474 11.495191 21 C 5.774450 4.321811 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194332 7.251615 7.177808 2.308104 7.767832 24 C 9.301106 7.561717 7.250322 1.377926 6.863754 25 C 10.627513 8.973879 8.577433 2.459728 5.388565 26 C 11.808512 10.038841 9.751518 3.744387 4.831427 27 C 13.041857 11.339736 10.985192 4.881884 3.509013 28 C 13.211166 11.681260 11.179221 5.072238 2.595965 29 C 12.177709 10.791405 10.181891 4.223542 3.509220 30 C 10.850310 9.416966 8.840336 2.836812 4.832661 31 C 14.571951 13.089493 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167714 33 H 2.153213 3.226270 2.128752 7.333265 14.507221 34 H 5.896953 4.200257 4.475867 4.094444 11.194419 35 H 7.396376 6.845252 6.545859 5.496652 10.953415 36 H 6.014777 4.867764 4.026809 2.570906 9.720134 37 H 10.053729 8.028205 8.068578 3.351863 7.735409 38 H 11.853032 9.956599 9.808074 4.102393 5.634195 39 H 13.955066 12.182297 11.894906 5.848328 3.488703 40 H 12.495273 11.265385 10.552944 4.856232 3.489182 41 H 10.070036 8.785536 8.104071 2.460019 5.650614 42 H 3.932109 3.305348 2.070268 4.945774 12.128565 43 H 4.146494 2.796509 2.086466 5.128390 12.452108 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122180 2.682956 1.561348 0.000000 16 C 5.024213 5.056563 3.890636 2.586332 1.481298 17 C 5.714559 5.736357 4.980063 3.819936 2.453980 18 C 6.258331 5.850914 5.294313 4.365695 2.817815 19 C 5.702978 4.905122 4.481224 3.868198 2.423775 20 C 4.781375 3.851014 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671952 23 C 8.507053 8.406089 6.082307 4.783849 4.869793 24 C 8.797182 8.378071 6.037305 4.829518 4.722856 25 C 10.196038 9.647581 7.316278 6.184646 5.963933 26 C 11.282384 10.877390 8.511697 7.334572 7.169015 27 C 12.573998 12.067740 9.713646 8.584937 8.349690 28 C 12.880817 12.162914 9.875590 8.845532 8.506684 29 C 11.952308 11.086740 8.876156 7.929057 7.529463 30 C 10.587399 9.782276 7.545850 6.557555 6.198235 31 C 14.279608 13.501055 11.237150 10.243270 9.869076 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872351 4.071645 4.444646 34 H 5.138244 5.499737 4.171004 2.766480 2.224052 35 H 7.320244 6.898263 6.326541 5.359597 3.801154 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279484 9.328298 7.022081 5.721889 5.844137 38 H 11.212665 10.999964 8.625050 7.392716 7.329294 39 H 13.427759 13.012469 10.638083 9.481862 9.281471 40 H 12.381024 11.361398 9.251362 8.409317 7.941533 41 H 9.910308 8.963288 6.817171 5.928374 5.508933 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088599 4.139925 4.662535 4.592855 3.875155 23 C 4.715961 5.577415 6.323505 6.625965 6.135024 24 C 4.820075 5.568045 6.007112 6.186781 5.769619 25 C 6.076264 6.649511 6.900625 7.103971 6.835684 26 C 7.117853 7.662509 8.026919 8.355878 8.122749 27 C 8.330981 8.774394 9.005087 9.331542 9.188249 28 C 8.636373 8.996443 9.002745 9.223583 9.150616 29 C 7.811354 8.161214 8.023355 8.114874 8.038916 30 C 6.503763 6.954261 6.912260 6.977285 6.801513 31 C 10.003387 10.292247 10.215339 10.439675 10.434608 32 H 5.542341 6.151425 6.821003 6.422983 5.614792 33 H 5.553295 6.154429 6.026919 4.910644 3.901634 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540314 6.346036 7.181662 7.589429 7.141488 38 H 7.142869 7.748247 8.297345 8.704396 8.420705 39 H 9.176932 9.611894 9.914232 10.307606 10.173943 40 H 8.327717 8.601360 8.286511 8.284552 8.272025 41 H 5.986662 6.428159 6.241114 6.155433 5.961870 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324841 9.051768 9.462699 10.891159 33 H 5.004231 6.456261 8.791102 8.601129 9.774767 34 H 2.957805 3.053305 4.256112 4.662595 6.006903 35 H 4.884525 5.290016 6.706000 6.302899 7.011565 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348243 43 H 3.088173 4.117981 6.093899 6.143295 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231736 13.614568 12.742858 11.368130 33 H 11.064292 12.184794 12.158884 11.007418 9.758429 34 H 6.903679 8.188284 8.664660 7.980526 6.655755 35 H 8.074118 8.937200 8.865973 7.918004 6.934062 36 H 6.279600 7.341876 7.314924 6.218875 4.926329 37 H 2.908177 4.245191 5.286797 5.319338 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626672 9.738888 9.746287 8.644170 7.374223 43 H 8.543076 9.754997 9.981937 9.051277 7.732945 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061724 5.527235 6.130961 0.000000 35 H 9.992803 7.849669 7.017690 4.186072 0.000000 36 H 8.633572 6.862098 4.857738 3.968877 5.133718 37 H 6.629226 9.746041 9.767424 4.952512 7.506909 38 H 4.585855 11.765850 11.286059 6.767855 8.399032 39 H 2.674226 14.043826 13.169401 8.954165 9.822141 40 H 2.674246 13.218552 11.182835 8.615223 8.125864 41 H 4.599750 10.742155 8.866507 6.285895 6.313551 42 H 11.053996 5.194374 2.568140 4.800213 6.249701 43 H 11.343270 4.809711 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639126 2.235956 0.000000 39 H 8.346262 4.693897 2.458676 0.000000 40 H 6.533010 6.343165 4.959136 4.302033 0.000000 41 H 4.108994 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871662 10.715904 8.898231 43 H 3.242774 6.967333 8.596859 10.638596 9.472935 41 42 43 41 H 0.000000 42 H 6.538616 0.000000 43 H 7.079626 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276411 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670433018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000000 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2222 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000464 -0.000000062 -0.000001139 2 9 0.000000161 0.000002023 -0.000000098 3 9 0.000000638 0.000001132 0.000001054 4 8 -0.000000224 0.000000787 -0.000000879 5 1 -0.000000218 0.000001165 -0.000000978 6 7 0.000000399 0.000002225 0.000000134 7 7 -0.000000003 0.000001652 -0.000000644 8 7 0.000000173 0.000001323 -0.000000045 9 7 -0.000000013 -0.000000754 -0.000000031 10 7 -0.000000166 -0.000003567 0.000000766 11 6 0.000000111 0.000002220 -0.000000422 12 6 0.000000318 0.000001660 0.000000373 13 6 0.000000001 0.000000600 0.000000025 14 6 -0.000000083 0.000000705 -0.000000225 15 6 0.000000139 0.000000705 0.000000262 16 6 0.000000077 0.000001344 -0.000000122 17 6 0.000000530 0.000001737 0.000000254 18 6 0.000000538 0.000001570 0.000000909 19 6 0.000000482 0.000001500 0.000001121 20 6 0.000000602 0.000001064 0.000000954 21 6 0.000000066 0.000000150 0.000000060 22 6 -0.000000188 -0.000000233 -0.000000360 23 6 -0.000000518 -0.000000732 -0.000000999 24 6 -0.000000361 -0.000000983 -0.000000487 25 6 -0.000000298 -0.000001537 -0.000000194 26 6 -0.000000570 -0.000001877 -0.000000604 27 6 -0.000000453 -0.000002105 -0.000000288 28 6 -0.000000267 -0.000002598 0.000000374 29 6 -0.000000096 -0.000002404 0.000000882 30 6 -0.000000021 -0.000001761 0.000000478 31 6 -0.000000138 -0.000003259 0.000000168 32 1 0.000000077 0.000002698 -0.000000785 33 1 0.000000506 0.000001399 0.000000834 34 1 -0.000000064 0.000001322 -0.000000637 35 1 0.000000722 0.000001621 0.000001162 36 1 0.000000167 -0.000000194 0.000000474 37 1 -0.000000716 -0.000000857 -0.000001470 38 1 -0.000000710 -0.000001697 -0.000001153 39 1 -0.000000647 -0.000002607 -0.000000750 40 1 0.000000198 -0.000002513 0.000001170 41 1 0.000000150 -0.000001540 0.000000741 42 1 0.000000249 0.000000401 0.000000464 43 1 -0.000000087 0.000000276 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000084 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 45 DE= -3.50D-11 DEPred=-1.32D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 6.73D-05 DXMaxT set to 8.43D-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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00001 0.00099 0.00168 0.00340 0.00847 Eigenvalues --- 0.01159 0.01404 0.01524 0.01529 0.01737 Eigenvalues --- 0.01811 0.01874 0.01972 0.02034 0.02078 Eigenvalues --- 0.02103 0.02146 0.02155 0.02179 0.02187 Eigenvalues --- 0.02206 0.02214 0.02229 0.02280 0.02388 Eigenvalues --- 0.02412 0.02513 0.02549 0.02592 0.02718 Eigenvalues --- 0.02989 0.03314 0.04478 0.05116 0.05774 Eigenvalues --- 0.05875 0.05891 0.06647 0.07046 0.07250 Eigenvalues --- 0.08188 0.08620 0.09285 0.09633 0.12474 Eigenvalues --- 0.13123 0.14431 0.15765 0.15842 0.15973 Eigenvalues --- 0.15999 0.16010 0.16034 0.16096 0.16258 Eigenvalues --- 0.16433 0.16741 0.17919 0.19567 0.20994 Eigenvalues --- 0.22001 0.22067 0.22691 0.22952 0.23861 Eigenvalues --- 0.24081 0.24351 0.24606 0.24715 0.25017 Eigenvalues --- 0.25865 0.26110 0.26648 0.28115 0.28403 Eigenvalues --- 0.29711 0.30586 0.31503 0.32436 0.33158 Eigenvalues --- 0.33615 0.34114 0.34419 0.34984 0.35053 Eigenvalues --- 0.35103 0.35288 0.35323 0.35383 0.35435 Eigenvalues --- 0.35471 0.35619 0.35651 0.35894 0.35969 Eigenvalues --- 0.36405 0.36961 0.38777 0.40333 0.42236 Eigenvalues --- 0.42547 0.44158 0.45733 0.45844 0.46531 Eigenvalues --- 0.46812 0.47682 0.48443 0.49535 0.50555 Eigenvalues --- 0.51002 0.51638 0.52251 0.53050 0.54447 Eigenvalues --- 0.55118 0.56863 0.57006 0.58580 0.62508 Eigenvalues --- 0.64700 0.67858 1.29854 Eigenvalue 1 is 5.21D-06 Eigenvector: D88 D87 D86 D85 D25 1 -0.45496 -0.45080 -0.42875 -0.42459 -0.14325 D24 D75 D77 D79 D23 1 -0.14168 -0.14125 -0.13507 -0.13487 -0.13457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.84655968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19148 0.80852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 0.00000 -0.00000 -0.00000 0.15228 D25 -1.92465 0.00000 0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05978 0.00000 0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05116 -0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00002 0.00002 0.00000 -0.11252 D76 3.01609 -0.00000 -0.00002 0.00002 0.00000 3.01609 D77 1.20740 -0.00000 -0.00001 0.00002 0.00000 1.20740 D78 -1.94717 -0.00000 -0.00001 0.00002 0.00000 -1.94717 D79 -2.72965 -0.00000 -0.00001 0.00001 0.00000 -2.72965 D80 0.39897 -0.00000 -0.00001 0.00001 0.00000 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00002 -0.00001 -0.00003 -3.11813 D86 0.02449 -0.00000 -0.00002 -0.00001 -0.00003 0.02447 D87 0.02608 -0.00000 -0.00002 -0.00001 -0.00003 0.02605 D88 -3.11452 -0.00000 -0.00002 -0.00001 -0.00003 -3.11455 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.880020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662875 5.297845 7.303301 2 9 0 -1.115650 7.886339 3.839859 3 9 0 3.871868 9.625133 3.880098 4 8 0 3.127803 5.625982 4.908670 5 1 0 3.270932 5.387740 3.971058 6 7 0 5.252023 7.466612 0.949482 7 7 0 4.356803 6.058996 2.460675 8 7 0 4.951651 7.099784 3.082303 9 7 0 2.052682 7.546142 8.478880 10 7 0 -0.381783 9.414914 15.449808 11 6 0 4.559832 6.325043 1.182954 12 6 0 5.477013 7.928127 2.168048 13 6 0 4.940473 7.187608 4.534567 14 6 0 3.542873 6.931896 5.064725 15 6 0 2.414143 8.001712 4.925907 16 6 0 1.062399 7.494038 4.595305 17 6 0 0.109795 8.335883 4.151099 18 6 0 0.327132 9.769125 4.247144 19 6 0 1.611762 10.168309 4.193294 20 6 0 2.643303 9.340759 4.360048 21 6 0 3.073880 7.582660 6.296116 22 6 0 2.299756 6.919811 7.366343 23 6 0 1.022809 5.519425 8.877784 24 6 0 1.327074 6.766038 9.352729 25 6 0 0.954273 7.320379 10.668124 26 6 0 0.241055 6.558344 11.603412 27 6 0 -0.105493 7.092095 12.834211 28 6 0 0.262359 8.406722 13.145971 29 6 0 0.975648 9.178391 12.222416 30 6 0 1.316660 8.633850 10.993371 31 6 0 -0.094543 8.965120 14.422063 32 1 0 4.195733 5.673652 0.401742 33 1 0 5.998572 8.836169 2.433836 34 1 0 0.841146 6.442076 4.726856 35 1 0 -0.509944 10.399778 4.541507 36 1 0 3.695270 8.382465 6.686666 37 1 0 0.469846 4.725176 9.357382 38 1 0 -0.047599 5.538330 11.374938 39 1 0 -0.657220 6.498881 13.554569 40 1 0 1.257458 10.195600 12.470242 41 1 0 1.868490 9.222150 10.270180 42 1 0 5.320269 8.165775 4.818331 43 1 0 5.591571 6.411125 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139642 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049981 4.280758 0.977937 0.000000 6 N 7.612919 7.005548 3.892628 4.855450 4.168495 7 N 5.593534 5.932038 3.868754 2.773197 1.977614 8 N 5.646224 6.164795 2.860034 2.972226 2.558475 9 N 2.566860 5.628016 5.364739 4.193960 5.144248 10 N 9.353955 11.733116 12.328663 11.738347 12.701266 11 C 6.848806 6.458164 4.317230 4.052203 3.211436 12 C 6.916419 6.801463 2.896107 4.281316 3.817225 13 C 4.688255 6.135753 2.740761 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480665 2.911815 16 C 3.537948 2.338481 3.598082 2.802450 3.115091 17 C 4.645224 1.341892 3.986075 4.126239 4.326285 18 C 5.578229 2.406737 3.566596 5.044502 5.285708 19 C 5.778943 3.573664 2.345466 4.841785 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003525 4.684464 2.898243 3.849465 23 C 1.713995 5.962882 7.067590 4.494020 5.398829 24 C 2.543326 6.133001 6.678329 4.928693 5.885632 25 C 3.989335 7.157519 7.739608 6.384867 7.345249 26 C 4.701211 7.992306 9.068493 7.349978 8.294775 27 C 6.077617 9.085681 10.119873 8.684348 9.636418 28 C 6.764862 9.421965 10.018457 9.154039 10.116561 29 C 6.303063 8.735570 8.842054 8.410842 9.366016 30 C 4.986522 7.592603 7.623016 7.025033 7.979303 31 C 8.198427 10.685947 11.282777 10.584801 11.547622 32 H 7.361258 6.702792 5.274282 4.631970 3.698246 33 H 7.418200 7.313770 2.690169 4.967033 4.657760 34 H 2.936421 2.588765 4.475949 2.434721 2.754399 35 H 6.195027 2.678911 4.498645 6.013080 6.304042 36 H 3.745096 5.612075 3.074448 3.328886 4.064844 37 H 2.443464 6.553609 8.098392 5.259964 6.107173 38 H 4.422870 7.964376 9.393444 7.204407 8.114971 39 H 6.775225 9.823990 11.130205 9.478392 10.416750 40 H 7.130894 9.243800 8.997286 9.030890 9.970242 41 H 4.923903 7.213772 6.708879 6.577544 7.506562 42 H 5.270353 6.515868 2.260060 3.356429 3.554592 43 H 4.715473 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142173 0.000000 10 N 15.677854 14.227929 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901580 12.346246 14 C 4.488021 2.864527 2.437793 3.775503 11.376215 15 C 4.914452 3.691265 3.263632 3.600252 10.980294 16 C 5.553892 4.179604 4.191765 4.008183 11.117359 17 C 6.119517 5.106743 5.110170 4.809177 11.360756 18 C 6.358512 5.761491 5.465200 5.082004 11.230660 19 C 5.574314 5.236762 4.669584 5.043453 11.456481 20 C 4.685062 4.160970 3.461658 4.531474 11.495192 21 C 5.774450 4.321811 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874604 23 C 9.194332 7.251616 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250323 1.377926 6.863754 25 C 10.627513 8.973880 8.577433 2.459728 5.388565 26 C 11.808512 10.038843 9.751521 3.744387 4.831427 27 C 13.041857 11.339737 10.985194 4.881884 3.509013 28 C 13.211166 11.681261 11.179220 5.072238 2.595965 29 C 12.177709 10.791405 10.181889 4.223541 3.509220 30 C 10.850310 9.416965 8.840334 2.836812 4.832661 31 C 14.571950 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333265 14.507219 34 H 5.896953 4.200258 4.475867 4.094443 11.194419 35 H 7.396375 6.845252 6.545858 5.496653 10.953420 36 H 6.014777 4.867765 4.026809 2.570907 9.720133 37 H 10.053729 8.028205 8.068578 3.351863 7.735411 38 H 11.853033 9.956602 9.808079 4.102394 5.634195 39 H 13.955066 12.182299 11.894909 5.848328 3.488703 40 H 12.495273 11.265384 10.552940 4.856231 3.489182 41 H 10.070036 8.785535 8.104066 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945774 12.128563 43 H 4.146494 2.796508 2.086466 5.128391 12.452107 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561347 0.000000 16 C 5.024214 5.056562 3.890636 2.586331 1.481298 17 C 5.714559 5.736356 4.980063 3.819936 2.453980 18 C 6.258331 5.850913 5.294313 4.365695 2.817815 19 C 5.702978 4.905120 4.481224 3.868198 2.423775 20 C 4.781376 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082307 4.783849 4.869794 24 C 8.797183 8.378071 6.037305 4.829519 4.722855 25 C 10.196038 9.647581 7.316279 6.184646 5.963932 26 C 11.282385 10.877391 8.511702 7.334574 7.169009 27 C 12.573998 12.067741 9.713650 8.584938 8.349686 28 C 12.880817 12.162914 9.875590 8.845532 8.506684 29 C 11.952309 11.086738 8.876152 7.929055 7.529468 30 C 10.587399 9.782275 7.545845 6.557554 6.198240 31 C 14.279609 13.501054 11.237149 10.243270 9.869075 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071644 4.444644 34 H 5.138245 5.499737 4.171004 2.766479 2.224051 35 H 7.320244 6.898261 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999967 8.625059 7.392719 7.329285 39 H 13.427759 13.012471 10.638089 9.481863 9.281465 40 H 12.381024 11.361394 9.251354 8.409315 7.941540 41 H 9.910309 8.963285 6.817162 5.928371 5.508944 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901896 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650409 22 C 3.088599 4.139926 4.662536 4.592856 3.875155 23 C 4.715961 5.577416 6.323507 6.625967 6.135025 24 C 4.820075 5.568045 6.007113 6.186782 5.769619 25 C 6.076264 6.649511 6.900626 7.103972 6.835684 26 C 7.117843 7.662495 8.026904 8.355868 8.122743 27 C 8.330973 8.774383 9.005076 9.331534 9.188244 28 C 8.636374 8.996445 9.002748 9.223585 9.150616 29 C 7.811363 8.161230 8.023372 8.114886 8.038922 30 C 6.503773 6.954278 6.912278 6.977299 6.801520 31 C 10.003388 10.292249 10.215342 10.439678 10.434609 32 H 5.542342 6.151426 6.821003 6.422984 5.614793 33 H 5.553293 6.154427 6.026916 4.910641 3.901632 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383884 3.707715 2.727290 37 H 5.540315 6.346039 7.181665 7.589432 7.141489 38 H 7.142850 7.748220 8.297318 8.704378 8.420695 39 H 9.176919 9.611874 9.914212 10.307592 10.173934 40 H 8.327732 8.601385 8.286539 8.284573 8.272036 41 H 5.986682 6.428190 6.241148 6.155459 5.961884 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450117 6.306029 5.208858 4.267804 2.792600 29 C 6.486136 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830692 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891160 33 H 5.004230 6.456260 8.791102 8.601129 9.774767 34 H 2.957804 3.053304 4.256112 4.662593 6.006902 35 H 4.884526 5.290017 6.706002 6.302900 7.011566 36 H 1.085515 2.132786 4.487766 3.915237 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302170 4.846380 2.716967 2.736114 2.163107 39 H 8.232911 6.871319 5.064993 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202066 7.348243 43 H 3.088173 4.117981 6.093898 6.143295 7.421965 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231736 13.614569 12.742860 11.368132 33 H 11.064294 12.184795 12.158882 11.007415 9.758425 34 H 6.903669 8.188276 8.664660 7.980534 6.655764 35 H 8.074101 8.937186 8.865976 7.918025 6.934084 36 H 6.279602 7.341878 7.314923 6.218872 4.926326 37 H 2.908178 4.245193 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626677 9.738892 9.746286 8.644165 7.374218 43 H 8.543085 9.755004 9.981936 9.051269 7.732936 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448430 4.169070 0.000000 34 H 10.061725 5.527237 6.130959 0.000000 35 H 9.992807 7.849670 7.017687 4.186072 0.000000 36 H 8.633571 6.862099 4.857737 3.968877 5.133719 37 H 6.629227 9.746042 9.767423 4.952512 7.506913 38 H 4.585855 11.765849 11.286063 6.767837 8.399000 39 H 2.674226 14.043825 13.169403 8.954152 9.822116 40 H 2.674246 13.218554 11.182829 8.615236 8.125899 41 H 4.599750 10.742159 8.866501 6.285912 6.313592 42 H 11.053995 5.194374 2.568140 4.800213 6.249702 43 H 11.343268 4.809710 3.514594 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639131 2.235956 0.000000 39 H 8.346266 4.693899 2.458676 0.000000 40 H 6.533004 6.343167 4.959135 4.302033 0.000000 41 H 4.108987 4.797101 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871671 10.715911 8.898222 43 H 3.242774 6.967332 8.596875 10.638608 9.472922 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079609 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669439010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1678 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1835 684. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000443 -0.000000105 -0.000001147 2 9 0.000000213 0.000002049 -0.000000056 3 9 0.000000478 0.000001060 0.000001097 4 8 -0.000000251 0.000000781 -0.000000850 5 1 -0.000000222 0.000001178 -0.000000979 6 7 0.000000370 0.000002248 0.000000062 7 7 0.000000004 0.000001721 -0.000000557 8 7 0.000000173 0.000001222 -0.000000116 9 7 -0.000000139 -0.000000662 0.000000068 10 7 -0.000000188 -0.000003578 0.000000685 11 6 0.000000096 0.000002270 -0.000000399 12 6 0.000000333 0.000001608 0.000000481 13 6 0.000000008 0.000000641 -0.000000022 14 6 0.000000005 0.000000604 -0.000000302 15 6 0.000000246 0.000000925 0.000000212 16 6 0.000000076 0.000001272 -0.000000119 17 6 0.000000362 0.000001737 0.000000232 18 6 0.000000565 0.000001572 0.000000874 19 6 0.000000672 0.000001410 0.000001211 20 6 0.000000617 0.000001159 0.000000837 21 6 0.000000021 0.000000136 0.000000119 22 6 -0.000000185 -0.000000318 -0.000000331 23 6 -0.000000538 -0.000000659 -0.000000984 24 6 -0.000000280 -0.000001002 -0.000000499 25 6 -0.000000295 -0.000001511 -0.000000171 26 6 -0.000000449 -0.000001888 -0.000000690 27 6 -0.000000459 -0.000002256 -0.000000309 28 6 -0.000000246 -0.000002681 0.000000233 29 6 -0.000000081 -0.000002280 0.000000723 30 6 -0.000000069 -0.000001875 0.000000396 31 6 -0.000000206 -0.000003109 0.000000544 32 1 0.000000055 0.000002701 -0.000000801 33 1 0.000000525 0.000001405 0.000000820 34 1 -0.000000077 0.000001264 -0.000000636 35 1 0.000000682 0.000001648 0.000001176 36 1 0.000000175 -0.000000172 0.000000476 37 1 -0.000000717 -0.000000833 -0.000001453 38 1 -0.000000639 -0.000001732 -0.000001144 39 1 -0.000000613 -0.000002620 -0.000000703 40 1 0.000000141 -0.000002472 0.000001172 41 1 0.000000119 -0.000001519 0.000000725 42 1 0.000000242 0.000000394 0.000000465 43 1 -0.000000078 0.000000266 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 46 DE= -3.09D-11 DEPred=-2.88D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.62D-05 DXMaxT set to 8.43D-02 ITU= 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00017 0.00151 0.00259 0.00654 Eigenvalues --- 0.01091 0.01362 0.01491 0.01526 0.01741 Eigenvalues --- 0.01809 0.01879 0.01977 0.02011 0.02076 Eigenvalues --- 0.02103 0.02146 0.02156 0.02183 0.02197 Eigenvalues --- 0.02206 0.02207 0.02229 0.02262 0.02349 Eigenvalues --- 0.02419 0.02511 0.02554 0.02584 0.02705 Eigenvalues --- 0.02995 0.03306 0.04217 0.05174 0.05547 Eigenvalues --- 0.05785 0.05891 0.06641 0.06784 0.07286 Eigenvalues --- 0.08157 0.08649 0.09233 0.10144 0.12250 Eigenvalues --- 0.13023 0.14869 0.15656 0.15850 0.15971 Eigenvalues --- 0.16000 0.16010 0.16040 0.16104 0.16253 Eigenvalues --- 0.16502 0.16704 0.17934 0.19230 0.20920 Eigenvalues --- 0.21987 0.22254 0.22720 0.22933 0.23850 Eigenvalues --- 0.23882 0.24067 0.24608 0.24732 0.25010 Eigenvalues --- 0.25333 0.26048 0.26583 0.27973 0.28333 Eigenvalues --- 0.29724 0.30556 0.31249 0.32390 0.32655 Eigenvalues --- 0.33482 0.33992 0.34310 0.34861 0.34987 Eigenvalues --- 0.35071 0.35258 0.35327 0.35386 0.35436 Eigenvalues --- 0.35474 0.35592 0.35649 0.35897 0.35959 Eigenvalues --- 0.36385 0.36977 0.38652 0.40257 0.42231 Eigenvalues --- 0.42548 0.43823 0.45718 0.45831 0.46624 Eigenvalues --- 0.46806 0.47662 0.48250 0.49561 0.50513 Eigenvalues --- 0.51004 0.51610 0.51888 0.52296 0.54070 Eigenvalues --- 0.55140 0.56184 0.57306 0.58556 0.61320 Eigenvalues --- 0.64547 0.68186 1.29976 Eigenvalue 1 is 1.66D-05 Eigenvector: D88 D87 D86 D85 D57 1 0.42538 0.42389 0.40392 0.40243 0.19123 D53 D58 D54 D51 D47 1 0.18164 0.16991 0.16032 -0.15428 -0.14431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.09102948D-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: 0.85731 0.14269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03164 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22519 0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 -0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 0.00000 0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81833 D35 -0.48577 0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 0.00000 -0.86349 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61643 D39 -0.03985 -0.00000 0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45053 0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00001 0.00001 -2.86867 D48 0.28797 0.00000 -0.00000 0.00001 0.00001 0.28798 D49 -0.27982 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87683 D51 2.30128 -0.00000 -0.00000 0.00002 0.00002 2.30130 D52 -0.82525 -0.00000 -0.00000 0.00001 0.00001 -0.82524 D53 0.05977 0.00000 0.00000 -0.00002 -0.00002 0.05976 D54 3.06511 -0.00000 0.00000 -0.00002 -0.00002 3.06510 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22669 0.00000 0.00000 -0.00002 -0.00002 1.22667 D58 -2.05116 0.00000 0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11252 0.00000 -0.00000 -0.00003 -0.00003 -0.11255 D76 3.01609 -0.00000 -0.00000 -0.00003 -0.00003 3.01606 D77 1.20740 0.00000 -0.00000 -0.00002 -0.00002 1.20737 D78 -1.94717 -0.00000 -0.00000 -0.00002 -0.00002 -1.94719 D79 -2.72965 0.00000 -0.00000 -0.00002 -0.00002 -2.72967 D80 0.39897 -0.00000 -0.00000 -0.00002 -0.00002 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 -0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11813 0.00000 0.00000 0.00001 0.00002 -3.11811 D86 0.02447 0.00000 0.00000 0.00001 0.00002 0.02448 D87 0.02605 0.00000 0.00000 0.00001 0.00002 0.02607 D88 -3.11455 0.00000 0.00000 0.00001 0.00002 -3.11453 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000031 0.000004 NO Predicted change in Energy=-9.447050D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662824 5.297868 7.303287 2 9 0 -1.115641 7.886320 3.839783 3 9 0 3.871871 9.625137 3.880115 4 8 0 3.127794 5.625987 4.908678 5 1 0 3.270936 5.387740 3.971070 6 7 0 5.252039 7.466612 0.949502 7 7 0 4.356820 6.058991 2.460692 8 7 0 4.951657 7.099785 3.082322 9 7 0 2.052668 7.546150 8.478882 10 7 0 -0.381722 9.414888 15.449846 11 6 0 4.559856 6.325038 1.182971 12 6 0 5.477018 7.928131 2.168069 13 6 0 4.940466 7.187613 4.534585 14 6 0 3.542862 6.931902 5.064731 15 6 0 2.414130 8.001717 4.925897 16 6 0 1.062393 7.494036 4.595276 17 6 0 0.109796 8.335872 4.151041 18 6 0 0.327126 9.769115 4.247074 19 6 0 1.611755 10.168306 4.193247 20 6 0 2.643295 9.340761 4.360034 21 6 0 3.073854 7.582671 6.296114 22 6 0 2.299728 6.919824 7.366339 23 6 0 1.022768 5.519444 8.877774 24 6 0 1.327054 6.766049 9.352728 25 6 0 0.954270 7.320382 10.668131 26 6 0 0.241065 6.558341 11.603424 27 6 0 -0.105467 7.092084 12.834231 28 6 0 0.262389 8.406710 13.145994 29 6 0 0.975666 9.178384 12.222434 30 6 0 1.316662 8.633850 10.993381 31 6 0 -0.094495 8.965100 14.422095 32 1 0 4.195767 5.673643 0.401758 33 1 0 5.998569 8.836177 2.433858 34 1 0 0.841140 6.442075 4.726835 35 1 0 -0.509959 10.399769 4.541410 36 1 0 3.695239 8.382479 6.686664 37 1 0 0.469794 4.725200 9.357369 38 1 0 -0.047589 5.538328 11.374948 39 1 0 -0.657184 6.498866 13.554593 40 1 0 1.257480 10.195591 12.470264 41 1 0 1.868483 9.222155 10.270187 42 1 0 5.320260 8.165780 4.818351 43 1 0 5.591560 6.411130 4.945013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943337 5.282082 0.000000 4 O 2.826297 4.925280 4.195806 0.000000 5 H 3.701050 5.049970 4.280763 0.977937 0.000000 6 N 7.612917 7.005515 3.892632 4.855450 4.168495 7 N 5.593537 5.932020 3.868764 2.773199 1.977616 8 N 5.646227 6.164778 2.860037 2.972227 2.558475 9 N 2.566861 5.628067 5.364732 4.193957 5.144248 10 N 9.353954 11.733231 12.328663 11.738343 12.701265 11 C 6.848805 6.458136 4.317239 4.052205 3.211438 12 C 6.916417 6.801436 2.896105 4.281315 3.817224 13 C 4.688260 6.135746 2.740758 2.421652 2.518814 14 C 3.348992 4.910505 2.960587 1.379147 1.911669 15 C 3.677940 3.694894 2.419538 2.480666 2.911819 16 C 3.537936 2.338480 3.598084 2.802447 3.115089 17 C 4.645215 1.341893 3.986077 4.126233 4.326278 18 C 5.578224 2.406737 3.566596 5.044499 5.285702 19 C 5.778938 3.573666 2.345466 4.841785 5.065182 20 C 5.095983 4.063946 1.349293 3.786198 4.021393 21 C 2.868053 4.865967 3.262752 2.399270 3.203497 22 C 1.743664 5.003544 4.684455 2.898242 3.849465 23 C 1.713995 5.962906 7.067581 4.494020 5.398829 24 C 2.543326 6.133052 6.678321 4.928690 5.885632 25 C 3.989334 7.157594 7.739603 6.384863 7.345249 26 C 4.701209 7.992390 9.068489 7.349973 8.294773 27 C 6.077616 9.085778 10.119871 8.684343 9.636416 28 C 6.764861 9.422066 10.018456 9.154034 10.116560 29 C 6.303063 8.735664 8.842052 8.410839 9.366016 30 C 4.986522 7.592685 7.623011 7.025030 7.979303 31 C 8.198425 10.686057 11.282777 10.584796 11.547621 32 H 7.361258 6.702762 5.274294 4.631972 3.698248 33 H 7.418198 7.313743 2.690160 4.967031 4.657759 34 H 2.936406 2.588763 4.475952 2.434719 2.754399 35 H 6.195026 2.678910 4.498644 6.013080 6.304038 36 H 3.745099 5.612083 3.074430 3.328885 4.064843 37 H 2.443465 6.553627 8.098384 5.259965 6.107174 38 H 4.422867 7.964452 9.393439 7.204401 8.114967 39 H 6.775224 9.824089 11.130204 9.478387 10.416748 40 H 7.130894 9.243897 8.997284 9.030888 9.970243 41 H 4.923903 7.213844 6.708873 6.577542 7.506563 42 H 5.270357 6.515866 2.260053 3.356428 3.554592 43 H 4.715483 6.955880 3.797523 2.586100 2.716834 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181312 6.613575 6.142169 0.000000 10 N 15.677851 14.227929 13.666027 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411362 12 C 1.322316 2.198671 1.340903 7.190163 14.592494 13 C 3.609396 2.432172 1.454960 4.901572 12.346229 14 C 4.488019 2.864528 2.437793 3.775501 11.376212 15 C 4.914447 3.691269 3.263632 3.600263 10.980316 16 C 5.553878 4.179600 4.191758 4.008211 11.117411 17 C 6.119488 5.106729 5.110155 4.809222 11.360847 18 C 6.358480 5.761477 5.465186 5.082054 11.230764 19 C 5.574290 5.236755 4.669575 5.043488 11.456553 20 C 4.685052 4.160971 3.461655 4.531488 11.495223 21 C 5.774445 4.321813 3.753369 2.410111 9.954338 22 C 7.084555 5.388696 5.041619 1.300413 8.874604 23 C 9.194330 7.251618 7.177807 2.308104 7.767831 24 C 9.301103 7.561718 7.250319 1.377926 6.863753 25 C 10.627509 8.973880 8.577428 2.459728 5.388564 26 C 11.808508 10.038842 9.751514 3.744387 4.831427 27 C 13.041854 11.339736 10.985186 4.881884 3.509013 28 C 13.211163 11.681261 11.179213 5.072238 2.595965 29 C 12.177706 10.791406 10.181882 4.223542 3.509220 30 C 10.850306 9.416966 8.840328 2.836812 4.832661 31 C 14.571947 13.089493 12.551235 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167723 33 H 2.153213 3.226270 2.128753 7.333254 14.507204 34 H 5.896945 4.200258 4.475864 4.094464 11.194462 35 H 7.396340 6.845238 6.545845 5.496716 10.953557 36 H 6.014771 4.867764 4.026807 2.570901 9.720125 37 H 10.053727 8.028208 8.068579 3.351863 7.735407 38 H 11.853028 9.956600 9.808071 4.102393 5.634196 39 H 13.955062 12.182297 11.894900 5.848328 3.488703 40 H 12.495270 11.265385 10.552934 4.856232 3.489182 41 H 10.070032 8.785536 8.104062 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945765 12.128543 43 H 4.146495 2.796504 2.086466 5.128378 12.452076 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622718 1.516490 0.000000 15 C 4.628702 4.122174 2.682959 1.561350 0.000000 16 C 5.024204 5.056549 3.890633 2.586330 1.481297 17 C 5.714536 5.736332 4.980058 3.819934 2.453979 18 C 6.258306 5.850886 5.294311 4.365696 2.817816 19 C 5.702962 4.905099 4.481224 3.868200 2.423777 20 C 4.781372 3.851003 3.153333 2.666162 1.471651 21 C 5.471203 4.789081 2.596785 1.469616 1.577443 22 C 6.610294 6.175263 3.881242 2.615899 2.671954 23 C 8.507054 8.406085 6.082305 4.783849 4.869794 24 C 8.797183 8.378065 6.037298 4.829517 4.722864 25 C 10.196039 9.647573 7.316268 6.184644 5.963946 26 C 11.282385 10.877383 8.511688 7.334570 7.169024 27 C 12.573999 12.067732 9.713635 8.584935 8.349703 28 C 12.880819 12.162905 9.875575 8.845529 8.506704 29 C 11.952311 11.086729 8.876138 7.929054 7.529487 30 C 10.587401 9.782267 7.545834 6.557552 6.198257 31 C 14.279611 13.501045 11.237132 10.243267 9.869097 32 H 1.080357 3.137543 4.463960 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071640 4.444636 34 H 5.138240 5.499729 4.171003 2.766479 2.224051 35 H 7.320216 6.898234 6.326542 5.359601 3.801155 36 H 5.938961 4.878409 2.758576 2.181298 2.210548 37 H 9.279486 9.328295 7.022081 5.721889 5.844137 38 H 11.212664 10.999958 8.625045 7.392714 7.329297 39 H 13.427760 13.012462 10.638073 9.481859 9.281482 40 H 12.381027 11.361386 9.251341 8.409313 7.941561 41 H 9.910311 8.963277 6.817153 5.928370 5.508959 42 H 4.145181 2.665529 1.087004 2.177683 2.912744 43 H 3.901895 3.166360 1.093298 2.117239 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759556 2.369700 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735544 4.064926 3.639408 2.650409 22 C 3.088609 4.139944 4.662557 4.592870 3.875158 23 C 4.715970 5.577435 6.323528 6.625980 6.135026 24 C 4.820100 5.568089 6.007160 6.186813 5.769630 25 C 6.076299 6.649572 6.900694 7.104018 6.835702 26 C 7.117881 7.662562 8.026977 8.355917 8.122762 27 C 8.331017 8.774459 9.005160 9.331591 9.188268 28 C 8.636421 8.996526 9.002840 9.223648 9.150643 29 C 7.811407 8.161307 8.023462 8.114949 8.038948 30 C 6.503812 6.954346 6.912357 6.977353 6.801542 31 C 10.003438 10.292337 10.215442 10.439747 10.434638 32 H 5.542333 6.151402 6.820977 6.422968 5.614790 33 H 5.553278 6.154402 6.026889 4.910616 3.901618 34 H 1.082997 2.110183 3.400526 3.842312 3.432883 35 H 3.304312 2.190012 1.088609 2.162513 3.331277 36 H 3.477803 4.391692 4.383897 3.707724 2.727288 37 H 5.540320 6.346054 7.181682 7.589442 7.141489 38 H 7.142884 7.748280 8.297383 8.704421 8.420711 39 H 9.176963 9.611952 9.914298 10.307651 10.173959 40 H 8.327778 8.601464 8.286633 8.284639 8.272064 41 H 5.986717 6.428252 6.241221 6.155510 5.961905 42 H 4.316298 5.255775 5.275266 4.260737 2.959185 43 H 4.669942 5.863852 6.283109 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208856 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324843 9.051771 9.462702 10.891165 33 H 5.004223 6.456253 8.791096 8.601119 9.774755 34 H 2.957805 3.053311 4.256117 4.662613 6.006931 35 H 4.884541 5.290046 6.706033 6.302961 7.011654 36 H 1.085515 2.132785 4.487765 3.915232 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716964 2.736113 2.163107 39 H 8.232909 6.871318 5.064991 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143461 6.476917 6.202058 7.348231 43 H 3.088175 4.117979 6.093897 6.143284 7.421946 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912165 13.231742 13.614576 12.742867 11.368138 33 H 11.064281 12.184781 12.158868 11.007401 9.758413 34 H 6.903701 8.188312 8.664698 7.980570 6.655795 35 H 8.074196 8.937297 8.866097 7.918143 6.934186 36 H 6.279596 7.341871 7.314916 6.218866 4.926320 37 H 2.908175 4.245190 5.286796 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626662 9.738875 9.746269 8.644149 7.374204 43 H 8.543062 9.754978 9.981909 9.051245 7.732917 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448415 4.169070 0.000000 34 H 10.061766 5.527233 6.130949 0.000000 35 H 9.992938 7.849640 7.017658 4.186071 0.000000 36 H 8.633563 6.862097 4.857729 3.968877 5.133738 37 H 6.629224 9.746045 9.767419 4.952515 7.506937 38 H 4.585856 11.765852 11.286050 6.767865 8.399085 39 H 2.674226 14.043831 13.169389 8.954189 9.822229 40 H 2.674245 13.218562 11.182816 8.615272 8.126023 41 H 4.599750 10.742164 8.866490 6.285939 6.313687 42 H 11.053976 5.194374 2.568140 4.800214 6.249709 43 H 11.343239 4.809708 3.514600 4.755529 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639124 2.235953 0.000000 39 H 8.346258 4.693896 2.458677 0.000000 40 H 6.532998 6.343165 4.959135 4.302032 0.000000 41 H 4.108981 4.797100 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871656 10.715893 8.898207 43 H 3.242777 6.967333 8.596851 10.638579 9.472898 41 42 43 41 H 0.000000 42 H 6.538594 0.000000 43 H 7.079594 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276399 0.0637324 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3661112801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000035 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000524 -0.000000161 -0.000000973 2 9 0.000000443 0.000002162 -0.000000020 3 9 0.000000813 0.000001173 0.000000948 4 8 -0.000000205 0.000000659 -0.000001054 5 1 -0.000000293 0.000001208 -0.000000927 6 7 0.000000358 0.000002271 0.000000128 7 7 0.000000001 0.000001746 -0.000000722 8 7 0.000000122 0.000001301 0.000000025 9 7 -0.000000149 -0.000000699 -0.000000092 10 7 -0.000000237 -0.000003534 0.000000693 11 6 0.000000012 0.000002124 -0.000000408 12 6 0.000000446 0.000001633 0.000000323 13 6 0.000000120 0.000000554 0.000000018 14 6 -0.000000193 0.000000921 -0.000000134 15 6 0.000000547 0.000000371 0.000000088 16 6 -0.000000056 0.000001389 -0.000000200 17 6 0.000000085 0.000001761 0.000000188 18 6 0.000000838 0.000001739 0.000001064 19 6 0.000000275 0.000001258 0.000001268 20 6 0.000000275 0.000001264 0.000000841 21 6 0.000000292 0.000000236 0.000000074 22 6 -0.000000152 -0.000000198 -0.000000361 23 6 -0.000000402 -0.000000725 -0.000001025 24 6 -0.000000448 -0.000001124 -0.000000400 25 6 -0.000000280 -0.000001618 -0.000000221 26 6 -0.000000493 -0.000001842 -0.000000576 27 6 -0.000000508 -0.000002558 -0.000000456 28 6 -0.000000246 -0.000002536 0.000000255 29 6 0.000000068 -0.000002239 0.000000566 30 6 -0.000000037 -0.000001671 0.000000496 31 6 -0.000000217 -0.000003142 0.000000610 32 1 0.000000031 0.000002718 -0.000000778 33 1 0.000000534 0.000001396 0.000000861 34 1 -0.000000046 0.000001205 -0.000000624 35 1 0.000000748 0.000001534 0.000001151 36 1 0.000000162 -0.000000187 0.000000512 37 1 -0.000000670 -0.000000857 -0.000001523 38 1 -0.000000702 -0.000001648 -0.000001063 39 1 -0.000000651 -0.000002610 -0.000000681 40 1 0.000000136 -0.000002448 0.000001184 41 1 0.000000074 -0.000001549 0.000000799 42 1 0.000000246 0.000000405 0.000000488 43 1 -0.000000120 0.000000317 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000084 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 47 Trust test= 0.00D+00 RLast= 9.16D-05 DXMaxT set to 8.43D-02 ITU= 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00063 0.00159 0.00283 0.00491 Eigenvalues --- 0.01034 0.01229 0.01473 0.01509 0.01725 Eigenvalues --- 0.01808 0.01879 0.01967 0.02015 0.02075 Eigenvalues --- 0.02103 0.02145 0.02155 0.02175 0.02183 Eigenvalues --- 0.02205 0.02207 0.02215 0.02253 0.02353 Eigenvalues --- 0.02421 0.02508 0.02535 0.02567 0.02690 Eigenvalues --- 0.03003 0.03309 0.04226 0.05069 0.05485 Eigenvalues --- 0.05790 0.05885 0.06576 0.06725 0.07275 Eigenvalues --- 0.07993 0.08613 0.09218 0.09851 0.12344 Eigenvalues --- 0.13195 0.14745 0.15548 0.15824 0.15973 Eigenvalues --- 0.15999 0.16010 0.16044 0.16101 0.16221 Eigenvalues --- 0.16366 0.16565 0.17882 0.18864 0.20734 Eigenvalues --- 0.21990 0.22131 0.22736 0.22920 0.23869 Eigenvalues --- 0.24010 0.24086 0.24568 0.24715 0.24966 Eigenvalues --- 0.25216 0.26040 0.26596 0.27831 0.28382 Eigenvalues --- 0.29664 0.30399 0.31251 0.32411 0.32744 Eigenvalues --- 0.33444 0.33791 0.34299 0.34893 0.34987 Eigenvalues --- 0.35053 0.35264 0.35325 0.35389 0.35436 Eigenvalues --- 0.35468 0.35582 0.35651 0.35899 0.35957 Eigenvalues --- 0.36416 0.36760 0.38272 0.40320 0.42205 Eigenvalues --- 0.42544 0.43793 0.45298 0.45803 0.46564 Eigenvalues --- 0.46773 0.47559 0.48283 0.49522 0.50442 Eigenvalues --- 0.51060 0.51662 0.52222 0.52532 0.53516 Eigenvalues --- 0.55034 0.56511 0.57094 0.58593 0.61573 Eigenvalues --- 0.64530 0.67820 1.29867 Eigenvalue 1 is 9.07D-06 Eigenvector: D88 D87 D86 D85 D6 1 0.49831 0.49478 0.46749 0.46396 0.06774 D7 D83 D90 D57 D92 1 0.06734 0.06112 0.06111 0.06050 0.05759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.46213845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.20911 0.68884 0.10205 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96328 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00000 0.00001 -2.98107 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00001 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81833 0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03985 0.00000 0.00001 0.00000 0.00001 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55995 D41 2.45052 -0.00000 0.00001 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00001 -0.00000 -0.00001 0.07449 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00001 -0.00000 -0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00001 -0.00002 -2.86869 D48 0.28798 -0.00000 -0.00001 -0.00001 -0.00002 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00000 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30130 -0.00000 -0.00001 -0.00001 -0.00002 2.30128 D52 -0.82524 -0.00000 -0.00001 -0.00001 -0.00002 -0.82526 D53 0.05976 0.00000 0.00001 0.00001 0.00003 0.05978 D54 3.06510 0.00000 0.00001 0.00001 0.00002 3.06512 D55 -2.48637 -0.00000 0.00001 0.00001 0.00002 -2.48635 D56 0.51897 0.00000 0.00001 0.00001 0.00001 0.51898 D57 1.22667 0.00000 0.00002 0.00001 0.00003 1.22670 D58 -2.05117 0.00000 0.00001 0.00001 0.00002 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00001 -0.20718 D60 -2.55909 0.00000 0.00001 0.00000 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11255 0.00000 0.00002 0.00001 0.00003 -0.11253 D76 3.01606 0.00000 0.00002 0.00001 0.00003 3.01609 D77 1.20737 0.00000 0.00002 0.00000 0.00002 1.20740 D78 -1.94719 0.00000 0.00002 0.00000 0.00002 -1.94717 D79 -2.72967 0.00000 0.00002 0.00000 0.00002 -2.72965 D80 0.39895 0.00000 0.00002 0.00000 0.00002 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11811 -0.00000 -0.00001 -0.00000 -0.00001 -3.11812 D86 0.02448 -0.00000 -0.00001 -0.00000 -0.00001 0.02447 D87 0.02607 -0.00000 -0.00001 -0.00000 -0.00001 0.02605 D88 -3.11453 0.00000 -0.00001 -0.00000 -0.00001 -3.11454 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000033 0.000004 NO Predicted change in Energy=-4.260553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662873 5.297847 7.303299 2 9 0 -1.115653 7.886344 3.839868 3 9 0 3.871864 9.625132 3.880089 4 8 0 3.127802 5.625983 4.908668 5 1 0 3.270935 5.387739 3.971058 6 7 0 5.252026 7.466607 0.949482 7 7 0 4.356809 6.058990 2.460676 8 7 0 4.951653 7.099781 3.082303 9 7 0 2.052682 7.546142 8.478879 10 7 0 -0.381784 9.414913 15.449807 11 6 0 4.559839 6.325036 1.182955 12 6 0 5.477013 7.928125 2.168047 13 6 0 4.940472 7.187609 4.534567 14 6 0 3.542872 6.931897 5.064723 15 6 0 2.414143 8.001713 4.925906 16 6 0 1.062397 7.494040 4.595305 17 6 0 0.109793 8.335887 4.151105 18 6 0 0.327131 9.769129 4.247153 19 6 0 1.611760 10.168311 4.193299 20 6 0 2.643302 9.340760 4.360047 21 6 0 3.073879 7.582661 6.296115 22 6 0 2.299756 6.919811 7.366342 23 6 0 1.022807 5.519426 8.877781 24 6 0 1.327074 6.766039 9.352727 25 6 0 0.954273 7.320379 10.668122 26 6 0 0.241058 6.558343 11.603411 27 6 0 -0.105491 7.092093 12.834211 28 6 0 0.262359 8.406721 13.145970 29 6 0 0.975646 9.178392 12.222414 30 6 0 1.316658 8.633851 10.993368 31 6 0 -0.094543 8.965119 14.422062 32 1 0 4.195743 5.673643 0.401743 33 1 0 5.998569 8.836169 2.433834 34 1 0 0.841145 6.442078 4.726853 35 1 0 -0.509943 10.399782 4.541522 36 1 0 3.695269 8.382465 6.686665 37 1 0 0.469842 4.725178 9.357379 38 1 0 -0.047593 5.538328 11.374938 39 1 0 -0.657215 6.498879 13.554569 40 1 0 1.257453 10.195601 12.470240 41 1 0 1.868486 9.222152 10.270177 42 1 0 5.320266 8.165777 4.818329 43 1 0 5.591571 6.411128 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943350 5.282076 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049990 4.280758 0.977937 0.000000 6 N 7.612919 7.005559 3.892626 4.855449 4.168494 7 N 5.593535 5.932052 3.868756 2.773197 1.977613 8 N 5.646224 6.164803 2.860035 2.972226 2.558474 9 N 2.566861 5.628011 5.364745 4.193959 5.144248 10 N 9.353954 11.733106 12.328669 11.738347 12.701267 11 C 6.848806 6.458180 4.317230 4.052203 3.211436 12 C 6.916418 6.801469 2.896105 4.281315 3.817223 13 C 4.688255 6.135756 2.740763 2.421653 2.518815 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677947 3.694895 2.419540 2.480665 2.911818 16 C 3.537947 2.338481 3.598081 2.802451 3.115097 17 C 4.645220 1.341892 3.986073 4.126241 4.326293 18 C 5.578225 2.406737 3.566595 5.044504 5.285715 19 C 5.778939 3.573664 2.345466 4.841785 5.065187 20 C 5.095991 4.063946 1.349293 3.786199 4.021394 21 C 2.868054 4.865958 3.262767 2.399271 3.203498 22 C 1.743664 5.003521 4.684468 2.898243 3.849466 23 C 1.713995 5.962876 7.067593 4.494020 5.398829 24 C 2.543326 6.132994 6.678334 4.928692 5.885633 25 C 3.989335 7.157511 7.739614 6.384866 7.345250 26 C 4.701210 7.992300 9.068498 7.349978 8.294775 27 C 6.077617 9.085674 10.119879 8.684347 9.636418 28 C 6.764862 9.421955 10.018464 9.154038 10.116561 29 C 6.303063 8.735559 8.842061 8.410842 9.366017 30 C 4.986522 7.592593 7.623022 7.025033 7.979304 31 C 8.198426 10.685937 11.282783 10.584800 11.547622 32 H 7.361258 6.702812 5.274282 4.631970 3.698245 33 H 7.418199 7.313772 2.690166 4.967032 4.657759 34 H 2.936422 2.588766 4.475947 2.434722 2.754403 35 H 6.195020 2.678912 4.498645 6.013081 6.304049 36 H 3.745096 5.612073 3.074455 3.328886 4.064845 37 H 2.443464 6.553602 8.098395 5.259964 6.107173 38 H 4.422869 7.964371 9.393448 7.204406 8.114971 39 H 6.775225 9.823983 11.130211 9.478392 10.416750 40 H 7.130894 9.243788 8.997292 9.030890 9.970243 41 H 4.923903 7.213761 6.708886 6.577544 7.506563 42 H 5.270353 6.515867 2.260062 3.356429 3.554592 43 H 4.715473 6.955891 3.797529 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613576 6.142174 0.000000 10 N 15.677855 14.227931 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592505 13 C 3.609396 2.432173 1.454960 4.901579 12.346245 14 C 4.488021 2.864528 2.437794 3.775503 11.376215 15 C 4.914455 3.691271 3.263634 3.600252 10.980293 16 C 5.553897 4.179613 4.191769 4.008182 11.117357 17 C 6.119526 5.106756 5.110177 4.809173 11.360749 18 C 6.358525 5.761505 5.465208 5.081997 11.230649 19 C 5.574324 5.236773 4.669590 5.043449 11.456474 20 C 4.685067 4.160977 3.461662 4.531475 11.495191 21 C 5.774451 4.321814 3.753371 2.410111 9.954338 22 C 7.084559 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561719 7.250323 1.377926 6.863754 25 C 10.627514 8.973881 8.577433 2.459728 5.388565 26 C 11.808512 10.038843 9.751520 3.744387 4.831427 27 C 13.041857 11.339738 10.985193 4.881884 3.509013 28 C 13.211167 11.681262 11.179221 5.072238 2.595965 29 C 12.177711 10.791407 10.181890 4.223541 3.509220 30 C 10.850311 9.416967 8.840335 2.836812 4.832661 31 C 14.571951 13.089495 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167718 33 H 2.153213 3.226270 2.128752 7.333264 14.507219 34 H 5.896955 4.200264 4.475869 4.094445 11.194420 35 H 7.396388 6.845266 6.545866 5.496643 10.953404 36 H 6.014778 4.867766 4.026810 2.570906 9.720133 37 H 10.053728 8.028205 8.068578 3.351863 7.735410 38 H 11.853032 9.956602 9.808078 4.102394 5.634195 39 H 13.955066 12.182299 11.894909 5.848328 3.488703 40 H 12.495275 11.265386 10.552941 4.856231 3.489182 41 H 10.070037 8.785537 8.104068 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128563 43 H 4.146495 2.796508 2.086466 5.128388 12.452103 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628708 4.122181 2.682956 1.561347 0.000000 16 C 5.024222 5.056564 3.890637 2.586332 1.481298 17 C 5.714573 5.736361 4.980065 3.819937 2.453980 18 C 6.258347 5.850920 5.294315 4.365695 2.817815 19 C 5.702991 4.905126 4.481224 3.868197 2.423774 20 C 4.781383 3.851016 3.153333 2.666162 1.471652 21 C 5.471207 4.789086 2.596784 1.469617 1.577444 22 C 6.610296 6.175268 3.881243 2.615900 2.671951 23 C 8.507054 8.406088 6.082306 4.783849 4.869793 24 C 8.797184 8.378071 6.037304 4.829519 4.722855 25 C 10.196039 9.647581 7.316277 6.184646 5.963932 26 C 11.282385 10.877391 8.511700 7.334573 7.169009 27 C 12.573999 12.067740 9.713648 8.584938 8.349686 28 C 12.880819 12.162914 9.875589 8.845532 8.506684 29 C 11.952311 11.086738 8.876151 7.929056 7.529467 30 C 10.587401 9.782275 7.545844 6.557554 6.198240 31 C 14.279611 13.501055 11.237148 10.243270 9.869075 32 H 1.080357 3.137543 4.463961 4.873687 5.390924 33 H 3.152845 1.080373 2.872350 4.071643 4.444643 34 H 5.138249 5.499737 4.171004 2.766480 2.224052 35 H 7.320261 6.898269 6.326542 5.359596 3.801153 36 H 5.938966 4.878416 2.758575 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721889 5.844137 38 H 11.212665 10.999966 8.625057 7.392718 7.329286 39 H 13.427760 13.012471 10.638087 9.481863 9.281465 40 H 12.381027 11.361395 9.251354 8.409315 7.941540 41 H 9.910312 8.963285 6.817162 5.928372 5.508943 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064912 3.639397 2.650409 22 C 3.088598 4.139922 4.662531 4.592852 3.875155 23 C 4.715959 5.577411 6.323500 6.625962 6.135024 24 C 4.820073 5.568040 6.007106 6.186776 5.769619 25 C 6.076262 6.649505 6.900618 7.103966 6.835684 26 C 7.117842 7.662490 8.026898 8.355864 8.122743 27 C 8.330972 8.774377 9.005068 9.331529 9.188244 28 C 8.636372 8.996438 9.002738 9.223579 9.150616 29 C 7.811360 8.161222 8.023361 8.114879 8.038921 30 C 6.503771 6.954270 6.912267 6.977291 6.801519 31 C 10.003386 10.292242 10.215332 10.439671 10.434608 32 H 5.542352 6.151443 6.821022 6.422999 5.614801 33 H 5.553293 6.154428 6.026919 4.910643 3.901631 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383881 3.707712 2.727291 37 H 5.540313 6.346033 7.181658 7.589427 7.141488 38 H 7.142850 7.748217 8.297313 8.704374 8.420695 39 H 9.176918 9.611870 9.914205 10.307588 10.173935 40 H 8.327729 8.601376 8.286527 8.284565 8.272035 41 H 5.986679 6.428181 6.241136 6.155451 5.961883 42 H 4.316296 5.255773 5.275260 4.260730 2.959180 43 H 4.669946 5.863859 6.283110 5.524523 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462701 10.891162 33 H 5.004229 6.456259 8.791101 8.601127 9.774766 34 H 2.957805 3.053306 4.256112 4.662595 6.006904 35 H 4.884521 5.290010 6.705993 6.302889 7.011553 36 H 1.085515 2.132786 4.487765 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464760 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348243 43 H 3.088171 4.117979 6.093897 6.143293 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231738 13.614572 12.742863 11.368135 33 H 11.064293 12.184794 12.158882 11.007414 9.758425 34 H 6.903671 8.188278 8.664661 7.980534 6.655764 35 H 8.074090 8.937174 8.865961 7.918009 6.934068 36 H 6.279601 7.341877 7.314923 6.218872 4.926326 37 H 2.908178 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738891 9.746286 8.644165 7.374217 43 H 8.543081 9.755001 9.981933 9.051266 7.732933 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448430 4.169070 0.000000 34 H 10.061726 5.527242 6.130957 0.000000 35 H 9.992792 7.849691 7.017689 4.186073 0.000000 36 H 8.633570 6.862101 4.857737 3.968878 5.133713 37 H 6.629227 9.746042 9.767423 4.952512 7.506902 38 H 4.585855 11.765850 11.286061 6.767839 8.398992 39 H 2.674226 14.043826 13.169402 8.954154 9.822105 40 H 2.674246 13.218558 11.182829 8.615235 8.125881 41 H 4.599750 10.742162 8.866501 6.285911 6.313575 42 H 11.053994 5.194374 2.568139 4.800212 6.249699 43 H 11.343265 4.809710 3.514595 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639129 2.235956 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.533005 6.343167 4.959135 4.302032 0.000000 41 H 4.108987 4.797101 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871669 10.715910 8.898223 43 H 3.242770 6.967331 8.596870 10.638603 9.472919 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079607 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276409 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668768427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000029 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2825 2672. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000462 -0.000000090 -0.000001130 2 9 0.000000261 0.000002087 -0.000000093 3 9 0.000000609 0.000001117 0.000001086 4 8 -0.000000245 0.000000644 -0.000000910 5 1 -0.000000257 0.000001205 -0.000000991 6 7 0.000000365 0.000002247 0.000000213 7 7 -0.000000022 0.000001656 -0.000000607 8 7 0.000000134 0.000001348 -0.000000036 9 7 -0.000000092 -0.000000769 -0.000000010 10 7 -0.000000167 -0.000003586 0.000000694 11 6 0.000000085 0.000002218 -0.000000475 12 6 0.000000381 0.000001650 0.000000361 13 6 0.000000165 0.000000573 -0.000000057 14 6 -0.000000000 0.000000805 -0.000000211 15 6 0.000000069 0.000000733 0.000000134 16 6 0.000000164 0.000001316 -0.000000072 17 6 0.000000281 0.000001643 0.000000253 18 6 0.000000555 0.000001536 0.000000928 19 6 0.000000753 0.000001468 0.000001131 20 6 0.000000503 0.000001145 0.000000869 21 6 0.000000079 0.000000134 0.000000172 22 6 -0.000000192 -0.000000208 -0.000000340 23 6 -0.000000537 -0.000000700 -0.000001017 24 6 -0.000000316 -0.000000975 -0.000000457 25 6 -0.000000311 -0.000001571 -0.000000185 26 6 -0.000000466 -0.000001854 -0.000000657 27 6 -0.000000472 -0.000002427 -0.000000387 28 6 -0.000000231 -0.000002638 0.000000233 29 6 0.000000004 -0.000002260 0.000000615 30 6 -0.000000068 -0.000001797 0.000000427 31 6 -0.000000253 -0.000003071 0.000000618 32 1 0.000000052 0.000002695 -0.000000784 33 1 0.000000505 0.000001388 0.000000828 34 1 -0.000000071 0.000001317 -0.000000617 35 1 0.000000652 0.000001657 0.000001153 36 1 0.000000178 -0.000000175 0.000000460 37 1 -0.000000708 -0.000000828 -0.000001447 38 1 -0.000000664 -0.000001702 -0.000001109 39 1 -0.000000626 -0.000002621 -0.000000680 40 1 0.000000149 -0.000002455 0.000001192 41 1 0.000000094 -0.000001536 0.000000759 42 1 0.000000232 0.000000401 0.000000478 43 1 -0.000000109 0.000000279 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000029 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 48 DE= -4.50D-11 DEPred=-4.26D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.01D-04 DXMaxT set to 8.43D-02 ITU= 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00057 0.00123 0.00274 0.00602 Eigenvalues --- 0.00961 0.01183 0.01500 0.01529 0.01752 Eigenvalues --- 0.01807 0.01869 0.01988 0.02019 0.02076 Eigenvalues --- 0.02104 0.02146 0.02152 0.02162 0.02183 Eigenvalues --- 0.02206 0.02211 0.02229 0.02251 0.02345 Eigenvalues --- 0.02419 0.02509 0.02558 0.02583 0.02723 Eigenvalues --- 0.03014 0.03316 0.04220 0.05106 0.05255 Eigenvalues --- 0.05782 0.05884 0.06625 0.06750 0.07310 Eigenvalues --- 0.08237 0.08592 0.09060 0.09212 0.11771 Eigenvalues --- 0.13022 0.14940 0.15517 0.15833 0.15971 Eigenvalues --- 0.16000 0.16010 0.16041 0.16104 0.16148 Eigenvalues --- 0.16484 0.16660 0.17873 0.18998 0.20740 Eigenvalues --- 0.21992 0.22121 0.22762 0.22943 0.23876 Eigenvalues --- 0.23896 0.24115 0.24554 0.24743 0.24930 Eigenvalues --- 0.25200 0.26049 0.26674 0.27945 0.28390 Eigenvalues --- 0.29777 0.30407 0.31291 0.32432 0.32736 Eigenvalues --- 0.33463 0.33675 0.34239 0.34789 0.34989 Eigenvalues --- 0.35053 0.35267 0.35330 0.35392 0.35435 Eigenvalues --- 0.35468 0.35586 0.35652 0.35907 0.35961 Eigenvalues --- 0.36478 0.36966 0.38053 0.40328 0.42242 Eigenvalues --- 0.42557 0.43848 0.45339 0.45805 0.46569 Eigenvalues --- 0.46799 0.47623 0.48287 0.49479 0.50595 Eigenvalues --- 0.51148 0.51894 0.52161 0.52341 0.53721 Eigenvalues --- 0.55127 0.56386 0.57096 0.58532 0.61497 Eigenvalues --- 0.64566 0.67907 1.29906 Eigenvalue 1 is 1.54D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49673 0.49294 0.46694 0.46316 0.07914 D76 D57 D77 D90 D53 1 0.07414 0.06201 0.06112 0.05986 0.05918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.51756026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91140 0.23321 -0.14461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00001 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00001 -0.00001 1.64378 D7 2.86326 0.00000 0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22519 -0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00001 0.00000 -0.00001 -0.11253 D76 3.01609 -0.00000 -0.00001 -0.00000 -0.00001 3.01609 D77 1.20740 -0.00000 -0.00001 -0.00000 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00001 -0.00000 -0.00001 -1.94718 D79 -2.72965 -0.00000 -0.00001 -0.00000 -0.00001 -2.72965 D80 0.39897 -0.00000 -0.00001 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 -0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11812 0.00000 0.00000 0.00000 0.00000 -3.11812 D86 0.02447 0.00000 0.00000 0.00000 0.00000 0.02447 D87 0.02605 0.00000 0.00000 -0.00000 0.00000 0.02606 D88 -3.11454 -0.00000 0.00000 -0.00000 0.00000 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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=-3.631070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297852 7.303296 2 9 0 -1.115650 7.886336 3.839847 3 9 0 3.871866 9.625132 3.880095 4 8 0 3.127802 5.625983 4.908671 5 1 0 3.270934 5.387740 3.971060 6 7 0 5.252030 7.466610 0.949487 7 7 0 4.356809 6.058994 2.460679 8 7 0 4.951655 7.099783 3.082308 9 7 0 2.052678 7.546144 8.478879 10 7 0 -0.381766 9.414907 15.449818 11 6 0 4.559840 6.325040 1.182958 12 6 0 5.477017 7.928127 2.168053 13 6 0 4.940472 7.187610 4.534571 14 6 0 3.542871 6.931898 5.064725 15 6 0 2.414141 8.001712 4.925903 16 6 0 1.062397 7.494037 4.595298 17 6 0 0.109794 8.335881 4.151090 18 6 0 0.327130 9.769123 4.247135 19 6 0 1.611759 10.168308 4.193287 20 6 0 2.643301 9.340759 4.360044 21 6 0 3.073873 7.582663 6.296115 22 6 0 2.299748 6.919814 7.366341 23 6 0 1.022796 5.519431 8.877779 24 6 0 1.327067 6.766042 9.352727 25 6 0 0.954271 7.320381 10.668124 26 6 0 0.241059 6.558343 11.603414 27 6 0 -0.105485 7.092091 12.834216 28 6 0 0.262366 8.406719 13.145976 29 6 0 0.975651 9.178390 12.222418 30 6 0 1.316658 8.633851 10.993371 31 6 0 -0.094530 8.965115 14.422071 32 1 0 4.195744 5.673648 0.401746 33 1 0 5.998574 8.836169 2.433841 34 1 0 0.841145 6.442075 4.726848 35 1 0 -0.509947 10.399776 4.541497 36 1 0 3.695262 8.382469 6.686665 37 1 0 0.469829 4.725184 9.357376 38 1 0 -0.047593 5.538329 11.374940 39 1 0 -0.657207 6.498876 13.554576 40 1 0 1.257460 10.195599 12.470245 41 1 0 1.868484 9.222153 10.270179 42 1 0 5.320266 8.165778 4.818335 43 1 0 5.591569 6.411128 4.944995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049981 4.280757 0.977937 0.000000 6 N 7.612920 7.005547 3.892626 4.855450 4.168495 7 N 5.593535 5.932039 3.868754 2.773197 1.977614 8 N 5.646226 6.164796 2.860034 2.972226 2.558475 9 N 2.566861 5.628024 5.364742 4.193959 5.144248 10 N 9.353954 11.733139 12.328668 11.738347 12.701266 11 C 6.848806 6.458164 4.317229 4.052204 3.211437 12 C 6.916420 6.801462 2.896105 4.281316 3.817225 13 C 4.688258 6.135753 2.740762 2.421652 2.518816 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677945 3.694895 2.419540 2.480665 2.911815 16 C 3.537943 2.338481 3.598082 2.802450 3.115091 17 C 4.645217 1.341892 3.986075 4.126239 4.326285 18 C 5.578222 2.406737 3.566596 5.044503 5.285708 19 C 5.778937 3.573664 2.345466 4.841785 5.065182 20 C 5.095988 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865961 3.262763 2.399271 3.203497 22 C 1.743664 5.003526 4.684465 2.898243 3.849465 23 C 1.713995 5.962881 7.067590 4.494021 5.398829 24 C 2.543326 6.133007 6.678331 4.928693 5.885632 25 C 3.989335 7.157531 7.739611 6.384866 7.345249 26 C 4.701210 7.992322 9.068496 7.349977 8.294774 27 C 6.077616 9.085700 10.119877 8.684347 9.636418 28 C 6.764862 9.421984 10.018462 9.154038 10.116560 29 C 6.303063 8.735585 8.842059 8.410841 9.366016 30 C 4.986522 7.592615 7.623019 7.025033 7.979303 31 C 8.198426 10.685968 11.282782 10.584800 11.547622 32 H 7.361258 6.702793 5.274281 4.631971 3.698246 33 H 7.418201 7.313769 2.690168 4.967033 4.657760 34 H 2.936417 2.588765 4.475948 2.434721 2.754398 35 H 6.195018 2.678912 4.498645 6.013080 6.304043 36 H 3.745097 5.612075 3.074449 3.328886 4.064845 37 H 2.443464 6.553606 8.098392 5.259966 6.107174 38 H 4.422869 7.964391 9.393446 7.204405 8.114970 39 H 6.775225 9.824010 11.130209 9.478391 10.416750 40 H 7.130894 9.243816 8.997290 9.030890 9.970242 41 H 4.923903 7.213781 6.708882 6.577544 7.506563 42 H 5.270356 6.515868 2.260060 3.356429 3.554593 43 H 4.715477 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142173 0.000000 10 N 15.677855 14.227929 13.666034 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592503 13 C 3.609396 2.432173 1.454960 4.901578 12.346241 14 C 4.488021 2.864527 2.437794 3.775503 11.376214 15 C 4.914452 3.691266 3.263632 3.600255 10.980300 16 C 5.553892 4.179604 4.191765 4.008189 11.117372 17 C 6.119516 5.106744 5.110171 4.809183 11.360774 18 C 6.358513 5.761492 5.465201 5.082009 11.230677 19 C 5.574315 5.236764 4.669585 5.043457 11.456493 20 C 4.685062 4.160971 3.461659 4.531477 11.495200 21 C 5.774449 4.321812 3.753371 2.410111 9.954338 22 C 7.084559 5.388695 5.041621 1.300413 8.874604 23 C 9.194333 7.251617 7.177809 2.308104 7.767832 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577433 2.459728 5.388565 26 C 11.808512 10.038843 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985192 4.881884 3.509014 28 C 13.211166 11.681261 11.179219 5.072238 2.595965 29 C 12.177709 10.791405 10.181888 4.223541 3.509220 30 C 10.850310 9.416966 8.840333 2.836812 4.832661 31 C 14.571951 13.089494 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167718 33 H 2.153213 3.226270 2.128752 7.333264 14.507217 34 H 5.896952 4.200258 4.475867 4.094450 11.194433 35 H 7.396376 6.845254 6.545859 5.496657 10.953441 36 H 6.014777 4.867765 4.026810 2.570905 9.720130 37 H 10.053729 8.028206 8.068579 3.351863 7.735409 38 H 11.853032 9.956601 9.808077 4.102394 5.634195 39 H 13.955066 12.182299 11.894907 5.848328 3.488703 40 H 12.495273 11.265384 10.552939 4.856232 3.489182 41 H 10.070036 8.785535 8.104066 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945772 12.128558 43 H 4.146495 2.796508 2.086466 5.128387 12.452097 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561347 0.000000 16 C 5.024214 5.056562 3.890636 2.586332 1.481298 17 C 5.714560 5.736356 4.980064 3.819936 2.453980 18 C 6.258332 5.850913 5.294314 4.365694 2.817815 19 C 5.702979 4.905120 4.481224 3.868197 2.423774 20 C 4.781376 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469617 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082308 4.783850 4.869793 24 C 8.797183 8.378071 6.037304 4.829519 4.722857 25 C 10.196039 9.647580 7.316276 6.184646 5.963936 26 C 11.282385 10.877390 8.511698 7.334573 7.169013 27 C 12.573999 12.067739 9.713646 8.584937 8.349691 28 C 12.880818 12.162913 9.875586 8.845531 8.506690 29 C 11.952310 11.086737 8.876148 7.929055 7.529473 30 C 10.587400 9.782274 7.545842 6.557553 6.198245 31 C 14.279610 13.501053 11.237144 10.243269 9.869082 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071644 4.444644 34 H 5.138244 5.499736 4.171004 2.766480 2.224052 35 H 7.320245 6.898262 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022082 5.721890 5.844137 38 H 11.212665 10.999965 8.625055 7.392718 7.329289 39 H 13.427759 13.012470 10.638085 9.481863 9.281470 40 H 12.381026 11.361394 9.251351 8.409314 7.941546 41 H 9.910310 8.963284 6.817160 5.928371 5.508948 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639399 2.650409 22 C 3.088600 4.139926 4.662535 4.592855 3.875155 23 C 4.715961 5.577415 6.323504 6.625964 6.135024 24 C 4.820079 5.568050 6.007116 6.186783 5.769621 25 C 6.076271 6.649520 6.900634 7.103977 6.835688 26 C 7.117852 7.662507 8.026915 8.355875 8.122747 27 C 8.330984 8.774397 9.005089 9.331543 9.188250 28 C 8.636385 8.996460 9.002762 9.223595 9.150623 29 C 7.811373 8.161243 8.023384 8.114895 8.038928 30 C 6.503781 6.954288 6.912287 6.977305 6.801524 31 C 10.003401 10.292266 10.215359 10.439689 10.434616 32 H 5.542342 6.151427 6.821005 6.422985 5.614793 33 H 5.553293 6.154426 6.026916 4.910641 3.901632 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391684 4.383883 3.707713 2.727290 37 H 5.540314 6.346036 7.181661 7.589428 7.141488 38 H 7.142859 7.748231 8.297328 8.704384 8.420699 39 H 9.176930 9.611890 9.914227 10.307602 10.173941 40 H 8.327742 8.601398 8.286552 8.284583 8.272042 41 H 5.986689 6.428197 6.241155 6.155464 5.961888 42 H 4.316298 5.255775 5.275263 4.260732 2.959182 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462700 10.891162 33 H 5.004230 6.456260 8.791102 8.601128 9.774765 34 H 2.957806 3.053307 4.256113 4.662600 6.006911 35 H 4.884524 5.290016 6.705998 6.302902 7.011574 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751388 4.143463 6.476920 6.202065 7.348241 43 H 3.088173 4.117981 6.093899 6.143293 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231738 13.614571 12.742862 11.368134 33 H 11.064292 12.184792 12.158880 11.007413 9.758424 34 H 6.903679 8.188288 8.664672 7.980545 6.655773 35 H 8.074112 8.937201 8.865992 7.918039 6.934094 36 H 6.279600 7.341876 7.314921 6.218870 4.926324 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626673 9.738888 9.746282 8.644161 7.374215 43 H 8.543078 9.754996 9.981928 9.051262 7.732931 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448428 4.169070 0.000000 34 H 10.061738 5.527235 6.130958 0.000000 35 H 9.992826 7.849672 7.017687 4.186072 0.000000 36 H 8.633568 6.862099 4.857737 3.968878 5.133717 37 H 6.629226 9.746043 9.767424 4.952513 7.506906 38 H 4.585855 11.765850 11.286060 6.767847 8.399011 39 H 2.674226 14.043827 13.169401 8.954165 9.822133 40 H 2.674246 13.218557 11.182828 8.615246 8.125913 41 H 4.599750 10.742160 8.866500 6.285919 6.313599 42 H 11.053990 5.194374 2.568139 4.800213 6.249702 43 H 11.343259 4.809711 3.514595 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639128 2.235955 0.000000 39 H 8.346263 4.693898 2.458676 0.000000 40 H 6.533002 6.343166 4.959136 4.302033 0.000000 41 H 4.108985 4.797101 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871667 10.715906 8.898219 43 H 3.242774 6.967334 8.596868 10.638599 9.472915 41 42 43 41 H 0.000000 42 H 6.538603 0.000000 43 H 7.079605 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667763742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2120 1791. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2904 1762. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000409 -0.000000143 -0.000001158 2 9 0.000000106 0.000002072 -0.000000038 3 9 0.000000540 0.000001101 0.000000994 4 8 -0.000000269 0.000000792 -0.000000839 5 1 -0.000000209 0.000001173 -0.000000986 6 7 0.000000334 0.000002250 0.000000215 7 7 -0.000000020 0.000001597 -0.000000573 8 7 0.000000173 0.000001364 -0.000000088 9 7 -0.000000232 -0.000000767 -0.000000015 10 7 -0.000000244 -0.000003564 0.000000633 11 6 0.000000129 0.000002284 -0.000000478 12 6 0.000000362 0.000001621 0.000000359 13 6 0.000000101 0.000000628 -0.000000007 14 6 -0.000000081 0.000000452 -0.000000319 15 6 0.000000180 0.000000992 0.000000174 16 6 0.000000144 0.000001278 -0.000000153 17 6 0.000000500 0.000001546 0.000000291 18 6 0.000000568 0.000001662 0.000000906 19 6 0.000000793 0.000001469 0.000001220 20 6 0.000000433 0.000001097 0.000000858 21 6 -0.000000019 0.000000146 0.000000090 22 6 -0.000000121 -0.000000237 -0.000000221 23 6 -0.000000493 -0.000000678 -0.000000991 24 6 -0.000000227 -0.000000909 -0.000000488 25 6 -0.000000269 -0.000001557 -0.000000177 26 6 -0.000000427 -0.000001830 -0.000000702 27 6 -0.000000522 -0.000002498 -0.000000410 28 6 -0.000000228 -0.000002654 0.000000155 29 6 0.000000029 -0.000002200 0.000000584 30 6 -0.000000068 -0.000001908 0.000000395 31 6 -0.000000232 -0.000003030 0.000000795 32 1 0.000000048 0.000002698 -0.000000778 33 1 0.000000494 0.000001385 0.000000831 34 1 -0.000000072 0.000001335 -0.000000655 35 1 0.000000643 0.000001663 0.000001226 36 1 0.000000180 -0.000000174 0.000000484 37 1 -0.000000690 -0.000000852 -0.000001476 38 1 -0.000000667 -0.000001688 -0.000001094 39 1 -0.000000650 -0.000002605 -0.000000670 40 1 0.000000128 -0.000002447 0.000001202 41 1 0.000000103 -0.000001535 0.000000776 42 1 0.000000236 0.000000402 0.000000471 43 1 -0.000000077 0.000000266 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000060 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 49 DE= 1.91D-11 DEPred=-3.63D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00050 0.00205 0.00261 0.00567 Eigenvalues --- 0.01089 0.01168 0.01504 0.01527 0.01742 Eigenvalues --- 0.01805 0.01882 0.01978 0.02009 0.02073 Eigenvalues --- 0.02102 0.02146 0.02149 0.02174 0.02184 Eigenvalues --- 0.02205 0.02210 0.02217 0.02258 0.02335 Eigenvalues --- 0.02404 0.02494 0.02530 0.02563 0.02700 Eigenvalues --- 0.03047 0.03304 0.04146 0.05109 0.05345 Eigenvalues --- 0.05794 0.05890 0.06620 0.06754 0.07309 Eigenvalues --- 0.08327 0.08561 0.09151 0.09511 0.12158 Eigenvalues --- 0.13138 0.14622 0.15079 0.15656 0.15964 Eigenvalues --- 0.15997 0.16011 0.16033 0.16062 0.16145 Eigenvalues --- 0.16422 0.16661 0.17872 0.18881 0.20689 Eigenvalues --- 0.21968 0.22191 0.22727 0.22859 0.23837 Eigenvalues --- 0.23961 0.24105 0.24247 0.24725 0.24838 Eigenvalues --- 0.25155 0.26026 0.26605 0.27953 0.28232 Eigenvalues --- 0.29721 0.30458 0.31121 0.32419 0.32708 Eigenvalues --- 0.32827 0.33518 0.34301 0.34923 0.34992 Eigenvalues --- 0.35027 0.35258 0.35328 0.35402 0.35432 Eigenvalues --- 0.35460 0.35583 0.35652 0.35907 0.35960 Eigenvalues --- 0.36513 0.36864 0.37711 0.40342 0.42141 Eigenvalues --- 0.42521 0.42850 0.45506 0.45810 0.46556 Eigenvalues --- 0.46777 0.47606 0.48300 0.49231 0.50409 Eigenvalues --- 0.51037 0.51510 0.52084 0.52353 0.53554 Eigenvalues --- 0.55054 0.56287 0.57005 0.58483 0.61410 Eigenvalues --- 0.64539 0.67829 1.29575 Eigenvalue 1 is 2.03D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.49593 0.49465 0.46875 0.46748 -0.07079 D75 D78 D77 D83 D80 1 -0.06961 -0.06844 -0.06726 0.06249 -0.06115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.75882400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35842 0.64158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00001 0.00001 0.00038 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00001 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00001 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 -0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00000 0.00002 0.00003 -0.11250 D76 3.01609 0.00000 0.00000 0.00002 0.00003 3.01611 D77 1.20739 0.00000 0.00000 0.00002 0.00003 1.20742 D78 -1.94718 0.00000 0.00000 0.00002 0.00003 -1.94715 D79 -2.72965 0.00000 0.00000 0.00002 0.00002 -2.72963 D80 0.39896 0.00000 0.00000 0.00002 0.00002 0.39899 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11812 -0.00000 -0.00000 0.00002 0.00002 -3.11810 D86 0.02447 -0.00000 -0.00000 0.00002 0.00002 0.02449 D87 0.02606 -0.00000 -0.00000 0.00002 0.00002 0.02608 D88 -3.11454 0.00000 -0.00000 0.00003 0.00002 -3.11452 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000036 0.000004 NO Predicted change in Energy=-2.520466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662902 5.297831 7.303308 2 9 0 -1.115649 7.886375 3.839908 3 9 0 3.871883 9.625126 3.880101 4 8 0 3.127801 5.625977 4.908663 5 1 0 3.270922 5.387739 3.971049 6 7 0 5.251997 7.466614 0.949467 7 7 0 4.356792 6.058989 2.460661 8 7 0 4.951647 7.099774 3.082290 9 7 0 2.052695 7.546134 8.478880 10 7 0 -0.381835 9.414932 15.449779 11 6 0 4.559809 6.325044 1.182940 12 6 0 5.476999 7.928123 2.168033 13 6 0 4.940479 7.187592 4.534554 14 6 0 3.542881 6.931888 5.064721 15 6 0 2.414157 8.001711 4.925918 16 6 0 1.062405 7.494051 4.595326 17 6 0 0.109803 8.335906 4.151137 18 6 0 0.327153 9.769146 4.247190 19 6 0 1.611785 10.168320 4.193328 20 6 0 2.643321 9.340760 4.360064 21 6 0 3.073901 7.582648 6.296119 22 6 0 2.299776 6.919799 7.366347 23 6 0 1.022831 5.519413 8.877788 24 6 0 1.327087 6.766030 9.352729 25 6 0 0.954275 7.320376 10.668119 26 6 0 0.241084 6.558331 11.603419 27 6 0 -0.105479 7.092086 12.834212 28 6 0 0.262333 8.406730 13.145954 29 6 0 0.975597 9.178409 12.222387 30 6 0 1.316623 8.633862 10.993348 31 6 0 -0.094583 8.965133 14.422040 32 1 0 4.195703 5.673657 0.401728 33 1 0 5.998563 8.836161 2.433821 34 1 0 0.841146 6.442090 4.726873 35 1 0 -0.509914 10.399804 4.541567 36 1 0 3.695299 8.382447 6.686670 37 1 0 0.469867 4.725165 9.357386 38 1 0 -0.047537 5.538304 11.374960 39 1 0 -0.657184 6.498865 13.554579 40 1 0 1.257376 10.195629 12.470200 41 1 0 1.868433 9.222170 10.270149 42 1 0 5.320284 8.165755 4.818320 43 1 0 5.591573 6.411102 4.944967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139655 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925292 4.195806 0.000000 5 H 3.701049 5.049988 4.280756 0.977937 0.000000 6 N 7.612918 7.005553 3.892622 4.855449 4.168494 7 N 5.593535 5.932055 3.868756 2.773199 1.977616 8 N 5.646223 6.164804 2.860034 2.972226 2.558475 9 N 2.566861 5.627986 5.364738 4.193961 5.144248 10 N 9.353954 11.733034 12.328656 11.738350 12.701266 11 C 6.848806 6.458178 4.317229 4.052204 3.211436 12 C 6.916417 6.801464 2.896100 4.281315 3.817223 13 C 4.688252 6.135757 2.740762 2.421653 2.518815 14 C 3.348990 4.910510 2.960590 1.379148 1.911669 15 C 3.677953 3.694895 2.419540 2.480665 2.911816 16 C 3.537958 2.338481 3.598082 2.802452 3.115095 17 C 4.645234 1.341892 3.986074 4.126241 4.326290 18 C 5.578239 2.406737 3.566596 5.044504 5.285712 19 C 5.778949 3.573664 2.345466 4.841785 5.065185 20 C 5.095997 4.063946 1.349293 3.786198 4.021392 21 C 2.868055 4.865958 3.262765 2.399271 3.203497 22 C 1.743664 5.003515 4.684466 2.898243 3.849465 23 C 1.713995 5.962872 7.067592 4.494020 5.398828 24 C 2.543326 6.132970 6.678329 4.928693 5.885632 25 C 3.989335 7.157472 7.739606 6.384868 7.345249 26 C 4.701210 7.992279 9.068493 7.349978 8.294774 27 C 6.077617 9.085640 10.119872 8.684349 9.636418 28 C 6.764862 9.421894 10.018452 9.154041 10.116560 29 C 6.303063 8.735480 8.842045 8.410845 9.366017 30 C 4.986523 7.592522 7.623008 7.025036 7.979303 31 C 8.198426 10.685869 11.282771 10.584803 11.547622 32 H 7.361259 6.702810 5.274282 4.631970 3.698246 33 H 7.418196 7.313766 2.690159 4.967031 4.657758 34 H 2.936432 2.588766 4.475948 2.434724 2.754403 35 H 6.195036 2.678911 4.498646 6.013082 6.304047 36 H 3.745095 5.612072 3.074453 3.328887 4.064845 37 H 2.443464 6.553600 8.098394 5.259963 6.107171 38 H 4.422870 7.964377 9.393448 7.204405 8.114970 39 H 6.775225 9.823961 11.130206 9.478392 10.416749 40 H 7.130894 9.243691 8.997273 9.030894 9.970243 41 H 4.923903 7.213674 6.708867 6.577549 7.506564 42 H 5.270351 6.515871 2.260063 3.356429 3.554592 43 H 4.715464 6.955891 3.797528 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613578 6.142178 0.000000 10 N 15.677853 14.227935 13.666045 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592509 13 C 3.609397 2.432173 1.454960 4.901587 12.346263 14 C 4.488021 2.864530 2.437795 3.775504 11.376218 15 C 4.914451 3.691272 3.263635 3.600243 10.980275 16 C 5.553893 4.179615 4.191770 4.008164 11.117319 17 C 6.119520 5.106758 5.110177 4.809150 11.360692 18 C 6.358515 5.761505 5.465207 5.081976 11.230590 19 C 5.574315 5.236774 4.669589 5.043433 11.456431 20 C 4.685060 4.160978 3.461661 4.531464 11.495167 21 C 5.774449 4.321815 3.753372 2.410111 9.954339 22 C 7.084558 5.388697 5.041622 1.300413 8.874605 23 C 9.194331 7.251618 7.177809 2.308104 7.767832 24 C 9.301105 7.561721 7.250326 1.377926 6.863754 25 C 10.627511 8.973883 8.577439 2.459728 5.388565 26 C 11.808511 10.038845 9.751523 3.744387 4.831427 27 C 13.041855 11.339741 10.985198 4.881884 3.509014 28 C 13.211165 11.681266 11.179228 5.072239 2.595965 29 C 12.177708 10.791411 10.181899 4.223542 3.509220 30 C 10.850308 9.416971 8.840344 2.836813 4.832661 31 C 14.571949 13.089499 12.551252 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167710 33 H 2.153213 3.226270 2.128752 7.333265 14.507226 34 H 5.896953 4.200268 4.475871 4.094425 11.194382 35 H 7.396378 6.845267 6.545865 5.496620 10.953331 36 H 6.014778 4.867769 4.026812 2.570911 9.720141 37 H 10.053727 8.028206 8.068578 3.351863 7.735410 38 H 11.853031 9.956603 9.808079 4.102394 5.634195 39 H 13.955064 12.182302 11.894912 5.848328 3.488703 40 H 12.495271 11.265391 10.552953 4.856232 3.489183 41 H 10.070035 8.785542 8.104079 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945783 12.128583 43 H 4.146497 2.796506 2.086466 5.128401 12.452136 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058403 3.622720 1.516490 0.000000 15 C 4.628706 4.122177 2.682957 1.561347 0.000000 16 C 5.024220 5.056561 3.890638 2.586333 1.481298 17 C 5.714570 5.736356 4.980066 3.819937 2.453980 18 C 6.258342 5.850912 5.294315 4.365695 2.817815 19 C 5.702986 4.905118 4.481224 3.868196 2.423774 20 C 4.781380 3.851009 3.153333 2.666161 1.471652 21 C 5.471207 4.789084 2.596786 1.469616 1.577444 22 C 6.610295 6.175267 3.881246 2.615900 2.671949 23 C 8.507053 8.406088 6.082308 4.783850 4.869792 24 C 8.797183 8.378071 6.037311 4.829520 4.722848 25 C 10.196038 9.647582 7.316288 6.184648 5.963921 26 C 11.282384 10.877391 8.511706 7.334574 7.169004 27 C 12.573998 12.067742 9.713657 8.584939 8.349677 28 C 12.880817 12.162917 9.875604 8.845534 8.506667 29 C 11.952308 11.086743 8.876171 7.929059 7.529445 30 C 10.587399 9.782279 7.545863 6.557557 6.198218 31 C 14.279608 13.501059 11.237165 10.243273 9.869057 32 H 1.080357 3.137542 4.463961 4.873688 5.390922 33 H 3.152845 1.080373 2.872351 4.071641 4.444639 34 H 5.138251 5.499736 4.171006 2.766481 2.224051 35 H 7.320256 6.898261 6.326542 5.359596 3.801153 36 H 5.938967 4.878416 2.758578 2.181299 2.210550 37 H 9.279483 9.328296 7.022082 5.721889 5.844137 38 H 11.212666 10.999965 8.625057 7.392718 7.329288 39 H 13.427759 13.012471 10.638094 9.481864 9.281459 40 H 12.381023 11.361401 9.251379 8.409319 7.941512 41 H 9.910309 8.963291 6.817186 5.928376 5.508915 42 H 4.145182 2.665529 1.087004 2.177683 2.912741 43 H 3.901896 3.166361 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639397 2.650409 22 C 3.088593 4.139917 4.662527 4.592849 3.875153 23 C 4.715956 5.577408 6.323499 6.625962 6.135023 24 C 4.820058 5.568020 6.007088 6.186764 5.769611 25 C 6.076238 6.649472 6.900586 7.103944 6.835670 26 C 7.117830 7.662474 8.026883 8.355854 8.122736 27 C 8.330953 8.774351 9.005042 9.331511 9.188233 28 C 8.636338 8.996389 9.002688 9.223543 9.150595 29 C 7.811316 8.161157 8.023292 8.114829 8.038892 30 C 6.503728 6.954210 6.912205 6.977246 6.801492 31 C 10.003350 10.292188 10.215276 10.439631 10.434585 32 H 5.542351 6.151440 6.821018 6.422995 5.614799 33 H 5.553289 6.154422 6.026910 4.910634 3.901625 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477800 4.391681 4.383880 3.707711 2.727291 37 H 5.540311 6.346032 7.181659 7.589428 7.141488 38 H 7.142853 7.748222 8.297320 8.704380 8.420698 39 H 9.176906 9.611853 9.914190 10.307577 10.173928 40 H 8.327675 8.601296 8.286440 8.284501 8.271997 41 H 5.986626 6.428106 6.241055 6.155390 5.961847 42 H 4.316300 5.255777 5.275263 4.260732 2.959183 43 H 4.669945 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324843 9.051768 9.462698 10.891158 33 H 5.004227 6.456258 8.791100 8.601129 9.774768 34 H 2.957804 3.053298 4.256106 4.662577 6.006878 35 H 4.884521 5.290006 6.705992 6.302869 7.011516 36 H 1.085515 2.132787 4.487766 3.915240 4.949055 37 H 4.931284 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716967 2.736114 2.163107 39 H 8.232911 6.871319 5.064993 4.654488 3.406367 40 H 6.945984 6.153615 5.901477 4.635259 3.406823 41 H 4.464761 3.730822 4.045259 2.677188 2.147297 42 H 2.751389 4.143466 6.476922 6.202074 7.348255 43 H 3.088172 4.117982 6.093899 6.143304 7.421980 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231734 13.614566 12.742855 11.368128 33 H 11.064294 12.184796 12.158887 11.007422 9.758432 34 H 6.903656 8.188256 8.664627 7.980492 6.655723 35 H 8.074073 8.937143 8.865900 7.917925 6.933993 36 H 6.279604 7.341881 7.314930 6.218883 4.926336 37 H 2.908179 4.245193 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409085 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626683 9.738901 9.746303 8.644188 7.374239 43 H 8.543090 9.755016 9.981960 9.051302 7.732967 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061689 5.527244 6.130956 0.000000 35 H 9.992723 7.849686 7.017681 4.186072 0.000000 36 H 8.633578 6.862102 4.857736 3.968876 5.133713 37 H 6.629227 9.746041 9.767421 4.952508 7.506904 38 H 4.585855 11.765850 11.286060 6.767839 8.399001 39 H 2.674226 14.043824 13.169403 8.954139 9.822087 40 H 2.674246 13.218548 11.182839 8.615185 8.125774 41 H 4.599750 10.742154 8.866510 6.285863 6.313478 42 H 11.054014 5.194374 2.568139 4.800215 6.249702 43 H 11.343295 4.809710 3.514599 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639129 2.235957 0.000000 39 H 8.346267 4.693899 2.458676 0.000000 40 H 6.533018 6.343167 4.959136 4.302033 0.000000 41 H 4.109002 4.797101 4.296791 4.958086 2.482184 42 H 2.485611 7.481131 8.871670 10.715917 8.898251 43 H 3.242774 6.967331 8.596868 10.638613 9.472963 41 42 43 41 H 0.000000 42 H 6.538634 0.000000 43 H 7.079650 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276421 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675902762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000008 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2467 1735. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000366 0.000000002 -0.000001223 2 9 0.000000181 0.000001985 -0.000000068 3 9 0.000000534 0.000001129 0.000001066 4 8 -0.000000194 0.000001110 -0.000000759 5 1 -0.000000182 0.000001059 -0.000001136 6 7 0.000000336 0.000002093 0.000000161 7 7 -0.000000012 0.000001754 -0.000000520 8 7 -0.000000062 0.000001245 -0.000000107 9 7 -0.000000155 -0.000000730 -0.000000005 10 7 -0.000000152 -0.000003659 0.000000564 11 6 0.000000043 0.000002230 -0.000000432 12 6 0.000000578 0.000001612 0.000000624 13 6 -0.000000118 0.000000657 0.000000121 14 6 -0.000000134 0.000000295 -0.000000370 15 6 0.000000514 0.000001063 0.000000147 16 6 0.000000086 0.000001237 -0.000000079 17 6 0.000000454 0.000002116 0.000000190 18 6 0.000000511 0.000001167 0.000000908 19 6 0.000000433 0.000001651 0.000001117 20 6 0.000000600 0.000001008 0.000000957 21 6 -0.000000096 -0.000000032 0.000000179 22 6 -0.000000039 -0.000000261 -0.000000358 23 6 -0.000000565 -0.000000719 -0.000001030 24 6 -0.000000227 -0.000000949 -0.000000493 25 6 -0.000000293 -0.000001452 -0.000000073 26 6 -0.000000472 -0.000001851 -0.000000665 27 6 -0.000000384 -0.000002037 -0.000000290 28 6 -0.000000266 -0.000002843 0.000000155 29 6 -0.000000154 -0.000002396 0.000000825 30 6 -0.000000095 -0.000001953 0.000000368 31 6 -0.000000220 -0.000002976 0.000000680 32 1 0.000000055 0.000002709 -0.000000847 33 1 0.000000486 0.000001523 0.000000802 34 1 -0.000000101 0.000001240 -0.000000645 35 1 0.000000797 0.000001654 0.000001155 36 1 0.000000140 -0.000000153 0.000000468 37 1 -0.000000754 -0.000000810 -0.000001397 38 1 -0.000000652 -0.000001767 -0.000001186 39 1 -0.000000627 -0.000002609 -0.000000714 40 1 0.000000159 -0.000002478 0.000001191 41 1 0.000000167 -0.000001517 0.000000670 42 1 0.000000225 0.000000408 0.000000431 43 1 0.000000023 0.000000245 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000074 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 50 DE= -9.09D-12 DEPred=-2.52D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00035 0.00125 0.00285 0.00746 Eigenvalues --- 0.00976 0.01136 0.01499 0.01527 0.01741 Eigenvalues --- 0.01789 0.01853 0.01975 0.01995 0.02066 Eigenvalues --- 0.02093 0.02124 0.02146 0.02160 0.02183 Eigenvalues --- 0.02206 0.02212 0.02224 0.02263 0.02342 Eigenvalues --- 0.02406 0.02505 0.02554 0.02578 0.02728 Eigenvalues --- 0.03016 0.03247 0.04100 0.05139 0.05381 Eigenvalues --- 0.05794 0.05894 0.06497 0.06706 0.07320 Eigenvalues --- 0.08289 0.08436 0.09106 0.09237 0.11935 Eigenvalues --- 0.13081 0.14696 0.15218 0.15709 0.15964 Eigenvalues --- 0.15998 0.16011 0.16035 0.16103 0.16149 Eigenvalues --- 0.16446 0.16717 0.17896 0.19225 0.20640 Eigenvalues --- 0.21943 0.22166 0.22738 0.22868 0.23710 Eigenvalues --- 0.23983 0.24134 0.24173 0.24704 0.24851 Eigenvalues --- 0.25198 0.26003 0.26533 0.27782 0.28233 Eigenvalues --- 0.29841 0.29973 0.31228 0.31757 0.32502 Eigenvalues --- 0.32832 0.33507 0.34356 0.34939 0.34997 Eigenvalues --- 0.35030 0.35274 0.35334 0.35405 0.35427 Eigenvalues --- 0.35457 0.35582 0.35659 0.35915 0.35965 Eigenvalues --- 0.36432 0.36846 0.37829 0.40333 0.42186 Eigenvalues --- 0.42522 0.42861 0.45714 0.45819 0.46594 Eigenvalues --- 0.46803 0.47686 0.48286 0.49142 0.50710 Eigenvalues --- 0.51157 0.51757 0.51828 0.52385 0.53661 Eigenvalues --- 0.55116 0.56347 0.57128 0.58499 0.61249 Eigenvalues --- 0.64556 0.67787 1.29662 Eigenvalue 1 is 4.41D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51033 0.50651 0.47956 0.47573 0.06277 D83 D92 D4 D99 D84 1 0.06207 0.05897 -0.05116 -0.04474 0.03254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.39200854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.11955 0.31085 0.56959 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 -0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00000 -0.00000 0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 0.00000 0.00000 1.22670 D58 -2.05115 -0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11250 -0.00000 -0.00002 -0.00000 -0.00002 -0.11253 D76 3.01611 -0.00000 -0.00002 -0.00000 -0.00002 3.01609 D77 1.20742 -0.00000 -0.00002 -0.00000 -0.00002 1.20740 D78 -1.94715 -0.00000 -0.00002 -0.00000 -0.00002 -1.94717 D79 -2.72963 -0.00000 -0.00002 -0.00000 -0.00002 -2.72965 D80 0.39899 -0.00000 -0.00002 -0.00000 -0.00002 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00002 -0.00000 -0.00002 -3.11812 D86 0.02449 -0.00000 -0.00002 -0.00000 -0.00002 0.02447 D87 0.02608 -0.00000 -0.00002 0.00000 -0.00002 0.02606 D88 -3.11452 -0.00000 -0.00002 0.00000 -0.00002 -3.11454 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.015051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297848 7.303298 2 9 0 -1.115653 7.886348 3.839871 3 9 0 3.871866 9.625132 3.880089 4 8 0 3.127802 5.625983 4.908668 5 1 0 3.270934 5.387740 3.971057 6 7 0 5.252023 7.466605 0.949481 7 7 0 4.356810 6.058988 2.460676 8 7 0 4.951653 7.099780 3.082303 9 7 0 2.052684 7.546142 8.478879 10 7 0 -0.381788 9.414912 15.449806 11 6 0 4.559838 6.325033 1.182955 12 6 0 5.477011 7.928125 2.168046 13 6 0 4.940473 7.187608 4.534566 14 6 0 3.542872 6.931897 5.064723 15 6 0 2.414144 8.001713 4.925905 16 6 0 1.062398 7.494042 4.595306 17 6 0 0.109794 8.335889 4.151107 18 6 0 0.327133 9.769131 4.247154 19 6 0 1.611763 10.168313 4.193299 20 6 0 2.643303 9.340761 4.360047 21 6 0 3.073880 7.582661 6.296115 22 6 0 2.299757 6.919812 7.366342 23 6 0 1.022807 5.519427 8.877781 24 6 0 1.327075 6.766039 9.352727 25 6 0 0.954274 7.320379 10.668122 26 6 0 0.241062 6.558341 11.603412 27 6 0 -0.105488 7.092091 12.834212 28 6 0 0.262357 8.406721 13.145970 29 6 0 0.975642 9.178393 12.222412 30 6 0 1.316655 8.633852 10.993367 31 6 0 -0.094546 8.965118 14.422062 32 1 0 4.195743 5.673639 0.401744 33 1 0 5.998565 8.836169 2.433832 34 1 0 0.841144 6.442080 4.726855 35 1 0 -0.509940 10.399784 4.541523 36 1 0 3.695271 8.382465 6.686664 37 1 0 0.469841 4.725179 9.357378 38 1 0 -0.047586 5.538325 11.374940 39 1 0 -0.657210 6.498875 13.554571 40 1 0 1.257446 10.195603 12.470238 41 1 0 1.868481 9.222154 10.270175 42 1 0 5.320267 8.165776 4.818328 43 1 0 5.591571 6.411127 4.944989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826295 4.925291 4.195807 0.000000 5 H 3.701050 5.049990 4.280757 0.977937 0.000000 6 N 7.612917 7.005558 3.892626 4.855448 4.168491 7 N 5.593533 5.932055 3.868757 2.773196 1.977612 8 N 5.646223 6.164803 2.860035 2.972225 2.558473 9 N 2.566861 5.628010 5.364745 4.193959 5.144248 10 N 9.353954 11.733101 12.328671 11.738347 12.701267 11 C 6.848804 6.458182 4.317231 4.052202 3.211434 12 C 6.916417 6.801468 2.896104 4.281314 3.817221 13 C 4.688255 6.135756 2.740763 2.421653 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677947 3.694895 2.419540 2.480665 2.911817 16 C 3.537945 2.338481 3.598081 2.802451 3.115097 17 C 4.645218 1.341892 3.986074 4.126241 4.326293 18 C 5.578224 2.406737 3.566595 5.044503 5.285714 19 C 5.778939 3.573664 2.345466 4.841786 5.065187 20 C 5.095990 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865958 3.262767 2.399271 3.203498 22 C 1.743664 5.003520 4.684468 2.898243 3.849466 23 C 1.713995 5.962873 7.067593 4.494020 5.398829 24 C 2.543326 6.132992 6.678334 4.928692 5.885632 25 C 3.989335 7.157509 7.739614 6.384866 7.345250 26 C 4.701210 7.992299 9.068498 7.349977 8.294774 27 C 6.077616 9.085673 10.119879 8.684347 9.636418 28 C 6.764862 9.421952 10.018464 9.154038 10.116561 29 C 6.303063 8.735553 8.842061 8.410842 9.366017 30 C 4.986522 7.592588 7.623022 7.025033 7.979304 31 C 8.198426 10.685933 11.282784 10.584801 11.547623 32 H 7.361257 6.702815 5.274284 4.631969 3.698244 33 H 7.418197 7.313769 2.690162 4.967031 4.657757 34 H 2.936420 2.588766 4.475947 2.434722 2.754404 35 H 6.195020 2.678911 4.498645 6.013081 6.304049 36 H 3.745096 5.612072 3.074455 3.328887 4.064845 37 H 2.443464 6.553599 8.098395 5.259964 6.107173 38 H 4.422869 7.964373 9.393449 7.204404 8.114969 39 H 6.775224 9.823983 11.130211 9.478391 10.416750 40 H 7.130894 9.243781 8.997293 9.030891 9.970243 41 H 4.923903 7.213754 6.708886 6.577545 7.506564 42 H 5.270353 6.515868 2.260061 3.356429 3.554592 43 H 4.715473 6.955892 3.797529 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142173 0.000000 10 N 15.677856 14.227931 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190170 14.592506 13 C 3.609396 2.432173 1.454960 4.901579 12.346247 14 C 4.488020 2.864528 2.437793 3.775503 11.376216 15 C 4.914453 3.691271 3.263633 3.600253 10.980294 16 C 5.553895 4.179614 4.191769 4.008182 11.117356 17 C 6.119525 5.106758 5.110177 4.809172 11.360746 18 C 6.358523 5.761506 5.465207 5.081997 11.230648 19 C 5.574323 5.236776 4.669590 5.043449 11.456474 20 C 4.685066 4.160979 3.461662 4.531475 11.495192 21 C 5.774450 4.321814 3.753371 2.410111 9.954339 22 C 7.084558 5.388695 5.041620 1.300413 8.874605 23 C 9.194331 7.251616 7.177807 2.308104 7.767832 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577433 2.459728 5.388565 26 C 11.808511 10.038842 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985193 4.881884 3.509014 28 C 13.211167 11.681262 11.179221 5.072238 2.595965 29 C 12.177711 10.791407 10.181891 4.223542 3.509220 30 C 10.850311 9.416968 8.840335 2.836812 4.832661 31 C 14.571952 13.089496 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167718 33 H 2.153213 3.226270 2.128753 7.333263 14.507221 34 H 5.896953 4.200265 4.475869 4.094443 11.194418 35 H 7.396387 6.845268 6.545865 5.496643 10.953403 36 H 6.014778 4.867767 4.026810 2.570907 9.720134 37 H 10.053726 8.028204 8.068577 3.351863 7.735409 38 H 11.853030 9.956600 9.808076 4.102394 5.634196 39 H 13.955065 12.182298 11.894908 5.848328 3.488703 40 H 12.495276 11.265387 10.552943 4.856232 3.489183 41 H 10.070038 8.785538 8.104069 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945774 12.128565 43 H 4.146494 2.796507 2.086466 5.128388 12.452106 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628708 4.122179 2.682956 1.561347 0.000000 16 C 5.024222 5.056563 3.890637 2.586332 1.481298 17 C 5.714574 5.736360 4.980065 3.819937 2.453980 18 C 6.258347 5.850917 5.294314 4.365695 2.817815 19 C 5.702992 4.905124 4.481225 3.868197 2.423774 20 C 4.781384 3.851014 3.153333 2.666162 1.471652 21 C 5.471207 4.789085 2.596784 1.469617 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671952 23 C 8.507052 8.406087 6.082306 4.783849 4.869793 24 C 8.797183 8.378070 6.037304 4.829518 4.722855 25 C 10.196039 9.647580 7.316278 6.184646 5.963933 26 C 11.282384 10.877390 8.511699 7.334573 7.169010 27 C 12.573998 12.067740 9.713648 8.584938 8.349687 28 C 12.880819 12.162914 9.875590 8.845532 8.506685 29 C 11.952311 11.086739 8.876153 7.929056 7.529468 30 C 10.587402 9.782275 7.545846 6.557554 6.198240 31 C 14.279611 13.501056 11.237149 10.243270 9.869076 32 H 1.080357 3.137543 4.463961 4.873687 5.390924 33 H 3.152845 1.080373 2.872351 4.071642 4.444640 34 H 5.138250 5.499735 4.171005 2.766480 2.224052 35 H 7.320261 6.898266 6.326541 5.359596 3.801153 36 H 5.938966 4.878415 2.758576 2.181299 2.210550 37 H 9.279483 9.328296 7.022081 5.721889 5.844137 38 H 11.212663 10.999964 8.625055 7.392717 7.329287 39 H 13.427758 13.012470 10.638087 9.481863 9.281466 40 H 12.381028 11.361397 9.251357 8.409316 7.941540 41 H 9.910312 8.963287 6.817164 5.928372 5.508943 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064911 3.639398 2.650409 22 C 3.088598 4.139921 4.662530 4.592852 3.875155 23 C 4.715958 5.577409 6.323499 6.625962 6.135024 24 C 4.820073 5.568039 6.007105 6.186777 5.769619 25 C 6.076261 6.649504 6.900617 7.103967 6.835684 26 C 7.117843 7.662491 8.026899 8.355866 8.122744 27 C 8.330972 8.774377 9.005069 9.331531 9.188245 28 C 8.636371 8.996436 9.002737 9.223579 9.150616 29 C 7.811358 8.161218 8.023358 8.114878 8.038921 30 C 6.503768 6.954267 6.912264 6.977291 6.801519 31 C 10.003385 10.292240 10.215331 10.439672 10.434609 32 H 5.542353 6.151445 6.821024 6.423001 5.614803 33 H 5.553290 6.154425 6.026914 4.910638 3.901628 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391681 4.383879 3.707712 2.727291 37 H 5.540312 6.346032 7.181657 7.589427 7.141488 38 H 7.142852 7.748219 8.297316 8.704378 8.420696 39 H 9.176919 9.611870 9.914207 10.307590 10.173936 40 H 8.327726 8.601371 8.286523 8.284563 8.272034 41 H 5.986676 6.428176 6.241131 6.155448 5.961882 42 H 4.316297 5.255774 5.275260 4.260730 2.959180 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324844 9.051768 9.462700 10.891162 33 H 5.004228 6.456258 8.791100 8.601127 9.774765 34 H 2.957805 3.053305 4.256110 4.662593 6.006902 35 H 4.884521 5.290010 6.705992 6.302889 7.011553 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348244 43 H 3.088171 4.117979 6.093897 6.143293 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231737 13.614572 12.742863 11.368135 33 H 11.064292 12.184793 12.158882 11.007415 9.758426 34 H 6.903670 8.188276 8.664659 7.980531 6.655761 35 H 8.074092 8.937175 8.865960 7.918005 6.934065 36 H 6.279602 7.341878 7.314924 6.218874 4.926327 37 H 2.908177 4.245191 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738892 9.746288 8.644167 7.374220 43 H 8.543080 9.755000 9.981934 9.051268 7.732936 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061723 5.527243 6.130955 0.000000 35 H 9.992790 7.849693 7.017685 4.186073 0.000000 36 H 8.633572 6.862102 4.857736 3.968877 5.133713 37 H 6.629226 9.746040 9.767421 4.952510 7.506901 38 H 4.585855 11.765848 11.286059 6.767839 8.398997 39 H 2.674227 14.043825 13.169401 8.954153 9.822108 40 H 2.674246 13.218559 11.182831 8.615232 8.125876 41 H 4.599750 10.742162 8.866503 6.285908 6.313569 42 H 11.053997 5.194374 2.568139 4.800212 6.249698 43 H 11.343267 4.809709 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639129 2.235954 0.000000 39 H 8.346265 4.693897 2.458676 0.000000 40 H 6.533007 6.343166 4.959136 4.302033 0.000000 41 H 4.108989 4.797100 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871668 10.715910 8.898226 43 H 3.242771 6.967332 8.596868 10.638603 9.472923 41 42 43 41 H 0.000000 42 H 6.538608 0.000000 43 H 7.079611 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669712123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2904 861. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000468 -0.000000167 -0.000001050 2 9 0.000000242 0.000002083 -0.000000064 3 9 0.000000485 0.000001044 0.000001128 4 8 -0.000000237 0.000000673 -0.000000907 5 1 -0.000000259 0.000001212 -0.000000917 6 7 0.000000300 0.000002282 0.000000016 7 7 0.000000031 0.000001747 -0.000000557 8 7 0.000000213 0.000001234 -0.000000087 9 7 -0.000000164 -0.000000640 0.000000025 10 7 -0.000000244 -0.000003503 0.000000770 11 6 0.000000136 0.000002340 -0.000000458 12 6 0.000000321 0.000001514 0.000000419 13 6 0.000000078 0.000000592 -0.000000031 14 6 -0.000000001 0.000000712 -0.000000250 15 6 0.000000294 0.000000945 0.000000225 16 6 0.000000163 0.000001288 -0.000000105 17 6 0.000000209 0.000001641 0.000000205 18 6 0.000000700 0.000001809 0.000000901 19 6 0.000000774 0.000001088 0.000001272 20 6 0.000000412 0.000001337 0.000000716 21 6 0.000000098 0.000000167 0.000000029 22 6 -0.000000191 -0.000000278 -0.000000319 23 6 -0.000000493 -0.000000722 -0.000001027 24 6 -0.000000331 -0.000001068 -0.000000509 25 6 -0.000000280 -0.000001541 -0.000000218 26 6 -0.000000487 -0.000001920 -0.000000552 27 6 -0.000000415 -0.000002221 -0.000000276 28 6 -0.000000278 -0.000002532 0.000000379 29 6 -0.000000170 -0.000002329 0.000000794 30 6 -0.000000074 -0.000001708 0.000000473 31 6 -0.000000089 -0.000003330 0.000000150 32 1 0.000000021 0.000002720 -0.000000769 33 1 0.000000540 0.000001379 0.000000833 34 1 -0.000000093 0.000001232 -0.000000627 35 1 0.000000643 0.000001621 0.000001197 36 1 0.000000180 -0.000000204 0.000000477 37 1 -0.000000678 -0.000000833 -0.000001484 38 1 -0.000000612 -0.000001715 -0.000001093 39 1 -0.000000569 -0.000002631 -0.000000715 40 1 0.000000098 -0.000002479 0.000001128 41 1 0.000000072 -0.000001520 0.000000732 42 1 0.000000243 0.000000390 0.000000470 43 1 -0.000000121 0.000000289 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000080 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 51 DE= -2.27D-11 DEPred=-2.02D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00111 0.00146 0.00208 0.00371 Eigenvalues --- 0.00903 0.01204 0.01498 0.01520 0.01719 Eigenvalues --- 0.01753 0.01833 0.01938 0.02001 0.02055 Eigenvalues --- 0.02083 0.02113 0.02146 0.02160 0.02184 Eigenvalues --- 0.02200 0.02207 0.02219 0.02267 0.02324 Eigenvalues --- 0.02416 0.02507 0.02551 0.02587 0.02713 Eigenvalues --- 0.03044 0.03273 0.03982 0.05187 0.05373 Eigenvalues --- 0.05798 0.05900 0.06550 0.06722 0.07300 Eigenvalues --- 0.08269 0.08534 0.09136 0.09693 0.12119 Eigenvalues --- 0.13101 0.14643 0.14898 0.15757 0.15965 Eigenvalues --- 0.15998 0.16011 0.16033 0.16109 0.16143 Eigenvalues --- 0.16525 0.16698 0.17869 0.19066 0.20644 Eigenvalues --- 0.21831 0.22141 0.22760 0.22858 0.23609 Eigenvalues --- 0.23913 0.24005 0.24102 0.24713 0.24888 Eigenvalues --- 0.25287 0.25956 0.26385 0.27592 0.28236 Eigenvalues --- 0.29648 0.29990 0.31169 0.31808 0.32487 Eigenvalues --- 0.32778 0.33514 0.34357 0.34951 0.34987 Eigenvalues --- 0.35054 0.35267 0.35331 0.35404 0.35431 Eigenvalues --- 0.35460 0.35577 0.35657 0.35916 0.35963 Eigenvalues --- 0.36390 0.36914 0.37886 0.40284 0.42226 Eigenvalues --- 0.42520 0.42703 0.45799 0.45861 0.46577 Eigenvalues --- 0.46772 0.47788 0.48253 0.48973 0.50672 Eigenvalues --- 0.51192 0.51330 0.51782 0.52355 0.53813 Eigenvalues --- 0.55092 0.56198 0.57162 0.58450 0.60920 Eigenvalues --- 0.64522 0.67947 1.29765 Eigenvalue 1 is 5.88D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49028 0.48308 0.45392 0.44673 -0.09725 D79 D77 D25 D24 D76 1 -0.09564 -0.09379 -0.09250 -0.09057 -0.08688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.72257675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10813 0.89187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54980 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95051 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71727 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92415 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00001 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00001 -0.00001 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 0.00001 0.00001 2.14727 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18066 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00001 0.00001 2.12837 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09793 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 0.00002 0.00001 -0.89809 D6 1.64378 -0.00000 -0.00000 0.00002 0.00002 1.64380 D7 2.86326 -0.00000 -0.00000 0.00002 0.00002 2.86328 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00001 0.00001 -3.13147 D12 -0.00132 -0.00000 0.00000 -0.00001 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00002 0.00002 3.13361 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00001 -0.00001 3.13439 D18 -3.13681 0.00000 0.00000 -0.00002 -0.00002 -3.13683 D19 0.00037 0.00000 0.00001 -0.00004 -0.00003 0.00034 D20 -0.82765 0.00000 -0.00000 -0.00000 -0.00001 -0.82766 D21 -2.98107 0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 0.00000 -0.00001 0.00003 0.00002 2.30571 D24 0.15227 0.00000 -0.00001 0.00003 0.00002 0.15230 D25 -1.92465 -0.00000 -0.00001 0.00003 0.00002 -1.92463 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00001 -0.00000 -0.00039 D29 -3.13970 0.00000 0.00000 -0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00001 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00001 -0.00001 -2.96570 D34 0.81832 0.00000 0.00000 -0.00001 -0.00001 0.81831 D35 -0.48577 0.00000 0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 0.00000 -0.00001 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00001 0.00000 -0.03984 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00001 0.00001 2.45054 D42 -0.06958 -0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00001 0.00001 0.07450 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28796 0.00000 0.00000 -0.00001 -0.00001 0.28795 D49 -0.27983 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00001 -0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00000 -0.00000 2.30127 D52 -0.82526 -0.00000 0.00000 -0.00001 -0.00001 -0.82527 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 0.00000 -0.00000 0.00001 0.00000 1.22670 D58 -2.05115 0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20717 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00001 -0.00001 -0.02991 D63 3.13371 0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00001 0.00001 -2.83433 D68 0.50654 0.00000 0.00000 0.00001 0.00001 0.50655 D69 0.50554 -0.00000 -0.00000 0.00001 0.00001 0.50555 D70 -2.43677 0.00000 0.00000 0.00001 0.00001 -2.43676 D71 -0.26981 -0.00000 0.00000 -0.00001 -0.00001 -0.26982 D72 2.65755 -0.00000 -0.00000 -0.00001 -0.00001 2.65754 D73 2.74810 0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 -0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11253 0.00000 0.00002 -0.00007 -0.00005 -0.11257 D76 3.01609 0.00000 0.00002 -0.00007 -0.00005 3.01605 D77 1.20740 0.00000 0.00002 -0.00006 -0.00004 1.20735 D78 -1.94717 0.00000 0.00002 -0.00006 -0.00004 -1.94721 D79 -2.72965 0.00000 0.00002 -0.00005 -0.00004 -2.72969 D80 0.39897 0.00000 0.00002 -0.00005 -0.00004 0.39893 D81 0.00697 -0.00000 -0.00000 0.00001 0.00000 0.00698 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13709 D83 -3.13995 0.00000 0.00000 0.00000 0.00001 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00001 0.00001 -0.00083 D85 -3.11812 0.00000 0.00002 0.00000 0.00002 -3.11810 D86 0.02447 0.00000 0.00002 0.00000 0.00002 0.02449 D87 0.02606 0.00000 0.00002 0.00000 0.00002 0.02608 D88 -3.11454 0.00000 0.00002 0.00000 0.00002 -3.11452 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.085204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662790 5.297891 7.303266 2 9 0 -1.115662 7.886329 3.839794 3 9 0 3.871848 9.625144 3.880068 4 8 0 3.127784 5.625999 4.908671 5 1 0 3.270947 5.387743 3.971068 6 7 0 5.252095 7.466563 0.949513 7 7 0 4.356840 6.058976 2.460710 8 7 0 4.951660 7.099785 3.082332 9 7 0 2.052659 7.546161 8.478877 10 7 0 -0.381694 9.414865 15.449864 11 6 0 4.559904 6.324995 1.182989 12 6 0 5.477047 7.928110 2.168074 13 6 0 4.940456 7.187630 4.534593 14 6 0 3.542847 6.931915 5.064724 15 6 0 2.414120 8.001726 4.925877 16 6 0 1.062381 7.494044 4.595262 17 6 0 0.109777 8.335880 4.151044 18 6 0 0.327108 9.769123 4.247086 19 6 0 1.611736 10.168314 4.193238 20 6 0 2.643279 9.340771 4.360011 21 6 0 3.073834 7.582688 6.296103 22 6 0 2.299708 6.919842 7.366328 23 6 0 1.022743 5.519460 8.877758 24 6 0 1.327044 6.766058 9.352721 25 6 0 0.954271 7.320382 10.668131 26 6 0 0.241076 6.558335 11.603425 27 6 0 -0.105449 7.092071 12.834238 28 6 0 0.262405 8.406696 13.146004 29 6 0 0.975675 9.178377 12.222443 30 6 0 1.316663 8.633849 10.993384 31 6 0 -0.094472 8.965081 14.422109 32 1 0 4.195834 5.673584 0.401780 33 1 0 5.998585 8.836166 2.433856 34 1 0 0.841134 6.442080 4.726813 35 1 0 -0.509969 10.399776 4.541445 36 1 0 3.695217 8.382498 6.686654 37 1 0 0.469762 4.725221 9.357351 38 1 0 -0.047578 5.538321 11.374947 39 1 0 -0.657160 6.498849 13.554600 40 1 0 1.257488 10.195583 12.470275 41 1 0 1.868477 9.222158 10.270189 42 1 0 5.320236 8.165805 4.818350 43 1 0 5.591555 6.411158 4.945035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139596 0.000000 3 F 5.943344 5.282079 0.000000 4 O 2.826296 4.925284 4.195809 0.000000 5 H 3.701052 5.050001 4.280763 0.977938 0.000000 6 N 7.612912 7.005588 3.892648 4.855441 4.168481 7 N 5.593523 5.932063 3.868766 2.773186 1.977599 8 N 5.646218 6.164803 2.860038 2.972219 2.558464 9 N 2.566861 5.628060 5.364761 4.193958 5.144253 10 N 9.353953 11.733237 12.328706 11.738342 12.701270 11 C 6.848795 6.458206 4.317249 4.052193 3.211422 12 C 6.916415 6.801485 2.896120 4.281310 3.817214 13 C 4.688257 6.135755 2.740767 2.421653 2.518812 14 C 3.348988 4.910506 2.960597 1.379147 1.911669 15 C 3.677934 3.694896 2.419540 2.480663 2.911824 16 C 3.537918 2.338481 3.598082 2.802446 3.115106 17 C 4.645184 1.341892 3.986076 4.126236 4.326304 18 C 5.578189 2.406738 3.566596 5.044497 5.285723 19 C 5.778919 3.573665 2.345467 4.841784 5.065196 20 C 5.095978 4.063947 1.349293 3.786199 4.021402 21 C 2.868051 4.865956 3.262771 2.399273 3.203502 22 C 1.743664 5.003528 4.684473 2.898244 3.849471 23 C 1.713995 5.962879 7.067598 4.494018 5.398831 24 C 2.543326 6.133040 6.678348 4.928690 5.885636 25 C 3.989334 7.157591 7.739637 6.384863 7.345253 26 C 4.701208 7.992388 9.068521 7.349971 8.294775 27 C 6.077615 9.085780 10.119906 8.684341 9.636419 28 C 6.764860 9.422069 10.018496 9.154033 10.116564 29 C 6.303062 8.735666 8.842094 8.410839 9.366022 30 C 4.986521 7.592683 7.623051 7.025031 7.979309 31 C 8.198425 10.686062 11.282819 10.584796 11.547626 32 H 7.361248 6.702848 5.274304 4.631961 3.698234 33 H 7.418198 7.313779 2.690172 4.967029 4.657751 34 H 2.936393 2.588765 4.475947 2.434714 2.754410 35 H 6.194979 2.678916 4.498643 6.013073 6.304057 36 H 3.745099 5.612072 3.074458 3.328887 4.064846 37 H 2.443467 6.553595 8.098398 5.259965 6.107178 38 H 4.422867 7.964450 9.393467 7.204397 8.114968 39 H 6.775223 9.824091 11.130238 9.478383 10.416750 40 H 7.130893 9.243900 8.997329 9.030889 9.970249 41 H 4.923901 7.213841 6.708914 6.577544 7.506569 42 H 5.270356 6.515863 2.260060 3.356429 3.554589 43 H 4.715487 6.955893 3.797532 2.586110 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184881 1.350373 0.000000 9 N 8.181324 6.613569 6.142163 0.000000 10 N 15.677871 14.227923 13.666020 7.616612 0.000000 11 C 1.355293 1.320823 2.088367 7.810730 15.411372 12 C 1.322316 2.198672 1.340903 7.190171 14.592505 13 C 3.609394 2.432171 1.454959 4.901560 12.346214 14 C 4.488022 2.864523 2.437789 3.775500 11.376212 15 C 4.914466 3.691271 3.263628 3.600279 10.980339 16 C 5.553912 4.179615 4.191764 4.008220 11.117432 17 C 6.119554 5.106766 5.110177 4.809219 11.360858 18 C 6.358558 5.761515 5.465208 5.082041 11.230767 19 C 5.574354 5.236784 4.669591 5.043492 11.456574 20 C 4.685090 4.160987 3.461662 4.531503 11.495251 21 C 5.774455 4.321810 3.753366 2.410111 9.954340 22 C 7.084562 5.388689 5.041613 1.300413 8.874604 23 C 9.194330 7.251605 7.177798 2.308104 7.767831 24 C 9.301110 7.561709 7.250310 1.377926 6.863753 25 C 10.627521 8.973872 8.577420 2.459728 5.388564 26 C 11.808516 10.038830 9.751503 3.744387 4.831428 27 C 13.041864 11.339726 10.985176 4.881884 3.509014 28 C 13.211179 11.681254 11.179206 5.072239 2.595965 29 C 12.177727 10.791402 10.181878 4.223542 3.509220 30 C 10.850325 9.416962 8.840323 2.836812 4.832661 31 C 14.571966 13.089487 12.551228 6.476535 1.158051 32 H 2.151853 2.100868 3.129006 8.563834 16.167739 33 H 2.153214 3.226272 2.128753 7.333262 14.507216 34 H 5.896960 4.200259 4.475860 4.094481 11.194489 35 H 7.396425 6.845278 6.545865 5.496686 10.953543 36 H 6.014781 4.867761 4.026803 2.570899 9.720125 37 H 10.053726 8.028196 8.068570 3.351862 7.735402 38 H 11.853030 9.956585 9.808059 4.102393 5.634197 39 H 13.955070 12.182285 11.894889 5.848328 3.488704 40 H 12.495295 11.265384 10.552931 4.856232 3.489181 41 H 10.070054 8.785534 8.104059 2.460017 5.650614 42 H 3.932109 3.305348 2.070267 4.945754 12.128530 43 H 4.146481 2.796502 2.086465 5.128359 12.452044 11 12 13 14 15 11 C 0.000000 12 C 2.093208 0.000000 13 C 3.481696 2.537056 0.000000 14 C 4.058401 3.622721 1.516489 0.000000 15 C 4.628717 4.122185 2.682951 1.561345 0.000000 16 C 5.024236 5.056572 3.890634 2.586328 1.481298 17 C 5.714598 5.736377 4.980065 3.819934 2.453981 18 C 6.258375 5.850938 5.294312 4.365691 2.817812 19 C 5.703016 4.905143 4.481225 3.868199 2.423775 20 C 4.781404 3.851030 3.153334 2.666164 1.471652 21 C 5.471209 4.789089 2.596780 1.469617 1.577446 22 C 6.610296 6.175268 3.881235 2.615898 2.671959 23 C 8.507048 8.406085 6.082297 4.783846 4.869798 24 C 8.797184 8.378069 6.037286 4.829515 4.722876 25 C 10.196043 9.647580 7.316254 6.184643 5.963964 26 C 11.282385 10.877386 8.511673 7.334567 7.169041 27 C 12.574002 12.067737 9.713619 8.584933 8.349723 28 C 12.880827 12.162914 9.875560 8.845529 8.506725 29 C 11.952323 11.086742 8.876125 7.929054 7.529509 30 C 10.587411 9.782278 7.545821 6.557553 6.198277 31 C 14.279621 13.501055 11.237117 10.243267 9.869119 32 H 1.080357 3.137545 4.463960 4.873688 5.390937 33 H 3.152848 1.080374 2.872352 4.071644 4.444642 34 H 5.138253 5.499738 4.170999 2.766474 2.224052 35 H 7.320292 6.898288 6.326536 5.359590 3.801149 36 H 5.938967 4.878416 2.758567 2.181299 2.210550 37 H 9.279479 9.328295 7.022076 5.721887 5.844140 38 H 11.212660 10.999958 8.625030 7.392711 7.329313 39 H 13.427760 13.012465 10.638057 9.481857 9.281501 40 H 12.381043 11.361402 9.251329 8.409316 7.941584 41 H 9.910324 8.963291 6.817141 5.928372 5.508979 42 H 4.145182 2.665530 1.087004 2.177681 2.912730 43 H 3.901886 3.166349 1.093298 2.117243 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416162 1.452804 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442332 2.733515 2.358153 1.332938 0.000000 21 C 2.635651 3.735533 4.064907 3.639401 2.650413 22 C 3.088607 4.139929 4.662534 4.592862 3.875162 23 C 4.715965 5.577415 6.323501 6.625971 6.135030 24 C 4.820107 5.568081 6.007144 6.186814 5.769643 25 C 6.076313 6.649574 6.900687 7.104029 6.835722 26 C 7.117896 7.662565 8.026973 8.355929 8.122782 27 C 8.331034 8.774466 9.005159 9.331607 9.188291 28 C 8.636439 8.996534 9.002841 9.223666 9.150669 29 C 7.811426 8.161315 8.023462 8.114967 8.038975 30 C 6.503828 6.954350 6.912352 6.977367 6.801566 31 C 10.003459 10.292346 10.215445 10.439767 10.434666 32 H 5.542372 6.151476 6.821059 6.423030 5.614827 33 H 5.553294 6.154435 6.026927 4.910650 3.901637 34 H 1.082997 2.110183 3.400525 3.842311 3.432882 35 H 3.304310 2.190014 1.088609 2.162511 3.331274 36 H 3.477800 4.391682 4.383877 3.707716 2.727293 37 H 5.540313 6.346029 7.181651 7.589429 7.141491 38 H 7.142898 7.748282 8.297378 8.704430 8.420728 39 H 9.176980 9.611958 9.914297 10.307666 10.173981 40 H 8.327798 8.601473 8.286635 8.284660 8.272092 41 H 5.986732 6.428254 6.241214 6.155523 5.961928 42 H 4.316290 5.255769 5.275253 4.260726 2.959175 43 H 4.669946 5.863861 6.283109 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477842 0.000000 23 C 3.889579 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540363 1.475309 0.000000 26 C 6.102580 4.724579 3.019855 2.507618 1.401478 27 C 7.286683 5.975992 4.404504 3.778794 2.422221 28 C 7.450119 6.306028 5.208855 4.267803 2.792599 29 C 6.486139 5.516873 4.957499 3.765374 2.422495 30 C 5.124163 4.130343 3.776464 2.486067 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296555 7.324847 9.051766 9.462706 10.891173 33 H 5.004231 6.456258 8.791098 8.601124 9.774763 34 H 2.957805 3.053316 4.256120 4.662628 6.006953 35 H 4.884512 5.290009 6.705990 6.302928 7.011630 36 H 1.085515 2.132783 4.487765 3.915231 4.949044 37 H 4.931282 3.482705 1.080099 2.213588 2.947500 38 H 6.302166 4.846377 2.716964 2.736114 2.163107 39 H 8.232909 6.871318 5.064990 4.654487 3.406366 40 H 6.945987 6.153615 5.901475 4.635258 3.406823 41 H 4.464762 3.730821 4.045256 2.677186 2.147296 42 H 2.751382 4.143454 6.476911 6.202048 7.348219 43 H 3.088169 4.117970 6.093889 6.143265 7.421922 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407580 1.400269 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721559 2.455529 1.437915 2.455451 3.722522 32 H 11.912169 13.231748 13.614588 12.742883 11.368152 33 H 11.064286 12.184788 12.158878 11.007414 9.758425 34 H 6.903723 8.188337 8.664723 7.980594 6.655817 35 H 8.074175 8.937280 8.866080 7.918124 6.934162 36 H 6.279595 7.341870 7.314916 6.218866 4.926320 37 H 2.908170 4.245185 5.286790 5.319332 4.321021 38 H 1.084413 2.132374 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409083 2.155670 1.084227 2.150283 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626649 9.738862 9.746256 8.644137 7.374193 43 H 8.543036 9.754949 9.981879 9.051216 7.732890 31 32 33 34 35 31 C 0.000000 32 H 15.026986 0.000000 33 H 13.448426 4.169072 0.000000 34 H 10.061792 5.527251 6.130954 0.000000 35 H 9.992923 7.849732 7.017698 4.186071 0.000000 36 H 8.633563 6.862104 4.857737 3.968877 5.133704 37 H 6.629220 9.746038 9.767422 4.952515 7.506890 38 H 4.585857 11.765850 11.286052 6.767886 8.399065 39 H 2.674228 14.043834 13.169394 8.954213 9.822213 40 H 2.674244 13.218583 11.182832 8.615297 8.126005 41 H 4.599750 10.742181 8.866504 6.285959 6.313660 42 H 11.053963 5.194376 2.568142 4.800205 6.249688 43 H 11.343208 4.809701 3.514591 4.755532 7.300723 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639122 2.235949 0.000000 39 H 8.346257 4.693891 2.458676 0.000000 40 H 6.532999 6.343159 4.959135 4.302032 0.000000 41 H 4.108981 4.797095 4.296791 4.958086 2.482186 42 H 2.485599 7.481126 8.871644 10.715879 8.898196 43 H 3.242763 6.967329 8.596827 10.638550 9.472869 41 42 43 41 H 0.000000 42 H 6.538583 0.000000 43 H 7.079568 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276387 0.0637323 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3653993184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000065 0.000034 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1956 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2107 1785. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000551 -0.000000165 -0.000000810 2 9 0.000000153 0.000002154 -0.000000089 3 9 0.000000487 0.000001014 0.000001198 4 8 -0.000000193 0.000000010 -0.000000532 5 1 -0.000000396 0.000001556 -0.000000808 6 7 0.000000158 0.000002580 -0.000000742 7 7 -0.000000001 0.000001982 -0.000000496 8 7 0.000001063 0.000000437 -0.000000046 9 7 0.000000067 -0.000000455 0.000000178 10 7 -0.000000259 -0.000003325 0.000001132 11 6 0.000001119 0.000003242 -0.000000479 12 6 -0.000000777 0.000001218 -0.000000323 13 6 -0.000000124 0.000000440 -0.000000215 14 6 0.000000856 0.000001399 0.000000381 15 6 -0.000001081 0.000000785 0.000000831 16 6 0.000000009 0.000001306 -0.000000469 17 6 0.000000777 0.000001294 0.000000514 18 6 0.000000437 0.000002869 0.000000697 19 6 0.000000584 0.000000718 0.000001904 20 6 0.000000977 0.000000878 0.000000368 21 6 0.000000593 0.000000538 -0.000000608 22 6 -0.000000830 -0.000000846 -0.000000473 23 6 -0.000000530 -0.000000722 -0.000000947 24 6 -0.000000503 -0.000001016 -0.000000397 25 6 -0.000000327 -0.000001641 -0.000000582 26 6 -0.000000654 -0.000001903 -0.000000385 27 6 -0.000000681 -0.000002977 -0.000000598 28 6 -0.000000124 -0.000001874 0.000000733 29 6 0.000000096 -0.000002172 0.000000636 30 6 0.000000104 -0.000001384 0.000000615 31 6 -0.000000138 -0.000003708 -0.000000313 32 1 0.000000020 0.000002715 -0.000000540 33 1 0.000000773 0.000000982 0.000000824 34 1 -0.000000077 0.000001398 -0.000000571 35 1 0.000000573 0.000001399 0.000000972 36 1 0.000000184 -0.000000329 0.000000450 37 1 -0.000000557 -0.000001106 -0.000001720 38 1 -0.000000640 -0.000001517 -0.000001027 39 1 -0.000000572 -0.000002588 -0.000000646 40 1 0.000000118 -0.000002496 0.000001123 41 1 -0.000000005 -0.000001551 0.000000894 42 1 0.000000260 0.000000432 0.000000518 43 1 -0.000000390 0.000000428 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001482 RMS 0.000000296 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 50 52 DE= 9.32D-11 DEPred=-6.09D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00128 0.00225 0.00290 0.00547 Eigenvalues --- 0.01035 0.01146 0.01423 0.01506 0.01664 Eigenvalues --- 0.01758 0.01831 0.01899 0.01961 0.02054 Eigenvalues --- 0.02090 0.02112 0.02132 0.02147 0.02164 Eigenvalues --- 0.02183 0.02207 0.02213 0.02263 0.02343 Eigenvalues --- 0.02402 0.02502 0.02537 0.02587 0.02739 Eigenvalues --- 0.02994 0.03193 0.04022 0.05062 0.05517 Eigenvalues --- 0.05821 0.05885 0.06598 0.06745 0.07261 Eigenvalues --- 0.07805 0.08491 0.09132 0.09923 0.11919 Eigenvalues --- 0.12997 0.13866 0.15457 0.15630 0.15973 Eigenvalues --- 0.15997 0.16011 0.16032 0.16097 0.16188 Eigenvalues --- 0.16433 0.16756 0.17979 0.19215 0.19938 Eigenvalues --- 0.21795 0.22092 0.22744 0.22903 0.23563 Eigenvalues --- 0.23700 0.24107 0.24305 0.24640 0.24914 Eigenvalues --- 0.25117 0.25857 0.26427 0.27758 0.28154 Eigenvalues --- 0.29610 0.29950 0.30998 0.32289 0.32337 Eigenvalues --- 0.32683 0.33462 0.34310 0.34846 0.34987 Eigenvalues --- 0.35061 0.35272 0.35335 0.35392 0.35425 Eigenvalues --- 0.35454 0.35563 0.35661 0.35922 0.35974 Eigenvalues --- 0.36400 0.36940 0.37824 0.40217 0.42308 Eigenvalues --- 0.42576 0.42828 0.45656 0.45812 0.46551 Eigenvalues --- 0.46696 0.47428 0.48337 0.49052 0.49830 Eigenvalues --- 0.50772 0.51204 0.51748 0.52324 0.53731 Eigenvalues --- 0.55033 0.56549 0.56803 0.58478 0.61613 Eigenvalues --- 0.64594 0.67360 1.29877 Eigenvalue 1 is 8.41D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51041 0.50463 0.47798 0.47220 0.06307 D83 D92 D4 D99 D89 1 0.06032 0.05731 -0.05113 -0.04357 0.03226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.64281548D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87164 0.12836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54980 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74947 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95051 0.00000 0.00000 0.00001 0.00001 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99854 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00001 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00001 0.00001 2.10874 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03164 A27 2.14727 -0.00000 -0.00000 -0.00001 -0.00001 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18066 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00000 -0.00001 -0.00001 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89809 -0.00000 -0.00000 -0.00003 -0.00003 -0.89812 D6 1.64380 0.00000 -0.00000 -0.00003 -0.00003 1.64377 D7 2.86328 -0.00000 -0.00000 -0.00003 -0.00003 2.86325 D8 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13147 -0.00000 -0.00000 -0.00001 -0.00001 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00001 -0.00132 D13 3.13361 -0.00000 -0.00000 -0.00002 -0.00002 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00001 0.00001 3.13439 D18 -3.13683 0.00000 0.00000 0.00002 0.00002 -3.13681 D19 0.00034 0.00000 0.00000 0.00003 0.00004 0.00038 D20 -0.82766 -0.00000 0.00000 0.00002 0.00002 -0.82764 D21 -2.98107 -0.00000 0.00000 0.00002 0.00002 -2.98105 D22 1.22519 0.00000 0.00000 0.00002 0.00002 1.22520 D23 2.30571 -0.00000 -0.00000 -0.00001 -0.00001 2.30570 D24 0.15230 -0.00000 -0.00000 -0.00001 -0.00001 0.15228 D25 -1.92463 -0.00000 -0.00000 -0.00001 -0.00001 -1.92464 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81831 0.00000 0.00000 0.00002 0.00002 0.81833 D35 -0.48578 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 -0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 -0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55995 D41 2.45054 -0.00000 -0.00000 -0.00001 -0.00002 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07450 -0.00000 -0.00000 -0.00001 -0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00002 0.00002 -2.86867 D48 0.28795 0.00000 0.00000 0.00002 0.00002 0.28797 D49 -0.27983 -0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87682 D51 2.30127 -0.00000 0.00000 0.00002 0.00002 2.30129 D52 -0.82527 -0.00000 0.00000 0.00002 0.00002 -0.82525 D53 0.05978 0.00000 -0.00000 -0.00002 -0.00002 0.05977 D54 3.06512 0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 -0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20717 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02991 0.00000 0.00000 0.00001 0.00001 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00001 -0.00001 -2.83434 D68 0.50655 -0.00000 -0.00000 -0.00001 -0.00001 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00001 -0.00001 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26982 0.00000 0.00000 0.00001 0.00001 -0.26980 D72 2.65754 0.00000 0.00000 0.00001 0.00001 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11257 0.00000 0.00001 0.00003 0.00004 -0.11254 D76 3.01605 0.00000 0.00001 0.00003 0.00004 3.01608 D77 1.20735 0.00000 0.00001 0.00003 0.00004 1.20739 D78 -1.94721 0.00000 0.00001 0.00003 0.00004 -1.94718 D79 -2.72969 0.00000 0.00000 0.00002 0.00003 -2.72966 D80 0.39893 0.00000 0.00000 0.00002 0.00003 0.39896 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00000 0.00000 -0.00000 -3.11810 D86 0.02449 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D87 0.02608 -0.00000 -0.00000 -0.00000 -0.00000 0.02607 D88 -3.11452 -0.00000 -0.00000 -0.00000 -0.00001 -3.11452 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.333859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662847 5.297853 7.303296 2 9 0 -1.115643 7.886331 3.839820 3 9 0 3.871874 9.625129 3.880108 4 8 0 3.127798 5.625980 4.908674 5 1 0 3.270924 5.387740 3.971062 6 7 0 5.252037 7.466619 0.949494 7 7 0 4.356797 6.059004 2.460677 8 7 0 4.951655 7.099783 3.082312 9 7 0 2.052673 7.546144 8.478880 10 7 0 -0.381751 9.414904 15.449826 11 6 0 4.559834 6.325056 1.182958 12 6 0 5.477027 7.928126 2.168063 13 6 0 4.940470 7.187604 4.534577 14 6 0 3.542868 6.931895 5.064728 15 6 0 2.414138 8.001711 4.925904 16 6 0 1.062397 7.494036 4.595291 17 6 0 0.109799 8.335878 4.151070 18 6 0 0.327134 9.769120 4.247110 19 6 0 1.611764 10.168305 4.193273 20 6 0 2.643303 9.340756 4.360042 21 6 0 3.073868 7.582661 6.296116 22 6 0 2.299741 6.919814 7.366342 23 6 0 1.022784 5.519434 8.877780 24 6 0 1.327061 6.766044 9.352728 25 6 0 0.954269 7.320382 10.668126 26 6 0 0.241073 6.558338 11.603424 27 6 0 -0.105467 7.092086 12.834228 28 6 0 0.262373 8.406718 13.145982 29 6 0 0.975641 9.178395 12.222416 30 6 0 1.316644 8.633857 10.993367 31 6 0 -0.094518 8.965112 14.422078 32 1 0 4.195732 5.673673 0.401742 33 1 0 5.998595 8.836160 2.433857 34 1 0 0.841142 6.442075 4.726845 35 1 0 -0.509946 10.399775 4.541460 36 1 0 3.695257 8.382466 6.686667 37 1 0 0.469813 4.725190 9.357376 38 1 0 -0.047567 5.538319 11.374955 39 1 0 -0.657175 6.498865 13.554593 40 1 0 1.257442 10.195607 12.470239 41 1 0 1.868459 9.222163 10.270170 42 1 0 5.320267 8.165770 4.818343 43 1 0 5.591565 6.411119 4.944999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943343 5.282079 0.000000 4 O 2.826298 4.925285 4.195806 0.000000 5 H 3.701050 5.049965 4.280756 0.977937 0.000000 6 N 7.612925 7.005533 3.892623 4.855456 4.168504 7 N 5.593539 5.932012 3.868743 2.773200 1.977620 8 N 5.646229 6.164785 2.860031 2.972229 2.558480 9 N 2.566861 5.628040 5.364735 4.193959 5.144246 10 N 9.353954 11.733174 12.328662 11.738346 12.701264 11 C 6.848811 6.458137 4.317219 4.052209 3.211444 12 C 6.916424 6.801457 2.896106 4.281320 3.817232 13 C 4.688260 6.135749 2.740758 2.421652 2.518818 14 C 3.348993 4.910506 2.960588 1.379148 1.911668 15 C 3.677944 3.694894 2.419539 2.480666 2.911812 16 C 3.537944 2.338480 3.598083 2.802449 3.115082 17 C 4.645221 1.341893 3.986075 4.126237 4.326272 18 C 5.578229 2.406737 3.566596 5.044502 5.285697 19 C 5.778941 3.573665 2.345466 4.841785 5.065175 20 C 5.095988 4.063946 1.349293 3.786198 4.021387 21 C 2.868054 4.865964 3.262757 2.399271 3.203496 22 C 1.743664 5.003534 4.684459 2.898243 3.849464 23 C 1.713995 5.962894 7.067586 4.494022 5.398829 24 C 2.543326 6.133025 6.678324 4.928693 5.885631 25 C 3.989335 7.157555 7.739604 6.384866 7.345248 26 C 4.701209 7.992358 9.068491 7.349976 8.294772 27 C 6.077616 9.085739 10.119872 8.684346 9.636416 28 C 6.764861 9.422015 10.018455 9.154037 10.116559 29 C 6.303063 8.735606 8.842050 8.410842 9.366015 30 C 4.986522 7.592631 7.623010 7.025033 7.979302 31 C 8.198425 10.686002 11.282776 10.584799 11.547620 32 H 7.361263 6.702756 5.274269 4.631976 3.698253 33 H 7.418205 7.313774 2.690178 4.967037 4.657767 34 H 2.936417 2.588764 4.475950 2.434721 2.754390 35 H 6.195028 2.678911 4.498645 6.013081 6.304032 36 H 3.745098 5.612080 3.074439 3.328886 4.064843 37 H 2.443465 6.553618 8.098388 5.259967 6.107174 38 H 4.422867 7.964434 9.393443 7.204403 8.114967 39 H 6.775224 9.824056 11.130206 9.478390 10.416748 40 H 7.130894 9.243831 8.997280 9.030890 9.970241 41 H 4.923903 7.213786 6.708871 6.577545 7.506562 42 H 5.270356 6.515867 2.260056 3.356428 3.554595 43 H 4.715480 6.955883 3.797524 2.586099 2.716843 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181315 6.613573 6.142172 0.000000 10 N 15.677852 14.227927 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592499 13 C 3.609396 2.432174 1.454960 4.901577 12.346238 14 C 4.488023 2.864525 2.437794 3.775502 11.376213 15 C 4.914451 3.691257 3.263632 3.600255 10.980303 16 C 5.553888 4.179589 4.191761 4.008195 11.117385 17 C 6.119503 5.106719 5.110161 4.809198 11.360801 18 C 6.358495 5.761466 5.465191 5.082026 11.230710 19 C 5.574298 5.236741 4.669575 5.043467 11.456514 20 C 4.685053 4.160955 3.461653 4.531479 11.495206 21 C 5.774449 4.321808 3.753370 2.410111 9.954337 22 C 7.084560 5.388694 5.041621 1.300413 8.874604 23 C 9.194337 7.251620 7.177811 2.308104 7.767831 24 C 9.301107 7.561718 7.250322 1.377926 6.863753 25 C 10.627513 8.973879 8.577431 2.459727 5.388564 26 C 11.808513 10.038842 9.751517 3.744386 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211164 11.681259 11.179217 5.072238 2.595965 29 C 12.177706 10.791403 10.181887 4.223542 3.509220 30 C 10.850307 9.416963 8.840332 2.836812 4.832661 31 C 14.571948 13.089492 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167715 33 H 2.153213 3.226270 2.128752 7.333263 14.507213 34 H 5.896954 4.200249 4.475866 4.094453 11.194441 35 H 7.396355 6.845227 6.545849 5.496681 10.953486 36 H 6.014773 4.867761 4.026808 2.570904 9.720128 37 H 10.053735 8.028211 8.068582 3.351863 7.735408 38 H 11.853033 9.956601 9.808074 4.102392 5.634196 39 H 13.955067 12.182298 11.894904 5.848328 3.488703 40 H 12.495269 11.265381 10.552938 4.856232 3.489182 41 H 10.070032 8.785532 8.104066 2.460019 5.650614 42 H 3.932107 3.305348 2.070267 4.945769 12.128552 43 H 4.146495 2.796514 2.086467 5.128387 12.452093 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516489 0.000000 15 C 4.628696 4.122183 2.682957 1.561348 0.000000 16 C 5.024201 5.056563 3.890634 2.586331 1.481297 17 C 5.714535 5.736351 4.980060 3.819935 2.453979 18 C 6.258303 5.850906 5.294312 4.365695 2.817816 19 C 5.702954 4.905114 4.481222 3.868197 2.423775 20 C 4.781360 3.851012 3.153332 2.666160 1.471652 21 C 5.471202 4.789086 2.596785 1.469616 1.577443 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507058 8.406092 6.082308 4.783851 4.869793 24 C 8.797183 8.378071 6.037303 4.829519 4.722857 25 C 10.196038 9.647579 7.316274 6.184645 5.963937 26 C 11.282386 10.877388 8.511693 7.334571 7.169017 27 C 12.573999 12.067737 9.713641 8.584936 8.349695 28 C 12.880816 12.162910 9.875583 8.845530 8.506692 29 C 11.952306 11.086734 8.876148 7.929055 7.529472 30 C 10.587397 9.782272 7.545842 6.557553 6.198243 31 C 14.279608 13.501050 11.237141 10.243268 9.869084 32 H 1.080357 3.137542 4.463961 4.873685 5.390907 33 H 3.152844 1.080373 2.872349 4.071647 4.444653 34 H 5.138239 5.499740 4.171004 2.766480 2.224052 35 H 7.320214 6.898254 6.326541 5.359599 3.801154 36 H 5.938959 4.878412 2.758576 2.181298 2.210549 37 H 9.279491 9.328302 7.022083 5.721891 5.844137 38 H 11.212667 10.999963 8.625047 7.392715 7.329294 39 H 13.427761 13.012467 10.638078 9.481861 9.281476 40 H 12.381020 11.361391 9.251352 8.409315 7.941544 41 H 9.910305 8.963282 6.817163 5.928372 5.508942 42 H 4.145179 2.665527 1.087004 2.177682 2.912742 43 H 3.901901 3.166355 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735541 4.064921 3.639403 2.650409 22 C 3.088604 4.139934 4.662546 4.592861 3.875156 23 C 4.715966 5.577426 6.323517 6.625972 6.135025 24 C 4.820086 5.568065 6.007135 6.186794 5.769623 25 C 6.076280 6.649540 6.900658 7.103991 6.835691 26 C 7.117867 7.662536 8.026948 8.355896 8.122754 27 C 8.331000 8.774428 9.005124 9.331565 9.188257 28 C 8.636396 8.996484 9.002792 9.223613 9.150628 29 C 7.811379 8.161259 8.023406 8.114907 8.038929 30 C 6.503785 6.954301 6.912304 6.977314 6.801524 31 C 10.003413 10.292292 10.215390 10.439709 10.434622 32 H 5.542325 6.151394 6.820968 6.422953 5.614774 33 H 5.553301 6.154432 6.026921 4.910646 3.901640 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477803 4.391689 4.383891 3.707719 2.727289 37 H 5.540318 6.346046 7.181672 7.589435 7.141488 38 H 7.142878 7.748265 8.297365 8.704408 8.420707 39 H 9.176949 9.611926 9.914267 10.307628 10.173951 40 H 8.327745 8.601409 8.286568 8.284591 8.272041 41 H 5.986686 6.428201 6.241162 6.155465 5.961883 42 H 4.316298 5.255774 5.275264 4.260734 2.959183 43 H 4.669943 5.863854 6.283109 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019856 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208856 4.267803 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622711 5.705708 4.230514 32 H 6.296544 7.324842 9.051774 9.462701 10.891161 33 H 5.004232 6.456262 8.791104 8.601128 9.774764 34 H 2.957806 3.053308 4.256116 4.662603 6.006917 35 H 4.884534 5.290031 6.706016 6.302927 7.011606 36 H 1.085515 2.132786 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302166 4.846376 2.716964 2.736113 2.163107 39 H 8.232909 6.871318 5.064991 4.654487 3.406367 40 H 6.945983 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143462 6.476919 6.202062 7.348236 43 H 3.088175 4.117982 6.093901 6.143292 7.421958 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231739 13.614570 12.742858 11.368130 33 H 11.064289 12.184789 12.158877 11.007411 9.758422 34 H 6.903691 8.188299 8.664679 7.980547 6.655773 35 H 8.074156 8.937248 8.866033 7.918069 6.934119 36 H 6.279596 7.341872 7.314919 6.218870 4.926324 37 H 2.908176 4.245191 5.286796 5.319338 4.321027 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626666 9.738880 9.746277 8.644159 7.374213 43 H 8.543071 9.754989 9.981925 9.051264 7.732934 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448424 4.169069 0.000000 34 H 10.061746 5.527226 6.130968 0.000000 35 H 9.992870 7.849631 7.017691 4.186072 0.000000 36 H 8.633566 6.862093 4.857736 3.968878 5.133729 37 H 6.629225 9.746049 9.767427 4.952514 7.506923 38 H 4.585856 11.765854 11.286057 6.767862 8.399060 39 H 2.674226 14.043830 13.169397 8.954179 9.822186 40 H 2.674246 13.218550 11.182826 8.615246 8.125938 41 H 4.599750 10.742153 8.866500 6.285915 6.313611 42 H 11.053984 5.194372 2.568137 4.800214 6.249705 43 H 11.343256 4.809716 3.514588 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639123 2.235954 0.000000 39 H 8.346259 4.693896 2.458677 0.000000 40 H 6.533003 6.343165 4.959136 4.302033 0.000000 41 H 4.108987 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871657 10.715897 8.898218 43 H 3.242776 6.967336 8.596856 10.638589 9.472920 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079614 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667225891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000053 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000542 -0.000000020 -0.000001136 2 9 0.000000457 0.000002211 -0.000000037 3 9 0.000000753 0.000001249 0.000000972 4 8 -0.000000319 0.000000928 -0.000000940 5 1 -0.000000176 0.000001096 -0.000001036 6 7 0.000000370 0.000002165 0.000000579 7 7 -0.000000037 0.000001543 -0.000000753 8 7 0.000000088 0.000001584 0.000000302 9 7 -0.000000031 -0.000000873 -0.000000234 10 7 -0.000000179 -0.000003585 0.000000694 11 6 -0.000000080 0.000001989 -0.000000596 12 6 0.000000576 0.000001817 0.000000099 13 6 0.000000235 0.000000643 -0.000000042 14 6 -0.000000346 0.000000516 -0.000000210 15 6 0.000000558 0.000000820 -0.000000063 16 6 0.000000197 0.000001320 -0.000000029 17 6 -0.000000087 0.000001480 0.000000166 18 6 0.000000778 0.000001575 0.000000975 19 6 0.000000762 0.000001449 0.000001121 20 6 0.000000046 0.000001077 0.000001022 21 6 0.000000027 0.000000136 0.000000103 22 6 0.000000018 -0.000000044 -0.000000200 23 6 -0.000000447 -0.000000799 -0.000001154 24 6 -0.000000359 -0.000001048 -0.000000369 25 6 -0.000000270 -0.000001706 -0.000000239 26 6 -0.000000555 -0.000001786 -0.000000433 27 6 -0.000000388 -0.000002496 -0.000000536 28 6 -0.000000270 -0.000002424 0.000000402 29 6 -0.000000002 -0.000002442 0.000000593 30 6 -0.000000050 -0.000001501 0.000000567 31 6 -0.000000205 -0.000003171 0.000000408 32 1 0.000000053 0.000002669 -0.000000803 33 1 0.000000478 0.000001440 0.000000869 34 1 -0.000000072 0.000001269 -0.000000623 35 1 0.000000607 0.000001654 0.000001184 36 1 0.000000126 -0.000000182 0.000000535 37 1 -0.000000674 -0.000000814 -0.000001468 38 1 -0.000000731 -0.000001685 -0.000001069 39 1 -0.000000653 -0.000002625 -0.000000680 40 1 0.000000139 -0.000002437 0.000001185 41 1 0.000000051 -0.000001578 0.000000778 42 1 0.000000259 0.000000332 0.000000488 43 1 -0.000000108 0.000000257 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000083 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 53 DE= -5.78D-11 DEPred=-9.33D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00154 0.00181 0.00226 0.00688 Eigenvalues --- 0.01052 0.01192 0.01494 0.01517 0.01718 Eigenvalues --- 0.01773 0.01832 0.01952 0.01983 0.02051 Eigenvalues --- 0.02082 0.02101 0.02123 0.02147 0.02164 Eigenvalues --- 0.02183 0.02206 0.02213 0.02262 0.02338 Eigenvalues --- 0.02438 0.02502 0.02546 0.02595 0.02748 Eigenvalues --- 0.03042 0.03245 0.04145 0.05195 0.05478 Eigenvalues --- 0.05793 0.05891 0.06629 0.06809 0.07323 Eigenvalues --- 0.07917 0.08571 0.09167 0.10186 0.11940 Eigenvalues --- 0.13042 0.14583 0.15541 0.15697 0.15973 Eigenvalues --- 0.15998 0.16011 0.16032 0.16045 0.16260 Eigenvalues --- 0.16496 0.16764 0.17981 0.19128 0.20247 Eigenvalues --- 0.21939 0.22130 0.22698 0.22955 0.23747 Eigenvalues --- 0.23781 0.24062 0.24439 0.24643 0.24982 Eigenvalues --- 0.25293 0.25939 0.26640 0.27893 0.28269 Eigenvalues --- 0.29250 0.30149 0.31035 0.32291 0.32678 Eigenvalues --- 0.33046 0.33427 0.34286 0.34864 0.34997 Eigenvalues --- 0.35068 0.35286 0.35343 0.35403 0.35434 Eigenvalues --- 0.35466 0.35555 0.35654 0.35925 0.35972 Eigenvalues --- 0.36518 0.36729 0.38285 0.40044 0.42316 Eigenvalues --- 0.42590 0.43655 0.45710 0.45810 0.46491 Eigenvalues --- 0.46679 0.47507 0.48419 0.49128 0.49308 Eigenvalues --- 0.50555 0.51310 0.51926 0.52396 0.53754 Eigenvalues --- 0.54999 0.56366 0.56850 0.58545 0.61318 Eigenvalues --- 0.64592 0.67651 1.29903 Eigenvalue 1 is 4.47D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50708 0.50621 0.47967 0.47879 0.06074 D83 D92 D4 D99 D84 1 0.06063 0.05987 -0.05044 -0.04645 0.03432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.68268994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.26605. Iteration 1 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99854 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00001 0.00001 3.13789 D5 -0.89812 0.00000 0.00001 0.00001 0.00002 -0.89810 D6 1.64377 0.00000 0.00001 0.00001 0.00002 1.64379 D7 2.86325 0.00000 0.00001 0.00001 0.00002 2.86327 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00001 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00001 0.00000 -0.00001 -3.13682 D19 0.00038 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D20 -0.82764 -0.00000 -0.00001 -0.00002 -0.00002 -0.82766 D21 -2.98105 -0.00000 -0.00000 -0.00002 -0.00002 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00002 1.22519 D23 2.30570 0.00000 0.00000 -0.00002 -0.00001 2.30568 D24 0.15228 0.00000 0.00000 -0.00002 -0.00001 0.15227 D25 -1.92464 -0.00000 0.00000 -0.00002 -0.00001 -1.92466 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00001 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00001 -0.00001 -2.96570 D34 0.81833 -0.00000 -0.00000 -0.00001 -0.00001 0.81831 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86349 0.00000 -0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 -0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00001 -0.03985 D40 -2.55995 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00001 -0.00002 -2.86869 D48 0.28797 -0.00000 -0.00001 -0.00001 -0.00002 0.28795 D49 -0.27982 0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00002 -0.00002 2.30127 D52 -0.82525 0.00000 -0.00000 -0.00001 -0.00002 -0.82527 D53 0.05977 -0.00000 0.00000 0.00002 0.00002 0.05979 D54 3.06511 -0.00000 0.00000 0.00002 0.00002 3.06513 D55 -2.48636 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22668 0.00000 0.00001 0.00002 0.00003 1.22671 D58 -2.05117 0.00000 0.00000 0.00002 0.00002 -2.05114 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 -0.00000 0.00000 0.00001 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00001 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83434 0.00000 0.00000 0.00000 0.00001 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 0.00000 -0.00001 -0.00000 -0.25174 D75 -0.11254 0.00000 -0.00001 -0.00001 -0.00002 -0.11255 D76 3.01608 0.00000 -0.00001 -0.00000 -0.00001 3.01607 D77 1.20739 -0.00000 -0.00001 -0.00001 -0.00002 1.20737 D78 -1.94718 -0.00000 -0.00001 -0.00001 -0.00001 -1.94719 D79 -2.72966 -0.00000 -0.00001 -0.00001 -0.00002 -2.72967 D80 0.39896 0.00000 -0.00001 -0.00000 -0.00001 0.39895 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11810 -0.00000 0.00000 -0.00010 -0.00010 -3.11820 D86 0.02449 -0.00000 0.00000 -0.00010 -0.00010 0.02439 D87 0.02607 -0.00000 0.00000 -0.00011 -0.00011 0.02597 D88 -3.11452 0.00000 0.00000 -0.00011 -0.00010 -3.11463 D89 -3.13902 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 -0.00000 0.00000 -0.00001 -0.00001 0.00157 D92 -3.13832 -0.00000 -0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00085 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00001 0.00001 3.13907 D100 -0.00165 0.00000 -0.00000 0.00001 0.00001 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.235260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662854 5.297864 7.303291 2 9 0 -1.115666 7.886286 3.839836 3 9 0 3.871825 9.625142 3.880065 4 8 0 3.127818 5.625992 4.908679 5 1 0 3.270966 5.387740 3.971073 6 7 0 5.252046 7.466603 0.949492 7 7 0 4.356849 6.058984 2.460696 8 7 0 4.951663 7.099798 3.082315 9 7 0 2.052672 7.546154 8.478877 10 7 0 -0.381727 9.414893 15.449838 11 6 0 4.559884 6.325018 1.182973 12 6 0 5.477011 7.928143 2.168053 13 6 0 4.940468 7.187643 4.534577 14 6 0 3.542868 6.931914 5.064725 15 6 0 2.414124 8.001710 4.925890 16 6 0 1.062388 7.494016 4.595284 17 6 0 0.109773 8.335847 4.151077 18 6 0 0.327090 9.769093 4.247121 19 6 0 1.611714 10.168293 4.193268 20 6 0 2.643267 9.340758 4.360023 21 6 0 3.073856 7.582681 6.296108 22 6 0 2.299739 6.919827 7.366337 23 6 0 1.022794 5.519438 8.877776 24 6 0 1.327064 6.766049 9.352726 25 6 0 0.954273 7.320384 10.668126 26 6 0 0.240977 6.558379 11.603378 27 6 0 -0.105557 7.092122 12.834185 28 6 0 0.262388 8.406714 13.145988 29 6 0 0.975753 9.178354 12.222467 30 6 0 1.316750 8.633820 10.993414 31 6 0 -0.094498 8.965105 14.422087 32 1 0 4.195812 5.673605 0.401767 33 1 0 5.998542 8.836203 2.433833 34 1 0 0.841150 6.442051 4.726834 35 1 0 -0.509994 10.399735 4.541484 36 1 0 3.695231 8.382498 6.686655 37 1 0 0.469837 4.725186 9.357375 38 1 0 -0.047755 5.538395 11.374869 39 1 0 -0.657345 6.498932 13.554514 40 1 0 1.257634 10.195535 12.470326 41 1 0 1.868639 9.222098 10.270251 42 1 0 5.320243 8.165821 4.818331 43 1 0 5.591577 6.411178 4.945015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139613 0.000000 3 F 5.943346 5.282074 0.000000 4 O 2.826296 4.925293 4.195807 0.000000 5 H 3.701050 5.050000 4.280758 0.977937 0.000000 6 N 7.612916 7.005567 3.892629 4.855446 4.168489 7 N 5.593535 5.932072 3.868764 2.773197 1.977612 8 N 5.646225 6.164809 2.860038 2.972225 2.558471 9 N 2.566860 5.628033 5.364754 4.193957 5.144249 10 N 9.353955 11.733178 12.328689 11.738343 12.701266 11 C 6.848804 6.458200 4.317238 4.052202 3.211433 12 C 6.916417 6.801470 2.896103 4.281312 3.817219 13 C 4.688261 6.135758 2.740764 2.421653 2.518814 14 C 3.348992 4.910510 2.960593 1.379148 1.911669 15 C 3.677938 3.694895 2.419540 2.480664 2.911820 16 C 3.537930 2.338481 3.598080 2.802452 3.115102 17 C 4.645197 1.341892 3.986072 4.126242 4.326301 18 C 5.578201 2.406737 3.566595 5.044504 5.285723 19 C 5.778921 3.573663 2.345467 4.841785 5.065193 20 C 5.095981 4.063946 1.349293 3.786198 4.021398 21 C 2.868054 4.865957 3.262770 2.399271 3.203499 22 C 1.743664 5.003523 4.684472 2.898242 3.849466 23 C 1.713995 5.962871 7.067595 4.494019 5.398829 24 C 2.543326 6.133011 6.678341 4.928691 5.885633 25 C 3.989335 7.157544 7.739625 6.384864 7.345250 26 C 4.701211 7.992272 9.068499 7.349979 8.294776 27 C 6.077617 9.085667 10.119883 8.684347 9.636419 28 C 6.764863 9.422014 10.018480 9.154035 10.116561 29 C 6.303063 8.735673 8.842088 8.410835 9.366016 30 C 4.986522 7.592703 7.623049 7.025026 7.979303 31 C 8.198427 10.686003 11.282801 10.584796 11.547622 32 H 7.361256 6.702840 5.274293 4.631969 3.698244 33 H 7.418197 7.313763 2.690155 4.967029 4.657754 34 H 2.936408 2.588766 4.475945 2.434722 2.754406 35 H 6.194993 2.678913 4.498645 6.013080 6.304056 36 H 3.745099 5.612071 3.074459 3.328886 4.064845 37 H 2.443464 6.553596 8.098397 5.259963 6.107172 38 H 4.422871 7.964280 9.393439 7.204412 8.114974 39 H 6.775226 9.823940 11.130209 9.478393 10.416752 40 H 7.130894 9.243947 8.997329 9.030881 9.970241 41 H 4.923902 7.213924 6.708925 6.577534 7.506561 42 H 5.270360 6.515866 2.260061 3.356429 3.554591 43 H 4.715485 6.955895 3.797530 2.586106 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613578 6.142171 0.000000 10 N 15.677859 14.227932 13.666028 7.616611 0.000000 11 C 1.355292 1.320823 2.088367 7.810731 15.411369 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901571 12.346227 14 C 4.488021 2.864531 2.437793 3.775502 11.376212 15 C 4.914457 3.691280 3.263635 3.600264 10.980317 16 C 5.553899 4.179625 4.191771 4.008201 11.117399 17 C 6.119535 5.106775 5.110183 4.809192 11.360805 18 C 6.358538 5.761526 5.465215 5.082013 11.230706 19 C 5.574337 5.236792 4.669597 5.043461 11.456516 20 C 4.685074 4.160991 3.461666 4.531486 11.495219 21 C 5.774452 4.321818 3.753372 2.410111 9.954337 22 C 7.084559 5.388698 5.041620 1.300413 8.874604 23 C 9.194331 7.251617 7.177807 2.308104 7.767834 24 C 9.301108 7.561720 7.250321 1.377926 6.863754 25 C 10.627515 8.973882 8.577430 2.459728 5.388565 26 C 11.808513 10.038847 9.751523 3.744388 4.831427 27 C 13.041859 11.339741 10.985194 4.881885 3.509013 28 C 13.211170 11.681263 11.179214 5.072238 2.595965 29 C 12.177715 10.791406 10.181877 4.223540 3.509220 30 C 10.850315 9.416967 8.840323 2.836810 4.832661 31 C 14.571955 13.089496 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129006 8.563832 16.167732 33 H 2.153213 3.226270 2.128753 7.333259 14.507209 34 H 5.896951 4.200270 4.475867 4.094467 11.194464 35 H 7.396403 6.845288 6.545873 5.496657 10.953472 36 H 6.014780 4.867770 4.026811 2.570902 9.720123 37 H 10.053726 8.028205 8.068576 3.351863 7.735413 38 H 11.853032 9.956608 9.808089 4.102396 5.634194 39 H 13.955067 12.182303 11.894913 5.848329 3.488703 40 H 12.495280 11.265385 10.552923 4.856230 3.489183 41 H 10.070043 8.785535 8.104049 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945767 12.128544 43 H 4.146494 2.796504 2.086466 5.128373 12.452067 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058404 3.622719 1.516490 0.000000 15 C 4.628716 4.122178 2.682955 1.561346 0.000000 16 C 5.024232 5.056562 3.890637 2.586333 1.481298 17 C 5.714593 5.736362 4.980067 3.819937 2.453980 18 C 6.258370 5.850923 5.294315 4.365694 2.817815 19 C 5.703012 4.905129 4.481224 3.868196 2.423773 20 C 4.781397 3.851016 3.153333 2.666161 1.471652 21 C 5.471211 4.789085 2.596784 1.469617 1.577444 22 C 6.610298 6.175266 3.881241 2.615900 2.671954 23 C 8.507054 8.406086 6.082306 4.783850 4.869793 24 C 8.797187 8.378069 6.037299 4.829518 4.722863 25 C 10.196044 9.647578 7.316269 6.184645 5.963946 26 C 11.282387 10.877392 8.511706 7.334575 7.169005 27 C 12.574002 12.067740 9.713649 8.584939 8.349687 28 C 12.880825 12.162910 9.875574 8.845529 8.506704 29 C 11.952320 11.086730 8.876122 7.929050 7.529505 30 C 10.587410 9.782267 7.545816 6.557548 6.198278 31 C 14.279617 13.501050 11.237130 10.243267 9.869097 32 H 1.080357 3.137543 4.463961 4.873690 5.390934 33 H 3.152845 1.080373 2.872351 4.071639 4.444635 34 H 5.138252 5.499730 4.171005 2.766481 2.224052 35 H 7.320286 6.898273 6.326541 5.359594 3.801152 36 H 5.938970 4.878416 2.758574 2.181299 2.210550 37 H 9.279483 9.328294 7.022081 5.721889 5.844136 38 H 11.212665 10.999972 8.625078 7.392725 7.329264 39 H 13.427761 13.012473 10.638096 9.481866 9.281456 40 H 12.381038 11.361384 9.251313 8.409307 7.941591 41 H 9.910322 8.963274 6.817117 5.928362 5.509001 42 H 4.145181 2.665528 1.087004 2.177682 2.912735 43 H 3.901894 3.166359 1.093298 2.117241 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332937 0.000000 21 C 2.635653 3.735533 4.064907 3.639393 2.650409 22 C 3.088603 4.139923 4.662528 4.592850 3.875156 23 C 4.715959 5.577405 6.323491 6.625956 6.135023 24 C 4.820087 5.568053 6.007115 6.186783 5.769627 25 C 6.076285 6.649531 6.900641 7.103984 6.835698 26 C 7.117831 7.662467 8.026869 8.355844 8.122735 27 C 8.330972 8.774370 9.005056 9.331521 9.188243 28 C 8.636408 8.996484 9.002783 9.223612 9.150639 29 C 7.811428 8.161315 8.023458 8.114952 8.038967 30 C 6.503839 6.954363 6.912362 6.977363 6.801565 31 C 10.003426 10.292294 10.215384 10.439710 10.434634 32 H 5.542367 6.151470 6.821054 6.423026 5.614820 33 H 5.553283 6.154420 6.026912 4.910635 3.901623 34 H 1.082997 2.110183 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391679 4.383874 3.707706 2.727289 37 H 5.540311 6.346027 7.181649 7.589420 7.141486 38 H 7.142803 7.748143 8.297235 8.704319 8.420666 39 H 9.176899 9.611834 9.914164 10.307558 10.173921 40 H 8.327821 8.601507 8.286668 8.284672 8.272100 41 H 5.986781 6.428323 6.241288 6.155567 5.961956 42 H 4.316295 5.255771 5.275257 4.260725 2.959176 43 H 4.669948 5.863861 6.283110 5.524522 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540365 1.475310 0.000000 26 C 6.102583 4.724581 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450117 6.306029 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957503 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622714 5.705708 4.230514 32 H 6.296556 7.324848 9.051771 9.462707 10.891170 33 H 5.004226 6.456255 8.791098 8.601123 9.774760 34 H 2.957809 3.053314 4.256117 4.662613 6.006931 35 H 4.884514 5.290005 6.705980 6.302896 7.011577 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947508 38 H 6.302172 4.846382 2.716966 2.736115 2.163107 39 H 8.232911 6.871320 5.064993 4.654488 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045260 2.677187 2.147297 42 H 2.751387 4.143462 6.476921 6.202062 7.348234 43 H 3.088170 4.117975 6.093898 6.143282 7.421943 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912164 13.231742 13.614583 12.742880 11.368152 33 H 11.064294 12.184792 12.158873 11.007399 9.758410 34 H 6.903666 8.188284 8.664699 7.980601 6.655830 35 H 8.074052 8.937156 8.866013 7.918125 6.934180 36 H 6.279606 7.341879 7.314915 6.218855 4.926308 37 H 2.908178 4.245194 5.286801 5.319343 4.321030 38 H 1.084412 2.132373 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626684 9.738893 9.746271 8.644133 7.374187 43 H 8.543090 9.755000 9.981902 9.051210 7.732879 31 32 33 34 35 31 C 0.000000 32 H 15.026979 0.000000 33 H 13.448420 4.169070 0.000000 34 H 10.061767 5.527248 6.130947 0.000000 35 H 9.992853 7.849725 7.017682 4.186073 0.000000 36 H 8.633561 6.862106 4.857735 3.968881 5.133704 37 H 6.629230 9.746041 9.767419 4.952516 7.506889 38 H 4.585855 11.765845 11.286070 6.767800 8.398895 39 H 2.674226 14.043827 13.169405 8.954142 9.822051 40 H 2.674246 13.218580 11.182808 8.615322 8.126053 41 H 4.599749 10.742184 8.866480 6.286005 6.313754 42 H 11.053976 5.194374 2.568138 4.800211 6.249694 43 H 11.343231 4.809707 3.514599 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639143 2.235954 0.000000 39 H 8.346270 4.693899 2.458675 0.000000 40 H 6.532981 6.343170 4.959135 4.302032 0.000000 41 H 4.108957 4.797104 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871694 10.715921 8.898177 43 H 3.242767 6.967332 8.596909 10.638618 9.472842 41 42 43 41 H 0.000000 42 H 6.538556 0.000000 43 H 7.079525 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660241437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000048 -0.000044 0.000029 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2453 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2710 1263. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000452 -0.000000193 -0.000001095 2 9 0.000000293 0.000002090 -0.000000041 3 9 0.000000579 0.000001159 0.000001070 4 8 -0.000000111 0.000000633 -0.000000980 5 1 -0.000000286 0.000001214 -0.000000900 6 7 0.000000409 0.000002357 0.000000029 7 7 -0.000000029 0.000001714 -0.000000562 8 7 0.000000206 0.000001187 -0.000000052 9 7 -0.000000147 -0.000000628 0.000000004 10 7 -0.000000180 -0.000003520 0.000000714 11 6 0.000000168 0.000002318 -0.000000290 12 6 0.000000278 0.000001517 0.000000253 13 6 0.000000052 0.000000589 -0.000000090 14 6 -0.000000087 0.000000676 -0.000000173 15 6 0.000000119 0.000000927 0.000000314 16 6 0.000000118 0.000001362 -0.000000166 17 6 0.000000273 0.000001595 0.000000189 18 6 0.000000605 0.000001712 0.000000895 19 6 0.000000676 0.000001396 0.000001190 20 6 0.000000456 0.000001086 0.000000861 21 6 0.000000238 0.000000163 -0.000000038 22 6 -0.000000268 -0.000000277 -0.000000289 23 6 -0.000000500 -0.000000654 -0.000000996 24 6 -0.000000379 -0.000001011 -0.000000426 25 6 -0.000000330 -0.000001508 -0.000000199 26 6 -0.000000425 -0.000001910 -0.000000780 27 6 -0.000000539 -0.000002335 -0.000000287 28 6 -0.000000200 -0.000002650 0.000000228 29 6 -0.000000015 -0.000002203 0.000000613 30 6 -0.000000032 -0.000001892 0.000000413 31 6 -0.000000264 -0.000003190 0.000000627 32 1 0.000000027 0.000002717 -0.000000764 33 1 0.000000535 0.000001377 0.000000853 34 1 -0.000000086 0.000001299 -0.000000611 35 1 0.000000680 0.000001587 0.000001162 36 1 0.000000172 -0.000000212 0.000000518 37 1 -0.000000721 -0.000000835 -0.000001429 38 1 -0.000000614 -0.000001716 -0.000001145 39 1 -0.000000597 -0.000002604 -0.000000681 40 1 0.000000135 -0.000002477 0.000001186 41 1 0.000000122 -0.000001525 0.000000724 42 1 0.000000245 0.000000393 0.000000497 43 1 -0.000000123 0.000000271 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000044 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 54 DE= -1.59D-11 DEPred=-1.24D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00113 0.00169 0.00241 0.00587 Eigenvalues --- 0.01063 0.01154 0.01493 0.01512 0.01668 Eigenvalues --- 0.01786 0.01836 0.01936 0.02000 0.02063 Eigenvalues --- 0.02091 0.02123 0.02146 0.02163 0.02183 Eigenvalues --- 0.02193 0.02207 0.02213 0.02266 0.02336 Eigenvalues --- 0.02415 0.02504 0.02542 0.02579 0.02727 Eigenvalues --- 0.03043 0.03275 0.04020 0.05144 0.05455 Eigenvalues --- 0.05794 0.05903 0.06672 0.06820 0.07383 Eigenvalues --- 0.08370 0.08472 0.09053 0.09871 0.12232 Eigenvalues --- 0.13143 0.14349 0.15504 0.15699 0.15975 Eigenvalues --- 0.15997 0.16009 0.16017 0.16047 0.16254 Eigenvalues --- 0.16460 0.16716 0.17908 0.18889 0.20144 Eigenvalues --- 0.21991 0.22246 0.22664 0.22942 0.23751 Eigenvalues --- 0.23837 0.24072 0.24404 0.24666 0.24913 Eigenvalues --- 0.25161 0.25897 0.26610 0.27702 0.28358 Eigenvalues --- 0.29576 0.30043 0.31065 0.32436 0.32564 Eigenvalues --- 0.33034 0.33430 0.34321 0.34937 0.34987 Eigenvalues --- 0.35058 0.35278 0.35339 0.35404 0.35438 Eigenvalues --- 0.35475 0.35552 0.35657 0.35928 0.35972 Eigenvalues --- 0.36625 0.36769 0.37892 0.40040 0.42293 Eigenvalues --- 0.42586 0.43709 0.45662 0.45812 0.46418 Eigenvalues --- 0.46720 0.47583 0.48413 0.49213 0.49957 Eigenvalues --- 0.50577 0.51348 0.51973 0.52384 0.53798 Eigenvalues --- 0.55015 0.56515 0.57029 0.58565 0.61543 Eigenvalues --- 0.64644 0.67689 1.29787 Eigenvalue 1 is 5.70D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50837 0.50603 0.47883 0.47649 0.06151 D92 D83 D4 D99 D84 1 0.05917 0.05904 -0.04881 -0.04529 0.03069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.39823562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21821 0.78179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01818 -0.00000 0.00000 -0.00000 0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00001 -0.00000 -0.00001 3.13788 D5 -0.89810 -0.00000 -0.00001 0.00001 -0.00000 -0.89810 D6 1.64379 -0.00000 -0.00002 0.00001 -0.00000 1.64379 D7 2.86327 -0.00000 -0.00002 0.00002 -0.00000 2.86327 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13682 0.00000 0.00000 -0.00001 -0.00000 -3.13682 D19 0.00037 0.00000 0.00001 -0.00001 -0.00000 0.00037 D20 -0.82766 0.00000 0.00002 -0.00001 0.00000 -0.82765 D21 -2.98107 0.00000 0.00002 -0.00001 0.00000 -2.98107 D22 1.22519 0.00000 0.00002 -0.00001 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15228 D25 -1.92466 -0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00001 -0.00001 0.00000 1.20837 D31 -1.29081 0.00000 0.00001 -0.00001 -0.00000 -1.29081 D32 -2.59490 0.00000 0.00001 -0.00001 0.00000 -2.59490 D33 -2.96570 0.00000 0.00001 -0.00001 0.00000 -2.96570 D34 0.81831 0.00000 0.00001 -0.00001 -0.00000 0.81831 D35 -0.48578 0.00000 0.00001 -0.00001 0.00000 -0.48578 D36 -0.86350 0.00000 0.00001 -0.00001 0.00000 -0.86350 D37 2.92051 0.00000 0.00001 -0.00001 -0.00000 2.92051 D38 1.61642 0.00000 0.00001 -0.00001 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00001 0.00001 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00002 -0.00001 0.00000 -2.86869 D48 0.28795 0.00000 0.00001 -0.00001 0.00000 0.28796 D49 -0.27983 0.00000 0.00001 -0.00001 0.00000 -0.27983 D50 2.87682 0.00000 0.00001 -0.00001 0.00000 2.87682 D51 2.30127 0.00000 0.00002 -0.00001 0.00000 2.30127 D52 -0.82527 0.00000 0.00002 -0.00001 0.00000 -0.82526 D53 0.05979 -0.00000 -0.00002 0.00002 -0.00000 0.05979 D54 3.06513 -0.00000 -0.00002 0.00001 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00001 0.00001 -0.00000 -2.48635 D56 0.51899 -0.00000 -0.00001 0.00001 -0.00000 0.51899 D57 1.22671 -0.00000 -0.00002 0.00002 -0.00000 1.22670 D58 -2.05114 -0.00000 -0.00002 0.00001 -0.00000 -2.05115 D59 -0.20717 -0.00000 -0.00001 0.00001 -0.00000 -0.20717 D60 -2.55908 0.00000 -0.00001 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91615 0.00000 -0.00000 0.00000 -0.00000 2.91615 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00001 -0.00001 0.00000 2.74809 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11255 0.00000 0.00001 -0.00001 0.00000 -0.11255 D76 3.01607 -0.00000 0.00001 -0.00001 -0.00000 3.01607 D77 1.20737 0.00000 0.00001 -0.00001 0.00000 1.20737 D78 -1.94719 0.00000 0.00001 -0.00001 -0.00000 -1.94719 D79 -2.72967 0.00000 0.00001 -0.00001 0.00000 -2.72967 D80 0.39895 0.00000 0.00001 -0.00001 -0.00000 0.39895 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13996 -0.00000 0.00001 0.00000 0.00001 -3.13995 D84 -0.00084 0.00000 0.00001 -0.00000 0.00001 -0.00083 D85 -3.11820 0.00000 0.00008 0.00000 0.00008 -3.11812 D86 0.02439 0.00000 0.00008 0.00001 0.00008 0.02447 D87 0.02597 0.00000 0.00008 0.00001 0.00009 0.02606 D88 -3.11463 -0.00000 0.00008 0.00001 0.00009 -3.11454 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00001 0.00000 0.00001 0.00427 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00001 -0.00000 0.00001 -3.13832 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00001 0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00001 -0.00000 -0.00001 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.334878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662830 5.297868 7.303283 2 9 0 -1.115659 7.886333 3.839830 3 9 0 3.871851 9.625136 3.880075 4 8 0 3.127797 5.625990 4.908673 5 1 0 3.270943 5.387740 3.971066 6 7 0 5.252058 7.466591 0.949496 7 7 0 4.356833 6.058981 2.460692 8 7 0 4.951661 7.099783 3.082317 9 7 0 2.052671 7.546151 8.478878 10 7 0 -0.381733 9.414889 15.449838 11 6 0 4.559876 6.325017 1.182971 12 6 0 5.477026 7.928122 2.168060 13 6 0 4.940465 7.187622 4.534580 14 6 0 3.542861 6.931906 5.064724 15 6 0 2.414130 8.001716 4.925891 16 6 0 1.062388 7.494038 4.595282 17 6 0 0.109784 8.335880 4.151074 18 6 0 0.327116 9.769123 4.247120 19 6 0 1.611744 10.168309 4.193273 20 6 0 2.643288 9.340763 4.360029 21 6 0 3.073856 7.582674 6.296109 22 6 0 2.299731 6.919826 7.366335 23 6 0 1.022774 5.519443 8.877770 24 6 0 1.327058 6.766048 9.352724 25 6 0 0.954271 7.320382 10.668126 26 6 0 0.241057 6.558344 11.603414 27 6 0 -0.105478 7.092087 12.834221 28 6 0 0.262384 8.406710 13.145988 29 6 0 0.975671 9.178382 12.222432 30 6 0 1.316669 8.633848 10.993380 31 6 0 -0.094503 8.965101 14.422087 32 1 0 4.195796 5.673613 0.401761 33 1 0 5.998571 8.836173 2.433844 34 1 0 0.841139 6.442075 4.726830 35 1 0 -0.509961 10.399774 4.541483 36 1 0 3.695240 8.382483 6.686659 37 1 0 0.469803 4.725198 9.357365 38 1 0 -0.047604 5.538333 11.374935 39 1 0 -0.657203 6.498871 13.554579 40 1 0 1.257489 10.195587 12.470264 41 1 0 1.868497 9.222150 10.270189 42 1 0 5.320250 8.165795 4.818338 43 1 0 5.591565 6.411148 4.945015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139616 0.000000 3 F 5.943347 5.282074 0.000000 4 O 2.826295 4.925291 4.195807 0.000000 5 H 3.701050 5.049996 4.280759 0.977937 0.000000 6 N 7.612918 7.005571 3.892631 4.855449 4.168492 7 N 5.593534 5.932065 3.868761 2.773197 1.977613 8 N 5.646225 6.164808 2.860037 2.972225 2.558472 9 N 2.566861 5.628037 5.364754 4.193957 5.144249 10 N 9.353954 11.733176 12.328690 11.738343 12.701266 11 C 6.848805 6.458197 4.317237 4.052203 3.211435 12 C 6.916418 6.801474 2.896107 4.281314 3.817222 13 C 4.688259 6.135757 2.740764 2.421653 2.518815 14 C 3.348991 4.910510 2.960594 1.379147 1.911669 15 C 3.677939 3.694895 2.419540 2.480664 2.911820 16 C 3.537931 2.338481 3.598080 2.802451 3.115101 17 C 4.645200 1.341893 3.986072 4.126241 4.326299 18 C 5.578205 2.406737 3.566595 5.044504 5.285721 19 C 5.778924 3.573663 2.345466 4.841785 5.065191 20 C 5.095982 4.063946 1.349293 3.786199 4.021397 21 C 2.868053 4.865958 3.262770 2.399271 3.203499 22 C 1.743664 5.003525 4.684472 2.898242 3.849466 23 C 1.713995 5.962877 7.067596 4.494019 5.398829 24 C 2.543326 6.133018 6.678342 4.928690 5.885633 25 C 3.989335 7.157552 7.739626 6.384863 7.345250 26 C 4.701210 7.992339 9.068509 7.349974 8.294774 27 C 6.077616 9.085723 10.119893 8.684344 9.636417 28 C 6.764861 9.422015 10.018481 9.154035 10.116561 29 C 6.303063 8.735621 8.842080 8.410839 9.366018 30 C 4.986522 7.592647 7.623039 7.025030 7.979304 31 C 8.198426 10.686003 11.282803 10.584797 11.547622 32 H 7.361257 6.702835 5.274290 4.631970 3.698245 33 H 7.418199 7.313772 2.690164 4.967031 4.657757 34 H 2.936408 2.588765 4.475945 2.434721 2.754405 35 H 6.194998 2.678913 4.498645 6.013080 6.304055 36 H 3.745098 5.612072 3.074459 3.328886 4.064845 37 H 2.443465 6.553599 8.098397 5.259964 6.107173 38 H 4.422868 7.964400 9.393457 7.204402 8.114969 39 H 6.775224 9.824031 11.130224 9.478387 10.416749 40 H 7.130894 9.243857 8.997314 9.030888 9.970244 41 H 4.923903 7.213815 6.708904 6.577542 7.506565 42 H 5.270357 6.515865 2.260060 3.356429 3.554591 43 H 4.715482 6.955894 3.797530 2.586106 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181320 6.613577 6.142171 0.000000 10 N 15.677862 14.227931 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810731 15.411369 12 C 1.322316 2.198671 1.340903 7.190170 14.592503 13 C 3.609396 2.432173 1.454960 4.901570 12.346229 14 C 4.488022 2.864530 2.437794 3.775502 11.376213 15 C 4.914460 3.691277 3.263635 3.600265 10.980316 16 C 5.553903 4.179621 4.191771 4.008203 11.117397 17 C 6.119538 5.106769 5.110181 4.809196 11.360805 18 C 6.358540 5.761518 5.465214 5.082019 11.230709 19 C 5.574339 5.236786 4.669595 5.043465 11.456520 20 C 4.685076 4.160986 3.461665 4.531488 11.495221 21 C 5.774453 4.321816 3.753371 2.410111 9.954338 22 C 7.084561 5.388697 5.041619 1.300413 8.874605 23 C 9.194333 7.251616 7.177806 2.308104 7.767832 24 C 9.301109 7.561719 7.250320 1.377926 6.863753 25 C 10.627517 8.973881 8.577429 2.459728 5.388565 26 C 11.808515 10.038842 9.751515 3.744387 4.831427 27 C 13.041861 11.339737 10.985188 4.881884 3.509013 28 C 13.211173 11.681262 11.179215 5.072238 2.595965 29 C 12.177718 10.791408 10.181885 4.223542 3.509220 30 C 10.850317 9.416969 8.840330 2.836812 4.832661 31 C 14.571958 13.089495 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563831 16.167731 33 H 2.153213 3.226270 2.128753 7.333261 14.507214 34 H 5.896956 4.200267 4.475868 4.094467 11.194460 35 H 7.396405 6.845280 6.545871 5.496665 10.953476 36 H 6.014780 4.867768 4.026810 2.570901 9.720127 37 H 10.053729 8.028205 8.068577 3.351863 7.735408 38 H 11.853033 9.956600 9.808073 4.102394 5.634195 39 H 13.955069 12.182298 11.894903 5.848328 3.488703 40 H 12.495283 11.265388 10.552936 4.856232 3.489182 41 H 10.070045 8.785539 8.104064 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945764 12.128546 43 H 4.146493 2.796506 2.086466 5.128371 12.452070 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058404 3.622721 1.516490 0.000000 15 C 4.628715 4.122182 2.682954 1.561346 0.000000 16 C 5.024232 5.056566 3.890637 2.586332 1.481298 17 C 5.714590 5.736367 4.980066 3.819937 2.453980 18 C 6.258366 5.850927 5.294315 4.365695 2.817815 19 C 5.703008 4.905133 4.481224 3.868196 2.423773 20 C 4.781394 3.851020 3.153333 2.666162 1.471652 21 C 5.471210 4.789087 2.596783 1.469617 1.577444 22 C 6.610298 6.175268 3.881240 2.615900 2.671954 23 C 8.507055 8.406088 6.082304 4.783849 4.869794 24 C 8.797187 8.378070 6.037297 4.829517 4.722865 25 C 10.196044 9.647580 7.316267 6.184645 5.963947 26 C 11.282389 10.877389 8.511689 7.334571 7.169023 27 C 12.574004 12.067738 9.713636 8.584936 8.349702 28 C 12.880826 12.162913 9.875575 8.845530 8.506704 29 C 11.952319 11.086738 8.876136 7.929054 7.529490 30 C 10.587409 9.782275 7.545831 6.557553 6.198260 31 C 14.279618 13.501053 11.237132 10.243268 9.869097 32 H 1.080357 3.137543 4.463961 4.873690 5.390933 33 H 3.152845 1.080373 2.872351 4.071642 4.444641 34 H 5.138253 5.499736 4.171004 2.766480 2.224052 35 H 7.320281 6.898277 6.326541 5.359595 3.801153 36 H 5.938969 4.878416 2.758573 2.181299 2.210550 37 H 9.279485 9.328297 7.022080 5.721889 5.844137 38 H 11.212667 10.999963 8.625048 7.392716 7.329295 39 H 13.427763 13.012468 10.638075 9.481861 9.281480 40 H 12.381037 11.361395 9.251338 8.409314 7.941564 41 H 9.910320 8.963286 6.817148 5.928371 5.508965 42 H 4.145181 2.665528 1.087004 2.177682 2.912734 43 H 3.901894 3.166356 1.093298 2.117241 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332937 0.000000 21 C 2.635653 3.735534 4.064909 3.639395 2.650409 22 C 3.088603 4.139925 4.662532 4.592852 3.875157 23 C 4.715962 5.577411 6.323498 6.625961 6.135025 24 C 4.820091 5.568060 6.007123 6.186789 5.769629 25 C 6.076289 6.649538 6.900650 7.103991 6.835701 26 C 7.117867 7.662522 8.026928 8.355886 8.122759 27 C 8.331002 8.774417 9.005107 9.331558 9.188264 28 C 8.636408 8.996487 9.002788 9.223617 9.150641 29 C 7.811399 8.161273 8.023415 8.114921 8.038949 30 C 6.503805 6.954315 6.912314 6.977327 6.801544 31 C 10.003425 10.292295 10.215388 10.439714 10.434636 32 H 5.542365 6.151464 6.821047 6.423020 5.614816 33 H 5.553291 6.154428 6.026920 4.910644 3.901631 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383877 3.707709 2.727291 37 H 5.540313 6.346030 7.181653 7.589423 7.141488 38 H 7.142868 7.748239 8.297334 8.704389 8.420706 39 H 9.176946 9.611907 9.914243 10.307616 10.173954 40 H 8.327771 8.601433 8.286589 8.284614 8.272066 41 H 5.986715 6.428228 6.241185 6.155490 5.961910 42 H 4.316294 5.255771 5.275257 4.260726 2.959176 43 H 4.669947 5.863861 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296555 7.324848 9.051772 9.462707 10.891170 33 H 5.004229 6.456258 8.791100 8.601125 9.774763 34 H 2.957808 3.053314 4.256119 4.662615 6.006932 35 H 4.884517 5.290010 6.705989 6.302907 7.011590 36 H 1.085515 2.132785 4.487765 3.915233 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751386 4.143460 6.476918 6.202058 7.348232 43 H 3.088169 4.117974 6.093895 6.143279 7.421941 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912169 13.231746 13.614583 12.742876 11.368147 33 H 11.064289 12.184789 12.158877 11.007410 9.758422 34 H 6.903697 8.188309 8.664697 7.980572 6.655798 35 H 8.074125 8.937220 8.866021 7.918073 6.934122 36 H 6.279598 7.341873 7.314917 6.218866 4.926320 37 H 2.908176 4.245191 5.286797 5.319338 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626666 9.738879 9.746271 8.644149 7.374203 43 H 8.543061 9.754976 9.981903 9.051235 7.732907 31 32 33 34 35 31 C 0.000000 32 H 15.026979 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061764 5.527249 6.130954 0.000000 35 H 9.992858 7.849717 7.017691 4.186073 0.000000 36 H 8.633564 6.862105 4.857736 3.968880 5.133709 37 H 6.629225 9.746043 9.767422 4.952516 7.506895 38 H 4.585855 11.765854 11.286057 6.767860 8.399015 39 H 2.674227 14.043834 13.169398 8.954184 9.822149 40 H 2.674245 13.218573 11.182826 8.615276 8.125955 41 H 4.599750 10.742175 8.866498 6.285946 6.313631 42 H 11.053978 5.194374 2.568139 4.800210 6.249694 43 H 11.343233 4.809708 3.514595 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235954 0.000000 39 H 8.346261 4.693896 2.458676 0.000000 40 H 6.532998 6.343165 4.959135 4.302033 0.000000 41 H 4.108980 4.797100 4.296791 4.958086 2.482185 42 H 2.485605 7.481130 8.871662 10.715898 8.898205 43 H 3.242767 6.967331 8.596855 10.638580 9.472886 41 42 43 41 H 0.000000 42 H 6.538591 0.000000 43 H 7.079580 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637325 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3659229042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000063 0.000048 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000507 -0.000000197 -0.000001023 2 9 0.000000294 0.000002092 -0.000000063 3 9 0.000000559 0.000001117 0.000001088 4 8 -0.000000148 0.000000499 -0.000001070 5 1 -0.000000298 0.000001258 -0.000000855 6 7 0.000000371 0.000002353 0.000000055 7 7 0.000000022 0.000001704 -0.000000614 8 7 0.000000238 0.000001267 -0.000000054 9 7 -0.000000160 -0.000000654 -0.000000072 10 7 -0.000000195 -0.000003519 0.000000737 11 6 0.000000114 0.000002250 -0.000000369 12 6 0.000000274 0.000001550 0.000000328 13 6 0.000000099 0.000000539 -0.000000105 14 6 0.000000053 0.000001018 -0.000000140 15 6 -0.000000036 0.000000690 0.000000282 16 6 0.000000138 0.000001402 -0.000000145 17 6 0.000000261 0.000001619 0.000000203 18 6 0.000000634 0.000001727 0.000000947 19 6 0.000000631 0.000001374 0.000001152 20 6 0.000000553 0.000001115 0.000000881 21 6 0.000000273 0.000000211 -0.000000002 22 6 -0.000000262 -0.000000270 -0.000000300 23 6 -0.000000475 -0.000000658 -0.000001037 24 6 -0.000000370 -0.000001050 -0.000000364 25 6 -0.000000289 -0.000001530 -0.000000255 26 6 -0.000000451 -0.000001866 -0.000000694 27 6 -0.000000543 -0.000002436 -0.000000353 28 6 -0.000000205 -0.000002553 0.000000260 29 6 0.000000014 -0.000002222 0.000000635 30 6 -0.000000050 -0.000001830 0.000000434 31 6 -0.000000243 -0.000003205 0.000000556 32 1 0.000000029 0.000002712 -0.000000766 33 1 0.000000532 0.000001360 0.000000850 34 1 -0.000000079 0.000001284 -0.000000606 35 1 0.000000683 0.000001578 0.000001159 36 1 0.000000173 -0.000000211 0.000000477 37 1 -0.000000698 -0.000000889 -0.000001495 38 1 -0.000000674 -0.000001670 -0.000001106 39 1 -0.000000625 -0.000002599 -0.000000684 40 1 0.000000150 -0.000002479 0.000001188 41 1 0.000000110 -0.000001534 0.000000766 42 1 0.000000250 0.000000383 0.000000493 43 1 -0.000000145 0.000000270 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000048 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 55 DE= -1.68D-11 DEPred=-1.33D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00110 0.00183 0.00278 0.00680 Eigenvalues --- 0.00984 0.01195 0.01498 0.01514 0.01695 Eigenvalues --- 0.01765 0.01831 0.01937 0.01993 0.02063 Eigenvalues --- 0.02092 0.02122 0.02146 0.02163 0.02183 Eigenvalues --- 0.02206 0.02212 0.02214 0.02269 0.02347 Eigenvalues --- 0.02418 0.02504 0.02539 0.02582 0.02718 Eigenvalues --- 0.03057 0.03260 0.04111 0.05144 0.05501 Eigenvalues --- 0.05796 0.05907 0.06669 0.06777 0.07383 Eigenvalues --- 0.08298 0.08454 0.09163 0.09674 0.11960 Eigenvalues --- 0.13039 0.14441 0.15468 0.15697 0.15974 Eigenvalues --- 0.15997 0.16008 0.16023 0.16062 0.16200 Eigenvalues --- 0.16433 0.16730 0.17929 0.19190 0.20076 Eigenvalues --- 0.21978 0.22193 0.22656 0.22951 0.23791 Eigenvalues --- 0.23967 0.24080 0.24402 0.24677 0.24878 Eigenvalues --- 0.25166 0.25869 0.26578 0.27688 0.28353 Eigenvalues --- 0.29796 0.30153 0.31124 0.32490 0.32593 Eigenvalues --- 0.33087 0.33431 0.34348 0.34882 0.34985 Eigenvalues --- 0.35053 0.35270 0.35337 0.35403 0.35437 Eigenvalues --- 0.35470 0.35548 0.35659 0.35929 0.35974 Eigenvalues --- 0.36620 0.36916 0.37632 0.39975 0.42285 Eigenvalues --- 0.42584 0.43795 0.45730 0.45824 0.46385 Eigenvalues --- 0.46816 0.47544 0.48414 0.49328 0.50539 Eigenvalues --- 0.50915 0.51378 0.51850 0.52425 0.53699 Eigenvalues --- 0.54968 0.56579 0.56889 0.58509 0.61715 Eigenvalues --- 0.64683 0.67681 1.29803 Eigenvalue 1 is 4.23D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50558 0.50377 0.47791 0.47611 0.06218 D90 D92 D4 D99 D25 1 0.06081 0.05902 -0.05179 -0.04561 0.03636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.27856475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38059 0.61941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00001 0.00000 0.00001 3.13789 D5 -0.89810 -0.00000 0.00000 -0.00001 -0.00001 -0.89811 D6 1.64379 -0.00000 0.00000 -0.00001 -0.00001 1.64378 D7 2.86327 -0.00000 0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 -0.00000 0.00001 0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00000 0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20837 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 -0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 -0.00000 -0.00000 0.00001 0.00001 -2.96569 D34 0.81831 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48578 0.00000 -0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00001 0.00001 -0.86350 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92051 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 -0.00000 0.00001 0.00001 -2.86868 D48 0.28796 0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00001 2.87682 D51 2.30127 -0.00000 -0.00000 0.00001 0.00001 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00001 0.00001 -0.82525 D53 0.05979 0.00000 0.00000 -0.00001 -0.00001 0.05978 D54 3.06512 0.00000 0.00000 -0.00001 -0.00001 3.06512 D55 -2.48635 -0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20717 -0.00000 0.00000 -0.00001 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11255 0.00000 -0.00000 0.00003 0.00003 -0.11252 D76 3.01607 0.00000 0.00000 0.00003 0.00003 3.01610 D77 1.20737 0.00000 -0.00000 0.00003 0.00003 1.20740 D78 -1.94719 0.00000 0.00000 0.00003 0.00003 -1.94716 D79 -2.72967 -0.00000 -0.00000 0.00003 0.00003 -2.72964 D80 0.39895 0.00000 0.00000 0.00003 0.00003 0.39897 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00001 -0.00000 -0.00001 -3.13995 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11812 -0.00000 -0.00005 0.00000 -0.00005 -3.11817 D86 0.02447 -0.00000 -0.00005 -0.00000 -0.00005 0.02442 D87 0.02606 -0.00000 -0.00006 -0.00000 -0.00006 0.02600 D88 -3.11454 -0.00000 -0.00005 -0.00000 -0.00006 -3.11460 D89 -3.13902 0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00001 -0.00000 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00001 0.00000 -0.00001 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00001 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.378887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662892 5.297839 7.303308 2 9 0 -1.115653 7.886315 3.839864 3 9 0 3.871855 9.625135 3.880095 4 8 0 3.127815 5.625982 4.908672 5 1 0 3.270943 5.387740 3.971060 6 7 0 5.252015 7.466623 0.949480 7 7 0 4.356812 6.058998 2.460675 8 7 0 4.951653 7.099791 3.082302 9 7 0 2.052680 7.546143 8.478878 10 7 0 -0.381776 9.414918 15.449808 11 6 0 4.559835 6.325048 1.182953 12 6 0 5.477005 7.928140 2.168045 13 6 0 4.940475 7.187617 4.534566 14 6 0 3.542877 6.931900 5.064725 15 6 0 2.414141 8.001708 4.925908 16 6 0 1.062399 7.494027 4.595307 17 6 0 0.109790 8.335865 4.151102 18 6 0 0.327119 9.769109 4.247145 19 6 0 1.611746 10.168300 4.193293 20 6 0 2.643292 9.340756 4.360047 21 6 0 3.073881 7.582661 6.296116 22 6 0 2.299761 6.919809 7.366344 23 6 0 1.022821 5.519420 8.877788 24 6 0 1.327076 6.766038 9.352729 25 6 0 0.954272 7.320382 10.668122 26 6 0 0.241012 6.558364 11.603392 27 6 0 -0.105534 7.092114 12.834192 28 6 0 0.262360 8.406726 13.145970 29 6 0 0.975690 9.178378 12.222431 30 6 0 1.316700 8.633836 10.993386 31 6 0 -0.094539 8.965123 14.422063 32 1 0 4.195740 5.673654 0.401742 33 1 0 5.998558 8.836185 2.433832 34 1 0 0.841152 6.442063 4.726860 35 1 0 -0.509960 10.399757 4.541510 36 1 0 3.695267 8.382470 6.686665 37 1 0 0.469867 4.725167 9.357390 38 1 0 -0.047678 5.538363 11.374903 39 1 0 -0.657293 6.498914 13.554536 40 1 0 1.257532 10.195575 12.470272 41 1 0 1.868561 9.222124 10.270209 42 1 0 5.320267 8.165786 4.818329 43 1 0 5.591576 6.411137 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139646 0.000000 3 F 5.943349 5.282078 0.000000 4 O 2.826297 4.925289 4.195806 0.000000 5 H 3.701052 5.049981 4.280757 0.977937 0.000000 6 N 7.612921 7.005545 3.892624 4.855450 4.168495 7 N 5.593537 5.932041 3.868755 2.773198 1.977615 8 N 5.646226 6.164797 2.860035 2.972226 2.558475 9 N 2.566860 5.628010 5.364737 4.193960 5.144248 10 N 9.353955 11.733116 12.328659 11.738348 12.701267 11 C 6.848808 6.458164 4.317229 4.052204 3.211437 12 C 6.916420 6.801460 2.896103 4.281315 3.817224 13 C 4.688256 6.135754 2.740762 2.421652 2.518816 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677949 3.694895 2.419539 2.480665 2.911815 16 C 3.537951 2.338481 3.598082 2.802451 3.115091 17 C 4.645227 1.341892 3.986075 4.126239 4.326285 18 C 5.578232 2.406737 3.566595 5.044503 5.285708 19 C 5.778944 3.573664 2.345466 4.841785 5.065182 20 C 5.095993 4.063946 1.349293 3.786198 4.021391 21 C 2.868055 4.865961 3.262763 2.399272 3.203497 22 C 1.743664 5.003523 4.684464 2.898244 3.849465 23 C 1.713995 5.962881 7.067590 4.494022 5.398831 24 C 2.543326 6.132994 6.678327 4.928695 5.885633 25 C 3.989335 7.157512 7.739605 6.384868 7.345250 26 C 4.701211 7.992269 9.068485 7.349982 8.294777 27 C 6.077618 9.085650 10.119865 8.684351 9.636420 28 C 6.764863 9.421962 10.018454 9.154040 10.116561 29 C 6.303064 8.735593 8.842055 8.410841 9.366016 30 C 4.986522 7.592628 7.623018 7.025032 7.979302 31 C 8.198427 10.685946 11.282773 10.584802 11.547622 32 H 7.361261 6.702793 5.274281 4.631971 3.698246 33 H 7.418200 7.313766 2.690164 4.967032 4.657759 34 H 2.936424 2.588766 4.475949 2.434722 2.754399 35 H 6.195029 2.678911 4.498645 6.013081 6.304042 36 H 3.745096 5.612076 3.074449 3.328887 4.064845 37 H 2.443463 6.553611 8.098393 5.259966 6.107174 38 H 4.422871 7.964312 9.393433 7.204414 8.114975 39 H 6.775226 9.823941 11.130195 9.478397 10.416753 40 H 7.130894 9.243842 8.997290 9.030887 9.970240 41 H 4.923902 7.213824 6.708887 6.577540 7.506560 42 H 5.270354 6.515870 2.260062 3.356429 3.554593 43 H 4.715472 6.955887 3.797528 2.586099 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142174 0.000000 10 N 15.677850 14.227930 13.666034 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592500 13 C 3.609397 2.432173 1.454960 4.901581 12.346244 14 C 4.488021 2.864529 2.437794 3.775503 11.376214 15 C 4.914451 3.691269 3.263634 3.600249 10.980291 16 C 5.553890 4.179608 4.191767 4.008178 11.117358 17 C 6.119514 5.106747 5.110171 4.809171 11.360755 18 C 6.358509 5.761494 5.465202 5.081997 11.230656 19 C 5.574311 5.236765 4.669585 5.043447 11.456476 20 C 4.685059 4.160973 3.461659 4.531470 11.495188 21 C 5.774449 4.321813 3.753371 2.410111 9.954336 22 C 7.084558 5.388696 5.041621 1.300413 8.874604 23 C 9.194333 7.251619 7.177810 2.308104 7.767834 24 C 9.301106 7.561720 7.250325 1.377926 6.863754 25 C 10.627511 8.973882 8.577434 2.459727 5.388565 26 C 11.808511 10.038847 9.751526 3.744387 4.831427 27 C 13.041855 11.339741 10.985198 4.881884 3.509013 28 C 13.211163 11.681262 11.179220 5.072238 2.595965 29 C 12.177705 10.791404 10.181885 4.223540 3.509220 30 C 10.850306 9.416965 8.840330 2.836811 4.832661 31 C 14.571947 13.089495 12.551242 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333263 14.507213 34 H 5.896952 4.200262 4.475869 4.094439 11.194420 35 H 7.396372 6.845256 6.545860 5.496645 10.953415 36 H 6.014777 4.867767 4.026811 2.570907 9.720129 37 H 10.053729 8.028208 8.068579 3.351863 7.735414 38 H 11.853033 9.956609 9.808089 4.102395 5.634195 39 H 13.955065 12.182304 11.894915 5.848328 3.488703 40 H 12.495268 11.265382 10.552932 4.856230 3.489182 41 H 10.070032 8.785532 8.104058 2.460016 5.650614 42 H 3.932109 3.305349 2.070268 4.945776 12.128561 43 H 4.146496 2.796507 2.086466 5.128393 12.452105 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628704 4.122178 2.682957 1.561347 0.000000 16 C 5.024215 5.056560 3.890637 2.586332 1.481298 17 C 5.714560 5.736353 4.980064 3.819936 2.453980 18 C 6.258331 5.850910 5.294314 4.365695 2.817815 19 C 5.702978 4.905117 4.481224 3.868197 2.423774 20 C 4.781376 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881245 2.615900 2.671950 23 C 8.507055 8.406089 6.082308 4.783851 4.869793 24 C 8.797183 8.378071 6.037307 4.829520 4.722852 25 C 10.196038 9.647579 7.316280 6.184646 5.963929 26 C 11.282385 10.877393 8.511711 7.334576 7.168998 27 C 12.573998 12.067741 9.713657 8.584940 8.349676 28 C 12.880817 12.162911 9.875590 8.845531 8.506681 29 C 11.952308 11.086732 8.876144 7.929053 7.529472 30 C 10.587399 9.782269 7.545837 6.557551 6.198246 31 C 14.279608 13.501051 11.237148 10.243269 9.869073 32 H 1.080357 3.137542 4.463961 4.873687 5.390918 33 H 3.152845 1.080373 2.872350 4.071642 4.444642 34 H 5.138246 5.499735 4.171005 2.766480 2.224051 35 H 7.320244 6.898259 6.326542 5.359596 3.801153 36 H 5.938965 4.878415 2.758577 2.181299 2.210550 37 H 9.279486 9.328298 7.022081 5.721890 5.844138 38 H 11.212666 10.999972 8.625075 7.392724 7.329267 39 H 13.427759 13.012473 10.638101 9.481866 9.281450 40 H 12.381023 11.361386 9.251341 8.409310 7.941550 41 H 9.910309 8.963276 6.817146 5.928366 5.508959 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901897 3.166359 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650409 22 C 3.088598 4.139924 4.662534 4.592854 3.875154 23 C 4.715960 5.577415 6.323505 6.625965 6.135024 24 C 4.820071 5.568040 6.007107 6.186776 5.769616 25 C 6.076259 6.649504 6.900618 7.103965 6.835679 26 C 7.117822 7.662464 8.026871 8.355843 8.122727 27 C 8.330956 8.774357 9.005046 9.331511 9.188230 28 C 8.636372 8.996441 9.002742 9.223579 9.150612 29 C 7.811375 8.161248 8.023390 8.114898 8.038927 30 C 6.503787 6.954299 6.912299 6.977312 6.801527 31 C 10.003387 10.292247 10.215338 10.439672 10.434605 32 H 5.542343 6.151427 6.821004 6.422984 5.614794 33 H 5.553290 6.154423 6.026912 4.910636 3.901628 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383884 3.707715 2.727291 37 H 5.540316 6.346041 7.181666 7.589432 7.141489 38 H 7.142815 7.748168 8.297265 8.704339 8.420672 39 H 9.176893 9.611835 9.914170 10.307560 10.173915 40 H 8.327755 8.601419 8.286576 8.284599 8.272049 41 H 5.986712 6.428234 6.241196 6.155494 5.961903 42 H 4.316299 5.255776 5.275264 4.260734 2.959184 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019858 2.507618 1.401478 27 C 7.286683 5.975993 4.404507 3.778794 2.422221 28 C 7.450116 6.306028 5.208859 4.267804 2.792600 29 C 6.486134 5.516872 4.957503 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622714 5.705708 4.230514 32 H 6.296548 7.324843 9.051771 9.462700 10.891160 33 H 5.004228 6.456258 8.791101 8.601127 9.774764 34 H 2.957805 3.053303 4.256111 4.662590 6.006899 35 H 4.884525 5.290015 6.705999 6.302892 7.011555 36 H 1.085515 2.132786 4.487766 3.915237 4.949049 37 H 4.931284 3.482704 1.080099 2.213591 2.947508 38 H 6.302171 4.846381 2.716967 2.736114 2.163107 39 H 8.232911 6.871320 5.064993 4.654488 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045259 2.677187 2.147297 42 H 2.751389 4.143465 6.476921 6.202069 7.348245 43 H 3.088172 4.117981 6.093899 6.143298 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231734 13.614569 12.742861 11.368134 33 H 11.064296 12.184794 12.158878 11.007406 9.758417 34 H 6.903650 8.188261 8.664659 7.980546 6.655777 35 H 8.074060 8.937149 8.865968 7.918048 6.934109 36 H 6.279605 7.341880 7.314920 6.218865 4.926318 37 H 2.908180 4.245195 5.286802 5.319343 4.321031 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626687 9.738899 9.746286 8.644156 7.374209 43 H 8.543101 9.755017 9.981936 9.051256 7.732923 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061724 5.527238 6.130957 0.000000 35 H 9.992801 7.849671 7.017682 4.186072 0.000000 36 H 8.633567 6.862100 4.857736 3.968877 5.133719 37 H 6.629230 9.746044 9.767422 4.952513 7.506912 38 H 4.585855 11.765847 11.286069 6.767804 8.398935 39 H 2.674226 14.043823 13.169406 8.954129 9.822063 40 H 2.674246 13.218556 11.182817 8.615256 8.125945 41 H 4.599750 10.742161 8.866489 6.285938 6.313650 42 H 11.053993 5.194374 2.568139 4.800214 6.249704 43 H 11.343267 4.809710 3.514597 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639138 2.235957 0.000000 39 H 8.346269 4.693901 2.458676 0.000000 40 H 6.532994 6.343170 4.959135 4.302032 0.000000 41 H 4.108973 4.797104 4.296791 4.958086 2.482184 42 H 2.485610 7.481130 8.871688 10.715923 8.898207 43 H 3.242774 6.967331 8.596903 10.638628 9.472899 41 42 43 41 H 0.000000 42 H 6.538587 0.000000 43 H 7.079582 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669549866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000071 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2285 1634. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000391 -0.000000006 -0.000001235 2 9 0.000000120 0.000002018 -0.000000084 3 9 0.000000534 0.000001067 0.000001095 4 8 -0.000000337 0.000001001 -0.000000681 5 1 -0.000000179 0.000001137 -0.000001083 6 7 0.000000339 0.000002133 0.000000191 7 7 -0.000000023 0.000001699 -0.000000516 8 7 0.000000027 0.000001326 -0.000000212 9 7 -0.000000114 -0.000000754 0.000000096 10 7 -0.000000187 -0.000003639 0.000000630 11 6 0.000000068 0.000002270 -0.000000500 12 6 0.000000479 0.000001650 0.000000563 13 6 0.000000058 0.000000662 0.000000071 14 6 -0.000000053 0.000000212 -0.000000370 15 6 0.000000415 0.000001107 0.000000109 16 6 0.000000086 0.000001206 -0.000000077 17 6 0.000000512 0.000001832 0.000000270 18 6 0.000000484 0.000001385 0.000000886 19 6 0.000000706 0.000001498 0.000001202 20 6 0.000000535 0.000001121 0.000000817 21 6 -0.000000258 -0.000000002 0.000000221 22 6 -0.000000015 -0.000000221 -0.000000353 23 6 -0.000000580 -0.000000745 -0.000001031 24 6 -0.000000210 -0.000000924 -0.000000556 25 6 -0.000000292 -0.000001515 -0.000000113 26 6 -0.000000476 -0.000001894 -0.000000618 27 6 -0.000000416 -0.000002298 -0.000000352 28 6 -0.000000262 -0.000002775 0.000000163 29 6 -0.000000064 -0.000002295 0.000000689 30 6 -0.000000090 -0.000001855 0.000000384 31 6 -0.000000205 -0.000002954 0.000000660 32 1 0.000000069 0.000002696 -0.000000808 33 1 0.000000486 0.000001436 0.000000804 34 1 -0.000000078 0.000001293 -0.000000649 35 1 0.000000692 0.000001706 0.000001176 36 1 0.000000164 -0.000000152 0.000000443 37 1 -0.000000724 -0.000000763 -0.000001396 38 1 -0.000000651 -0.000001749 -0.000001145 39 1 -0.000000630 -0.000002633 -0.000000709 40 1 0.000000147 -0.000002448 0.000001181 41 1 0.000000114 -0.000001529 0.000000737 42 1 0.000000223 0.000000416 0.000000453 43 1 -0.000000023 0.000000282 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000057 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 56 DE= 1.41D-11 DEPred=-2.38D-11 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00105 0.00156 0.00279 0.00718 Eigenvalues --- 0.00987 0.01220 0.01519 0.01530 0.01712 Eigenvalues --- 0.01770 0.01831 0.01950 0.02002 0.02062 Eigenvalues --- 0.02089 0.02120 0.02144 0.02148 0.02164 Eigenvalues --- 0.02184 0.02207 0.02213 0.02270 0.02336 Eigenvalues --- 0.02435 0.02502 0.02541 0.02602 0.02752 Eigenvalues --- 0.03060 0.03277 0.04060 0.05225 0.05457 Eigenvalues --- 0.05818 0.05906 0.06672 0.06800 0.07381 Eigenvalues --- 0.08384 0.08473 0.09181 0.10001 0.12178 Eigenvalues --- 0.13047 0.14847 0.15529 0.15639 0.15972 Eigenvalues --- 0.16000 0.16001 0.16017 0.16057 0.16222 Eigenvalues --- 0.16549 0.16742 0.17912 0.19417 0.20259 Eigenvalues --- 0.21954 0.22157 0.22706 0.22912 0.23778 Eigenvalues --- 0.23876 0.24088 0.24419 0.24686 0.24966 Eigenvalues --- 0.25333 0.25889 0.26758 0.27986 0.28396 Eigenvalues --- 0.29806 0.30157 0.31156 0.32488 0.32644 Eigenvalues --- 0.33025 0.33494 0.34355 0.34864 0.34988 Eigenvalues --- 0.35052 0.35261 0.35328 0.35400 0.35437 Eigenvalues --- 0.35466 0.35545 0.35650 0.35937 0.35973 Eigenvalues --- 0.36497 0.36976 0.38199 0.40007 0.42319 Eigenvalues --- 0.42610 0.43659 0.45797 0.45844 0.46306 Eigenvalues --- 0.46798 0.47589 0.48354 0.49296 0.50343 Eigenvalues --- 0.50719 0.51344 0.51930 0.52431 0.53735 Eigenvalues --- 0.55020 0.56267 0.56849 0.58490 0.61204 Eigenvalues --- 0.64620 0.67856 1.29873 Eigenvalue 1 is 7.47D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50552 0.50405 0.47620 0.47473 0.06046 D92 D83 D4 D99 D19 1 0.05899 0.05501 -0.04592 -0.04534 0.04249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.42644526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49684 0.50316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00001 -0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00001 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00000 0.00000 -2.98107 D22 1.22519 0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 0.00000 0.00000 0.15227 D25 -1.92466 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 -0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00001 0.00000 2.30128 D52 -0.82525 0.00000 -0.00001 0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 0.00001 -0.00001 -0.00000 0.05977 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00001 -0.00000 1.22669 D58 -2.05116 0.00000 0.00001 -0.00001 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00002 -0.00000 -0.00002 -0.11254 D76 3.01610 -0.00000 -0.00002 -0.00000 -0.00002 3.01608 D77 1.20740 -0.00000 -0.00002 -0.00000 -0.00002 1.20739 D78 -1.94716 -0.00000 -0.00002 -0.00000 -0.00002 -1.94718 D79 -2.72964 0.00000 -0.00001 -0.00000 -0.00002 -2.72966 D80 0.39897 -0.00000 -0.00001 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11817 0.00000 0.00003 0.00000 0.00003 -3.11814 D86 0.02442 0.00000 0.00003 0.00000 0.00003 0.02445 D87 0.02600 0.00000 0.00003 0.00000 0.00003 0.02603 D88 -3.11460 0.00000 0.00003 0.00000 0.00003 -3.11457 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.006840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662857 5.297855 7.303296 2 9 0 -1.115652 7.886317 3.839835 3 9 0 3.871856 9.625136 3.880093 4 8 0 3.127806 5.625985 4.908674 5 1 0 3.270942 5.387740 3.971065 6 7 0 5.252035 7.466612 0.949490 7 7 0 4.356818 6.058994 2.460684 8 7 0 4.951656 7.099789 3.082311 9 7 0 2.052675 7.546147 8.478879 10 7 0 -0.381750 9.414903 15.449826 11 6 0 4.559851 6.325039 1.182963 12 6 0 5.477016 7.928133 2.168056 13 6 0 4.940470 7.187618 4.534575 14 6 0 3.542869 6.931902 5.064726 15 6 0 2.414135 8.001711 4.925900 16 6 0 1.062395 7.494030 4.595292 17 6 0 0.109789 8.335868 4.151079 18 6 0 0.327119 9.769112 4.247120 19 6 0 1.611746 10.168303 4.193276 20 6 0 2.643290 9.340758 4.360038 21 6 0 3.073867 7.582667 6.296113 22 6 0 2.299744 6.919818 7.366341 23 6 0 1.022794 5.519433 8.877780 24 6 0 1.327065 6.766044 9.352727 25 6 0 0.954271 7.320382 10.668125 26 6 0 0.241035 6.558354 11.603405 27 6 0 -0.105505 7.092101 12.834209 28 6 0 0.262374 8.406717 13.145981 29 6 0 0.975682 9.178380 12.222434 30 6 0 1.316686 8.633842 10.993385 31 6 0 -0.094517 8.965111 14.422078 32 1 0 4.195760 5.673643 0.401751 33 1 0 5.998568 8.836179 2.433843 34 1 0 0.841146 6.442067 4.726845 35 1 0 -0.509962 10.399761 4.541478 36 1 0 3.695252 8.382477 6.686663 37 1 0 0.469831 4.725185 9.357378 38 1 0 -0.047641 5.538349 11.374920 39 1 0 -0.657246 6.498893 13.554559 40 1 0 1.257513 10.195580 12.470270 41 1 0 1.868530 9.222137 10.270201 42 1 0 5.320260 8.165788 4.818337 43 1 0 5.591570 6.411140 4.945001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139632 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049981 4.280759 0.977937 0.000000 6 N 7.612920 7.005546 3.892628 4.855450 4.168495 7 N 5.593536 5.932039 3.868756 2.773198 1.977615 8 N 5.646226 6.164795 2.860035 2.972226 2.558475 9 N 2.566861 5.628032 5.364741 4.193959 5.144248 10 N 9.353954 11.733162 12.328669 11.738346 12.701266 11 C 6.848807 6.458164 4.317231 4.052204 3.211437 12 C 6.916420 6.801460 2.896106 4.281316 3.817224 13 C 4.688259 6.135753 2.740761 2.421652 2.518815 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911816 16 C 3.537941 2.338481 3.598082 2.802450 3.115092 17 C 4.645214 1.341892 3.986075 4.126238 4.326286 18 C 5.578220 2.406737 3.566595 5.044502 5.285709 19 C 5.778936 3.573664 2.345466 4.841785 5.065184 20 C 5.095987 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865961 3.262762 2.399271 3.203498 22 C 1.743664 5.003528 4.684464 2.898243 3.849466 23 C 1.713995 5.962884 7.067589 4.494021 5.398830 24 C 2.543326 6.133015 6.678330 4.928692 5.885633 25 C 3.989335 7.157543 7.739611 6.384866 7.345250 26 C 4.701210 7.992315 9.068492 7.349978 8.294775 27 C 6.077616 9.085700 10.119874 8.684347 9.636418 28 C 6.764862 9.422003 10.018462 9.154037 10.116561 29 C 6.303063 8.735621 8.842062 8.410840 9.366016 30 C 4.986522 7.592650 7.623023 7.025031 7.979303 31 C 8.198426 10.685990 11.282783 10.584799 11.547622 32 H 7.361259 6.702794 5.274284 4.631971 3.698247 33 H 7.418200 7.313766 2.690166 4.967032 4.657760 34 H 2.936414 2.588765 4.475949 2.434721 2.754399 35 H 6.195017 2.678911 4.498645 6.013080 6.304043 36 H 3.745097 5.612076 3.074447 3.328886 4.064844 37 H 2.443464 6.553609 8.098391 5.259966 6.107174 38 H 4.422869 7.964366 9.393440 7.204407 8.114971 39 H 6.775225 9.823999 11.130205 9.478392 10.416751 40 H 7.130894 9.243865 8.997296 9.030887 9.970242 41 H 4.923902 7.213831 6.708889 6.577541 7.506562 42 H 5.270356 6.515867 2.260059 3.356429 3.554592 43 H 4.715479 6.955887 3.797527 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142172 0.000000 10 N 15.677854 14.227929 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901576 12.346236 14 C 4.488021 2.864528 2.437793 3.775502 11.376213 15 C 4.914452 3.691268 3.263633 3.600257 10.980305 16 C 5.553891 4.179606 4.191765 4.008194 11.117383 17 C 6.119515 5.106745 5.110170 4.809191 11.360793 18 C 6.358512 5.761493 5.465200 5.082017 11.230698 19 C 5.574314 5.236765 4.669585 5.043462 11.456508 20 C 4.685062 4.160973 3.461659 4.531480 11.495206 21 C 5.774449 4.321813 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561719 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577431 2.459727 5.388565 26 C 11.808512 10.038844 9.751520 3.744387 4.831427 27 C 13.041857 11.339738 10.985192 4.881884 3.509014 28 C 13.211166 11.681261 11.179216 5.072238 2.595965 29 C 12.177709 10.791405 10.181883 4.223541 3.509220 30 C 10.850310 9.416965 8.840329 2.836811 4.832661 31 C 14.571950 13.089494 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167721 33 H 2.153213 3.226270 2.128752 7.333261 14.507212 34 H 5.896952 4.200259 4.475866 4.094454 11.194443 35 H 7.396374 6.845254 6.545858 5.496667 10.953468 36 H 6.014776 4.867765 4.026809 2.570904 9.720127 37 H 10.053729 8.028207 8.068579 3.351863 7.735410 38 H 11.853032 9.956603 9.808080 4.102394 5.634195 39 H 13.955066 12.182300 11.894908 5.848328 3.488703 40 H 12.495273 11.265383 10.552933 4.856231 3.489182 41 H 10.070036 8.785534 8.104060 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128552 43 H 4.146494 2.796508 2.086466 5.128384 12.452088 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628705 4.122179 2.682956 1.561347 0.000000 16 C 5.024215 5.056561 3.890636 2.586331 1.481298 17 C 5.714560 5.736354 4.980063 3.819936 2.453980 18 C 6.258332 5.850911 5.294313 4.365695 2.817815 19 C 5.702980 4.905119 4.481224 3.868197 2.423775 20 C 4.781378 3.851012 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671952 23 C 8.507055 8.406089 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037302 4.829518 4.722859 25 C 10.196040 9.647578 7.316273 6.184645 5.963939 26 C 11.282385 10.877390 8.511700 7.334573 7.169011 27 C 12.573999 12.067738 9.713646 8.584937 8.349690 28 C 12.880819 12.162910 9.875582 8.845530 8.506694 29 C 11.952311 11.086733 8.876140 7.929053 7.529482 30 C 10.587402 9.782270 7.545834 6.557552 6.198254 31 C 14.279611 13.501050 11.237139 10.243268 9.869086 32 H 1.080357 3.137543 4.463961 4.873687 5.390920 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138245 5.499735 4.171004 2.766479 2.224052 35 H 7.320245 6.898260 6.326541 5.359597 3.801153 36 H 5.938964 4.878414 2.758576 2.181299 2.210550 37 H 9.279486 9.328298 7.022082 5.721890 5.844137 38 H 11.212665 10.999967 8.625061 7.392720 7.329281 39 H 13.427760 13.012470 10.638087 9.481863 9.281466 40 H 12.381027 11.361389 9.251339 8.409312 7.941559 41 H 9.910312 8.963279 6.817147 5.928368 5.508963 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901896 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064915 3.639400 2.650409 22 C 3.088602 4.139929 4.662538 4.592857 3.875156 23 C 4.715962 5.577417 6.323507 6.625966 6.135024 24 C 4.820083 5.568057 6.007123 6.186788 5.769623 25 C 6.076277 6.649530 6.900645 7.103985 6.835691 26 C 7.117848 7.662502 8.026910 8.355872 8.122744 27 C 8.330983 8.774397 9.005089 9.331543 9.188248 28 C 8.636395 8.996475 9.002779 9.223607 9.150628 29 C 7.811392 8.161272 8.023417 8.114919 8.038940 30 C 6.503801 6.954318 6.912320 6.977328 6.801537 31 C 10.003411 10.292283 10.215378 10.439703 10.434622 32 H 5.542344 6.151428 6.821006 6.422987 5.614796 33 H 5.553290 6.154423 6.026912 4.910637 3.901629 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383885 3.707715 2.727290 37 H 5.540315 6.346039 7.181664 7.589430 7.141488 38 H 7.142844 7.748211 8.297309 8.704370 8.420689 39 H 9.176924 9.611881 9.914218 10.307596 10.173936 40 H 8.327768 8.601438 8.286598 8.284616 8.272060 41 H 5.986718 6.428242 6.241204 6.155500 5.961908 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324844 9.051771 9.462702 10.891164 33 H 5.004228 6.456258 8.791100 8.601125 9.774762 34 H 2.957806 3.053308 4.256114 4.662603 6.006917 35 H 4.884526 5.290020 6.706002 6.302912 7.011588 36 H 1.085515 2.132785 4.487766 3.915234 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202063 7.348237 43 H 3.088173 4.117980 6.093899 6.143290 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231739 13.614574 12.742866 11.368138 33 H 11.064291 12.184791 12.158876 11.007406 9.758418 34 H 6.903675 8.188287 8.664680 7.980561 6.655790 35 H 8.074108 8.937203 8.866014 7.918081 6.934134 36 H 6.279601 7.341876 7.314918 6.218865 4.926319 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738887 9.746277 8.644151 7.374205 43 H 8.543081 9.754997 9.981920 9.051247 7.732916 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061747 5.527237 6.130956 0.000000 35 H 9.992851 7.849672 7.017683 4.186072 0.000000 36 H 8.633566 6.862099 4.857735 3.968878 5.133720 37 H 6.629227 9.746044 9.767423 4.952514 7.506911 38 H 4.585855 11.765849 11.286062 6.767832 8.398989 39 H 2.674226 14.043827 13.169400 8.954158 9.822124 40 H 2.674246 13.218562 11.182819 8.615269 8.125972 41 H 4.599750 10.742165 8.866492 6.285944 6.313659 42 H 11.053984 5.194374 2.568139 4.800213 6.249702 43 H 11.343251 4.809710 3.514595 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.532995 6.343167 4.959135 4.302032 0.000000 41 H 4.108976 4.797101 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871673 10.715909 8.898205 43 H 3.242773 6.967333 8.596879 10.638604 9.472894 41 42 43 41 H 0.000000 42 H 6.538588 0.000000 43 H 7.079582 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276404 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665333205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000034 0.000021 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3125 2943. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000442 -0.000000093 -0.000001046 2 9 0.000000323 0.000002102 -0.000000038 3 9 0.000000589 0.000001094 0.000001061 4 8 -0.000000265 0.000000751 -0.000000851 5 1 -0.000000239 0.000001181 -0.000000995 6 7 0.000000314 0.000002265 0.000000108 7 7 0.000000054 0.000001750 -0.000000552 8 7 0.000000153 0.000001257 -0.000000093 9 7 -0.000000141 -0.000000621 -0.000000041 10 7 -0.000000218 -0.000003543 0.000000726 11 6 0.000000082 0.000002233 -0.000000453 12 6 0.000000355 0.000001590 0.000000452 13 6 0.000000113 0.000000590 -0.000000075 14 6 -0.000000025 0.000000599 -0.000000223 15 6 0.000000330 0.000000891 0.000000218 16 6 0.000000089 0.000001292 -0.000000136 17 6 0.000000181 0.000001728 0.000000184 18 6 0.000000650 0.000001642 0.000000935 19 6 0.000000626 0.000001302 0.000001225 20 6 0.000000444 0.000001223 0.000000822 21 6 0.000000035 0.000000147 0.000000063 22 6 -0.000000139 -0.000000295 -0.000000352 23 6 -0.000000482 -0.000000758 -0.000001082 24 6 -0.000000351 -0.000001103 -0.000000481 25 6 -0.000000269 -0.000001539 -0.000000203 26 6 -0.000000567 -0.000001887 -0.000000531 27 6 -0.000000451 -0.000002203 -0.000000334 28 6 -0.000000280 -0.000002582 0.000000352 29 6 -0.000000096 -0.000002380 0.000000811 30 6 -0.000000019 -0.000001702 0.000000490 31 6 -0.000000122 -0.000003248 0.000000258 32 1 0.000000034 0.000002704 -0.000000793 33 1 0.000000530 0.000001404 0.000000827 34 1 -0.000000080 0.000001237 -0.000000626 35 1 0.000000689 0.000001619 0.000001173 36 1 0.000000174 -0.000000179 0.000000477 37 1 -0.000000679 -0.000000823 -0.000001467 38 1 -0.000000687 -0.000001700 -0.000001134 39 1 -0.000000637 -0.000002608 -0.000000741 40 1 0.000000165 -0.000002487 0.000001163 41 1 0.000000129 -0.000001546 0.000000751 42 1 0.000000241 0.000000402 0.000000482 43 1 -0.000000111 0.000000293 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000048 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 57 DE= 5.00D-12 DEPred=-1.01D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00112 0.00209 0.00279 0.00679 Eigenvalues --- 0.01149 0.01231 0.01458 0.01512 0.01614 Eigenvalues --- 0.01774 0.01826 0.01927 0.01992 0.02061 Eigenvalues --- 0.02090 0.02121 0.02147 0.02163 0.02183 Eigenvalues --- 0.02206 0.02213 0.02235 0.02273 0.02355 Eigenvalues --- 0.02410 0.02502 0.02536 0.02567 0.02704 Eigenvalues --- 0.03075 0.03253 0.03925 0.05143 0.05587 Eigenvalues --- 0.05831 0.05924 0.06695 0.06872 0.07407 Eigenvalues --- 0.08259 0.08414 0.09109 0.10103 0.12352 Eigenvalues --- 0.13087 0.13943 0.15494 0.15774 0.15975 Eigenvalues --- 0.15998 0.16004 0.16019 0.16055 0.16201 Eigenvalues --- 0.16442 0.16745 0.17965 0.19335 0.20091 Eigenvalues --- 0.21924 0.22103 0.22671 0.22963 0.23690 Eigenvalues --- 0.23887 0.24046 0.24422 0.24644 0.24760 Eigenvalues --- 0.25074 0.25820 0.26613 0.27596 0.28387 Eigenvalues --- 0.29666 0.30046 0.31088 0.32294 0.32662 Eigenvalues --- 0.32951 0.33508 0.34332 0.34838 0.34985 Eigenvalues --- 0.35050 0.35241 0.35322 0.35399 0.35437 Eigenvalues --- 0.35476 0.35552 0.35658 0.35928 0.35977 Eigenvalues --- 0.36505 0.36758 0.37701 0.39948 0.42330 Eigenvalues --- 0.42599 0.43791 0.45547 0.45817 0.46389 Eigenvalues --- 0.46662 0.47474 0.48475 0.49315 0.49683 Eigenvalues --- 0.50777 0.51301 0.51865 0.52392 0.53963 Eigenvalues --- 0.54960 0.56503 0.56893 0.58520 0.61542 Eigenvalues --- 0.64675 0.67749 1.29709 Eigenvalue 1 is 2.68D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50014 0.49728 0.47225 0.46940 0.06346 D25 D24 D90 D23 D92 1 0.06321 0.06233 0.06032 0.05898 0.05748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.98455473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33308 0.66692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00000 0.00000 -2.98107 D22 1.22519 0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00001 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39752 -0.00000 -0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28797 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 -0.00000 0.00000 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 -0.00002 -0.00001 -0.11255 D76 3.01608 0.00000 0.00001 -0.00002 -0.00001 3.01607 D77 1.20739 -0.00000 0.00001 -0.00002 -0.00001 1.20738 D78 -1.94718 0.00000 0.00001 -0.00002 -0.00001 -1.94719 D79 -2.72966 -0.00000 0.00001 -0.00002 -0.00001 -2.72967 D80 0.39896 0.00000 0.00001 -0.00002 -0.00001 0.39895 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11814 -0.00000 -0.00002 -0.00000 -0.00002 -3.11816 D86 0.02445 -0.00000 -0.00002 -0.00000 -0.00002 0.02443 D87 0.02603 -0.00000 -0.00002 0.00000 -0.00002 0.02601 D88 -3.11457 -0.00000 -0.00002 0.00000 -0.00002 -3.11458 D89 -3.13902 0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.445417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662851 5.297862 7.303292 2 9 0 -1.115655 7.886304 3.839826 3 9 0 3.871846 9.625138 3.880081 4 8 0 3.127809 5.625989 4.908679 5 1 0 3.270950 5.387739 3.971071 6 7 0 5.252041 7.466606 0.949494 7 7 0 4.356827 6.058991 2.460691 8 7 0 4.951658 7.099791 3.082315 9 7 0 2.052673 7.546152 8.478879 10 7 0 -0.381740 9.414894 15.449834 11 6 0 4.559861 6.325031 1.182969 12 6 0 5.477017 7.928134 2.168058 13 6 0 4.940469 7.187628 4.534578 14 6 0 3.542868 6.931907 5.064727 15 6 0 2.414130 8.001712 4.925894 16 6 0 1.062392 7.494025 4.595285 17 6 0 0.109784 8.335860 4.151071 18 6 0 0.327108 9.769104 4.247112 19 6 0 1.611734 10.168298 4.193266 20 6 0 2.643282 9.340758 4.360029 21 6 0 3.073860 7.582675 6.296111 22 6 0 2.299740 6.919824 7.366339 23 6 0 1.022790 5.519439 8.877778 24 6 0 1.327064 6.766048 9.352727 25 6 0 0.954273 7.320384 10.668127 26 6 0 0.241018 6.558361 11.603397 27 6 0 -0.105519 7.092106 12.834203 28 6 0 0.262382 8.406713 13.145986 29 6 0 0.975708 9.178370 12.222449 30 6 0 1.316709 8.633835 10.993397 31 6 0 -0.094508 8.965105 14.422084 32 1 0 4.195776 5.673630 0.401759 33 1 0 5.998563 8.836184 2.433841 34 1 0 0.841148 6.442061 4.726837 35 1 0 -0.509974 10.399752 4.541469 36 1 0 3.695241 8.382488 6.686659 37 1 0 0.469827 4.725190 9.357376 38 1 0 -0.047677 5.538363 11.374903 39 1 0 -0.657276 6.498902 13.554545 40 1 0 1.257556 10.195563 12.470294 41 1 0 1.868568 9.222125 10.270221 42 1 0 5.320252 8.165801 4.818336 43 1 0 5.591572 6.411155 4.945010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139623 0.000000 3 F 5.943344 5.282077 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701048 5.049986 4.280759 0.977937 0.000000 6 N 7.612916 7.005549 3.892626 4.855449 4.168493 7 N 5.593532 5.932044 3.868756 2.773197 1.977613 8 N 5.646224 6.164797 2.860035 2.972225 2.558474 9 N 2.566861 5.628039 5.364747 4.193957 5.144248 10 N 9.353954 11.733180 12.328681 11.738343 12.701265 11 C 6.848802 6.458169 4.317230 4.052203 3.211435 12 C 6.916417 6.801462 2.896104 4.281315 3.817223 13 C 4.688258 6.135753 2.740762 2.421653 2.518815 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677940 3.694895 2.419540 2.480664 2.911817 16 C 3.537935 2.338481 3.598081 2.802450 3.115094 17 C 4.645207 1.341893 3.986074 4.126239 4.326290 18 C 5.578212 2.406737 3.566596 5.044502 5.285713 19 C 5.778929 3.573664 2.345466 4.841784 5.065186 20 C 5.095984 4.063946 1.349293 3.786198 4.021394 21 C 2.868053 4.865960 3.262765 2.399271 3.203498 22 C 1.743664 5.003529 4.684467 2.898241 3.849465 23 C 1.713995 5.962882 7.067591 4.494018 5.398828 24 C 2.543326 6.133020 6.678335 4.928690 5.885631 25 C 3.989334 7.157553 7.739618 6.384863 7.345248 26 C 4.701209 7.992311 9.068497 7.349975 8.294772 27 C 6.077616 9.085700 10.119880 8.684344 9.636416 28 C 6.764861 9.422019 10.018473 9.154034 10.116559 29 C 6.303063 8.735651 8.842076 8.410837 9.366016 30 C 4.986522 7.592680 7.623036 7.025028 7.979302 31 C 8.198426 10.686007 11.282794 10.584796 11.547621 32 H 7.361254 6.702800 5.274283 4.631970 3.698245 33 H 7.418198 7.313766 2.690164 4.967031 4.657759 34 H 2.936411 2.588765 4.475947 2.434720 2.754400 35 H 6.195007 2.678913 4.498645 6.013079 6.304047 36 H 3.745098 5.612074 3.074450 3.328886 4.064844 37 H 2.443465 6.553606 8.098393 5.259963 6.107171 38 H 4.422868 7.964345 9.393441 7.204404 8.114968 39 H 6.775224 9.823990 11.130209 9.478389 10.416748 40 H 7.130894 9.243906 8.997314 9.030885 9.970242 41 H 4.923903 7.213874 6.708906 6.577538 7.506562 42 H 5.270357 6.515866 2.260059 3.356429 3.554592 43 H 4.715481 6.955890 3.797528 2.586104 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181316 6.613574 6.142170 0.000000 10 N 15.677856 14.227928 13.666029 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411363 12 C 1.322316 2.198671 1.340903 7.190168 14.592501 13 C 3.609396 2.432173 1.454960 4.901573 12.346232 14 C 4.488020 2.864527 2.437793 3.775502 11.376213 15 C 4.914452 3.691268 3.263632 3.600262 10.980313 16 C 5.553891 4.179607 4.191765 4.008201 11.117396 17 C 6.119518 5.106749 5.110171 4.809197 11.360808 18 C 6.358517 5.761498 5.465203 5.082022 11.230713 19 C 5.574319 5.236769 4.669587 5.043467 11.456521 20 C 4.685063 4.160975 3.461660 4.531485 11.495218 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084557 5.388694 5.041619 1.300413 8.874604 23 C 9.194330 7.251614 7.177806 2.308104 7.767831 24 C 9.301105 7.561716 7.250319 1.377926 6.863753 25 C 10.627513 8.973878 8.577429 2.459728 5.388564 26 C 11.808510 10.038841 9.751518 3.744387 4.831427 27 C 13.041856 11.339735 10.985191 4.881884 3.509013 28 C 13.211167 11.681259 11.179215 5.072238 2.595965 29 C 12.177712 10.791404 10.181881 4.223541 3.509220 30 C 10.850312 9.416964 8.840326 2.836811 4.832661 31 C 14.571952 13.089492 12.551237 6.476535 1.158051 32 H 2.151853 2.100867 3.129005 8.563825 16.167723 33 H 2.153213 3.226270 2.128753 7.333261 14.507213 34 H 5.896948 4.200257 4.475864 4.094464 11.194456 35 H 7.396380 6.845260 6.545861 5.496670 10.953484 36 H 6.014776 4.867765 4.026809 2.570903 9.720127 37 H 10.053726 8.028203 8.068576 3.351863 7.735408 38 H 11.853028 9.956599 9.808079 4.102394 5.634195 39 H 13.955064 12.182297 11.894907 5.848328 3.488703 40 H 12.495277 11.265383 10.552930 4.856231 3.489182 41 H 10.070039 8.785533 8.104056 2.460017 5.650614 42 H 3.932108 3.305348 2.070267 4.945767 12.128549 43 H 4.146494 2.796508 2.086466 5.128378 12.452078 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622719 1.516489 0.000000 15 C 4.628705 4.122178 2.682955 1.561347 0.000000 16 C 5.024215 5.056560 3.890635 2.586331 1.481298 17 C 5.714564 5.736355 4.980063 3.819936 2.453980 18 C 6.258339 5.850914 5.294313 4.365694 2.817815 19 C 5.702985 4.905121 4.481224 3.868197 2.423774 20 C 4.781380 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596784 1.469617 1.577444 22 C 6.610294 6.175266 3.881242 2.615899 2.671954 23 C 8.507051 8.406086 6.082305 4.783849 4.869793 24 C 8.797182 8.378068 6.037299 4.829517 4.722862 25 C 10.196039 9.647577 7.316270 6.184644 5.963944 26 C 11.282383 10.877389 8.511699 7.334572 7.169011 27 C 12.573998 12.067738 9.713644 8.584937 8.349692 28 C 12.880820 12.162910 9.875577 8.845530 8.506701 29 C 11.952313 11.086733 8.876133 7.929053 7.529495 30 C 10.587403 9.782270 7.545826 6.557551 6.198267 31 C 14.279612 13.501051 11.237135 10.243268 9.869094 32 H 1.080357 3.137543 4.463961 4.873686 5.390920 33 H 3.152845 1.080373 2.872350 4.071642 4.444640 34 H 5.138242 5.499732 4.171003 2.766480 2.224052 35 H 7.320253 6.898263 6.326540 5.359596 3.801153 36 H 5.938964 4.878414 2.758575 2.181299 2.210549 37 H 9.279482 9.328295 7.022080 5.721889 5.844137 38 H 11.212661 10.999965 8.625063 7.392719 7.329276 39 H 13.427757 13.012469 10.638087 9.481862 9.281465 40 H 12.381031 11.361389 9.251330 8.409311 7.941575 41 H 9.910315 8.963278 6.817136 5.928367 5.508981 42 H 4.145181 2.665528 1.087004 2.177682 2.912738 43 H 3.901896 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064913 3.639398 2.650409 22 C 3.088604 4.139929 4.662537 4.592856 3.875157 23 C 4.715962 5.577415 6.323503 6.625964 6.135025 24 C 4.820089 5.568061 6.007126 6.186791 5.769627 25 C 6.076286 6.649539 6.900653 7.103992 6.835698 26 C 7.117848 7.662499 8.026906 8.355869 8.122745 27 C 8.330986 8.774398 9.005088 9.331544 9.188251 28 C 8.636406 8.996489 9.002792 9.223618 9.150638 29 C 7.811412 8.161298 8.023444 8.114941 8.038956 30 C 6.503821 6.954343 6.912345 6.977349 6.801552 31 C 10.003423 10.292298 10.215392 10.439715 10.434633 32 H 5.542345 6.151433 6.821014 6.422993 5.614799 33 H 5.553288 6.154423 6.026913 4.910638 3.901628 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477801 4.391683 4.383881 3.707711 2.727289 37 H 5.540315 6.346036 7.181660 7.589427 7.141488 38 H 7.142834 7.748195 8.297291 8.704358 8.420684 39 H 9.176921 9.611874 9.914210 10.307591 10.173935 40 H 8.327795 8.601474 8.286636 8.284647 8.272081 41 H 5.986747 6.428280 6.241244 6.155533 5.961931 42 H 4.316296 5.255772 5.275260 4.260729 2.959179 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019856 2.507618 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450117 6.306028 5.208856 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324843 9.051768 9.462701 10.891164 33 H 5.004228 6.456257 8.791099 8.601124 9.774762 34 H 2.957808 3.053313 4.256117 4.662611 6.006927 35 H 4.884522 5.290016 6.705997 6.302913 7.011595 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716964 2.736114 2.163107 39 H 8.232910 6.871318 5.064991 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143461 6.476919 6.202061 7.348235 43 H 3.088172 4.117978 6.093897 6.143285 7.421948 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912159 13.231737 13.614575 12.742870 11.368141 33 H 11.064292 12.184791 12.158876 11.007406 9.758417 34 H 6.903677 8.188291 8.664693 7.980582 6.655810 35 H 8.074100 8.937199 8.866028 7.918110 6.934162 36 H 6.279603 7.341877 7.314918 6.218863 4.926316 37 H 2.908175 4.245190 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626676 9.738888 9.746274 8.644145 7.374198 43 H 8.543080 9.754994 9.981911 9.051232 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061760 5.527234 6.130953 0.000000 35 H 9.992866 7.849682 7.017684 4.186073 0.000000 36 H 8.633565 6.862099 4.857735 3.968880 5.133714 37 H 6.629226 9.746040 9.767421 4.952516 7.506905 38 H 4.585855 11.765843 11.286063 6.767825 8.398966 39 H 2.674227 14.043823 13.169401 8.954158 9.822111 40 H 2.674245 13.218568 11.182819 8.615294 8.126014 41 H 4.599750 10.742171 8.866490 6.285972 6.313704 42 H 11.053981 5.194373 2.568138 4.800212 6.249698 43 H 11.343241 4.809711 3.514595 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639135 2.235951 0.000000 39 H 8.346266 4.693895 2.458676 0.000000 40 H 6.532992 6.343166 4.959135 4.302032 0.000000 41 H 4.108971 4.797101 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871677 10.715911 8.898196 43 H 3.242772 6.967332 8.596884 10.638604 9.472874 41 42 43 41 H 0.000000 42 H 6.538577 0.000000 43 H 7.079561 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664782474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000006 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3422 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2604 615. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000546 -0.000000181 -0.000001047 2 9 0.000000386 0.000002184 -0.000000062 3 9 0.000000644 0.000001206 0.000001051 4 8 -0.000000110 0.000000587 -0.000001040 5 1 -0.000000287 0.000001258 -0.000000867 6 7 0.000000414 0.000002406 0.000000149 7 7 -0.000000050 0.000001646 -0.000000712 8 7 0.000000286 0.000001333 0.000000155 9 7 -0.000000058 -0.000000768 -0.000000136 10 7 -0.000000188 -0.000003475 0.000000815 11 6 0.000000203 0.000002271 -0.000000373 12 6 0.000000236 0.000001537 -0.000000054 13 6 0.000000171 0.000000551 -0.000000094 14 6 -0.000000176 0.000000724 -0.000000006 15 6 0.000000123 0.000000879 0.000000173 16 6 0.000000170 0.000001404 -0.000000114 17 6 0.000000097 0.000001349 0.000000237 18 6 0.000000675 0.000001880 0.000000946 19 6 0.000000770 0.000001400 0.000001181 20 6 0.000000281 0.000000953 0.000000913 21 6 0.000000316 0.000000248 -0.000000125 22 6 -0.000000288 -0.000000200 -0.000000234 23 6 -0.000000427 -0.000000747 -0.000001098 24 6 -0.000000435 -0.000000982 -0.000000326 25 6 -0.000000309 -0.000001629 -0.000000272 26 6 -0.000000496 -0.000001849 -0.000000636 27 6 -0.000000514 -0.000002527 -0.000000396 28 6 -0.000000213 -0.000002411 0.000000390 29 6 0.000000046 -0.000002254 0.000000573 30 6 -0.000000035 -0.000001649 0.000000523 31 6 -0.000000240 -0.000003333 0.000000357 32 1 0.000000033 0.000002705 -0.000000734 33 1 0.000000535 0.000001317 0.000000879 34 1 -0.000000069 0.000001325 -0.000000608 35 1 0.000000610 0.000001567 0.000001141 36 1 0.000000157 -0.000000234 0.000000529 37 1 -0.000000689 -0.000000882 -0.000001497 38 1 -0.000000662 -0.000001639 -0.000001060 39 1 -0.000000609 -0.000002604 -0.000000660 40 1 0.000000123 -0.000002473 0.000001186 41 1 0.000000055 -0.000001557 0.000000777 42 1 0.000000234 0.000000372 0.000000506 43 1 -0.000000168 0.000000293 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000062 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 58 DE= -1.05D-11 DEPred=-8.45D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00057 0.00125 0.00306 0.00653 Eigenvalues --- 0.01067 0.01186 0.01509 0.01511 0.01722 Eigenvalues --- 0.01771 0.01829 0.01955 0.02004 0.02063 Eigenvalues --- 0.02091 0.02122 0.02146 0.02164 0.02183 Eigenvalues --- 0.02207 0.02210 0.02224 0.02274 0.02341 Eigenvalues --- 0.02435 0.02504 0.02537 0.02584 0.02731 Eigenvalues --- 0.03070 0.03274 0.04099 0.05269 0.05402 Eigenvalues --- 0.05816 0.05921 0.06689 0.06812 0.07396 Eigenvalues --- 0.08370 0.08451 0.09141 0.10049 0.11354 Eigenvalues --- 0.12996 0.14656 0.15427 0.15730 0.15973 Eigenvalues --- 0.15990 0.16002 0.16014 0.16050 0.16159 Eigenvalues --- 0.16594 0.16765 0.17899 0.19198 0.20205 Eigenvalues --- 0.21959 0.22234 0.22679 0.22944 0.23679 Eigenvalues --- 0.23846 0.24043 0.24387 0.24699 0.24893 Eigenvalues --- 0.25090 0.25862 0.26644 0.27907 0.28472 Eigenvalues --- 0.29625 0.30258 0.31144 0.32294 0.32603 Eigenvalues --- 0.33056 0.33496 0.34275 0.34733 0.34986 Eigenvalues --- 0.35059 0.35264 0.35328 0.35395 0.35439 Eigenvalues --- 0.35481 0.35553 0.35655 0.35930 0.35979 Eigenvalues --- 0.36498 0.37071 0.37650 0.40028 0.42335 Eigenvalues --- 0.42621 0.43770 0.45455 0.45822 0.46336 Eigenvalues --- 0.46763 0.47432 0.48315 0.49242 0.50033 Eigenvalues --- 0.50737 0.51303 0.51914 0.52414 0.53944 Eigenvalues --- 0.55011 0.56549 0.57163 0.58571 0.61467 Eigenvalues --- 0.64687 0.68117 1.29840 Eigenvalue 1 is 3.55D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50718 0.50327 0.47583 0.47192 0.06204 D83 D92 D4 D99 D57 1 0.06066 0.05815 -0.05029 -0.04430 0.04278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.06184791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79920 0.20080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22519 -0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00001 -0.00000 2.30127 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00001 0.00001 0.05979 D54 3.06512 0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48635 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00001 0.00001 1.22670 D58 -2.05115 0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55907 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43676 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74809 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11255 0.00000 0.00000 0.00004 0.00004 -0.11251 D76 3.01607 0.00000 0.00000 0.00004 0.00004 3.01611 D77 1.20738 0.00000 0.00000 0.00003 0.00003 1.20741 D78 -1.94719 0.00000 0.00000 0.00003 0.00003 -1.94716 D79 -2.72967 0.00000 0.00000 0.00003 0.00003 -2.72964 D80 0.39895 0.00000 0.00000 0.00003 0.00003 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11816 0.00000 0.00000 -0.00000 0.00000 -3.11816 D86 0.02443 0.00000 0.00000 -0.00000 0.00000 0.02443 D87 0.02601 0.00000 0.00000 -0.00000 0.00000 0.02601 D88 -3.11458 0.00000 0.00000 -0.00000 0.00000 -3.11458 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.861881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662907 5.297832 7.303311 2 9 0 -1.115656 7.886333 3.839897 3 9 0 3.871857 9.625131 3.880085 4 8 0 3.127815 5.625980 4.908668 5 1 0 3.270937 5.387740 3.971055 6 7 0 5.252010 7.466619 0.949472 7 7 0 4.356803 6.058998 2.460667 8 7 0 4.951652 7.099787 3.082294 9 7 0 2.052687 7.546140 8.478877 10 7 0 -0.381806 9.414928 15.449791 11 6 0 4.559825 6.325048 1.182946 12 6 0 5.477005 7.928133 2.168037 13 6 0 4.940478 7.187612 4.534558 14 6 0 3.542880 6.931896 5.064722 15 6 0 2.414147 8.001707 4.925911 16 6 0 1.062401 7.494032 4.595318 17 6 0 0.109791 8.335877 4.151128 18 6 0 0.327127 9.769119 4.247178 19 6 0 1.611755 10.168304 4.193315 20 6 0 2.643300 9.340756 4.360053 21 6 0 3.073891 7.582656 6.296117 22 6 0 2.299771 6.919804 7.366345 23 6 0 1.022834 5.519414 8.877790 24 6 0 1.327083 6.766034 9.352729 25 6 0 0.954273 7.320380 10.668119 26 6 0 0.241024 6.558358 11.603394 27 6 0 -0.105530 7.092111 12.834190 28 6 0 0.262346 8.406730 13.145960 29 6 0 0.975666 9.178386 12.222417 30 6 0 1.316684 8.633842 10.993375 31 6 0 -0.094561 8.965131 14.422049 32 1 0 4.195724 5.673657 0.401735 33 1 0 5.998564 8.836175 2.433824 34 1 0 0.841152 6.442068 4.726866 35 1 0 -0.509947 10.399769 4.541556 36 1 0 3.695281 8.382462 6.686665 37 1 0 0.469880 4.725161 9.357392 38 1 0 -0.047651 5.538352 11.374911 39 1 0 -0.657280 6.498908 13.554538 40 1 0 1.257494 10.195588 12.470251 41 1 0 1.868537 9.222132 10.270195 42 1 0 5.320271 8.165780 4.818320 43 1 0 5.591579 6.411131 4.944978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943353 5.282075 0.000000 4 O 2.826296 4.925293 4.195807 0.000000 5 H 3.701051 5.049987 4.280754 0.977937 0.000000 6 N 7.612922 7.005562 3.892620 4.855450 4.168495 7 N 5.593536 5.932052 3.868749 2.773197 1.977615 8 N 5.646225 6.164807 2.860033 2.972226 2.558476 9 N 2.566860 5.627990 5.364744 4.193961 5.144248 10 N 9.353955 11.733063 12.328664 11.738349 12.701266 11 C 6.848808 6.458180 4.317222 4.052204 3.211437 12 C 6.916420 6.801474 2.896102 4.281316 3.817225 13 C 4.688254 6.135758 2.740764 2.421652 2.518817 14 C 3.348992 4.910510 2.960592 1.379148 1.911669 15 C 3.677952 3.694895 2.419540 2.480665 2.911814 16 C 3.537955 2.338481 3.598081 2.802453 3.115093 17 C 4.645228 1.341892 3.986073 4.126242 4.326290 18 C 5.578232 2.406737 3.566595 5.044505 5.285712 19 C 5.778943 3.573663 2.345466 4.841784 5.065183 20 C 5.095996 4.063946 1.349293 3.786198 4.021390 21 C 2.868055 4.865958 3.262769 2.399272 3.203498 22 C 1.743664 5.003515 4.684470 2.898244 3.849465 23 C 1.713995 5.962869 7.067595 4.494022 5.398830 24 C 2.543326 6.132973 6.678333 4.928695 5.885633 25 C 3.989335 7.157480 7.739611 6.384869 7.345250 26 C 4.701211 7.992245 9.068492 7.349982 8.294776 27 C 6.077618 9.085618 10.119872 8.684352 9.636420 28 C 6.764863 9.421917 10.018459 9.154041 10.116561 29 C 6.303064 8.735541 8.842059 8.410842 9.366016 30 C 4.986522 7.592582 7.623022 7.025033 7.979302 31 C 8.198427 10.685896 11.282778 10.584803 11.547622 32 H 7.361261 6.702809 5.274273 4.631970 3.698246 33 H 7.418201 7.313780 2.690168 4.967033 4.657760 34 H 2.936430 2.588766 4.475947 2.434724 2.754399 35 H 6.195026 2.678912 4.498645 6.013081 6.304045 36 H 3.745095 5.612071 3.074459 3.328887 4.064845 37 H 2.443464 6.553601 8.098398 5.259965 6.107173 38 H 4.422871 7.964300 9.393441 7.204413 8.114974 39 H 6.775226 9.823914 11.130202 9.478397 10.416752 40 H 7.130894 9.243782 8.997293 9.030889 9.970240 41 H 4.923902 7.213771 6.708890 6.577542 7.506561 42 H 5.270353 6.515870 2.260065 3.356429 3.554593 43 H 4.715468 6.955892 3.797530 2.586101 2.716843 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613576 6.142177 0.000000 10 N 15.677853 14.227931 13.666039 7.616611 0.000000 11 C 1.355292 1.320823 2.088367 7.810725 15.411358 12 C 1.322316 2.198671 1.340903 7.190172 14.592506 13 C 3.609397 2.432174 1.454960 4.901584 12.346253 14 C 4.488022 2.864528 2.437795 3.775504 11.376215 15 C 4.914454 3.691267 3.263634 3.600245 10.980282 16 C 5.553898 4.179610 4.191771 4.008168 11.117336 17 C 6.119529 5.106755 5.110180 4.809152 11.360714 18 C 6.358526 5.761503 5.465210 5.081976 11.230609 19 C 5.574324 5.236770 4.669591 5.043432 11.456444 20 C 4.685064 4.160973 3.461661 4.531466 11.495176 21 C 5.774451 4.321813 3.753372 2.410111 9.954337 22 C 7.084560 5.388696 5.041622 1.300413 8.874604 23 C 9.194334 7.251618 7.177810 2.308104 7.767833 24 C 9.301107 7.561720 7.250326 1.377926 6.863754 25 C 10.627513 8.973882 8.577437 2.459727 5.388565 26 C 11.808513 10.038846 9.751527 3.744388 4.831427 27 C 13.041857 11.339741 10.985200 4.881884 3.509013 28 C 13.211165 11.681263 11.179224 5.072238 2.595965 29 C 12.177708 10.791406 10.181890 4.223541 3.509220 30 C 10.850309 9.416966 8.840335 2.836811 4.832661 31 C 14.571949 13.089496 12.551247 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167712 33 H 2.153213 3.226270 2.128752 7.333268 14.507222 34 H 5.896956 4.200262 4.475871 4.094432 11.194402 35 H 7.396390 6.845264 6.545868 5.496616 10.953352 36 H 6.014779 4.867767 4.026812 2.570909 9.720134 37 H 10.053730 8.028206 8.068579 3.351863 7.735413 38 H 11.853034 9.956607 9.808088 4.102395 5.634195 39 H 13.955066 12.182303 11.894917 5.848329 3.488703 40 H 12.495271 11.265383 10.552939 4.856231 3.489182 41 H 10.070035 8.785534 8.104064 2.460016 5.650614 42 H 3.932108 3.305349 2.070268 4.945780 12.128571 43 H 4.146496 2.796510 2.086467 5.128396 12.452118 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628705 4.122182 2.682956 1.561346 0.000000 16 C 5.024220 5.056567 3.890638 2.586332 1.481298 17 C 5.714572 5.736366 4.980067 3.819937 2.453980 18 C 6.258345 5.850924 5.294316 4.365694 2.817815 19 C 5.702987 4.905128 4.481224 3.868195 2.423773 20 C 4.781378 3.851016 3.153333 2.666160 1.471652 21 C 5.471206 4.789087 2.596785 1.469617 1.577444 22 C 6.610296 6.175269 3.881246 2.615901 2.671949 23 C 8.507055 8.406091 6.082309 4.783851 4.869792 24 C 8.797183 8.378074 6.037310 4.829520 4.722849 25 C 10.196038 9.647583 7.316284 6.184647 5.963924 26 C 11.282385 10.877396 8.511713 7.334577 7.168995 27 C 12.573998 12.067745 9.713661 8.584941 8.349672 28 C 12.880817 12.162916 9.875596 8.845533 8.506674 29 C 11.952308 11.086738 8.876153 7.929055 7.529462 30 C 10.587399 9.782274 7.545845 6.557553 6.198237 31 C 14.279608 13.501056 11.237155 10.243270 9.869064 32 H 1.080357 3.137542 4.463961 4.873687 5.390919 33 H 3.152845 1.080373 2.872350 4.071645 4.444646 34 H 5.138248 5.499740 4.171006 2.766480 2.224052 35 H 7.320260 6.898273 6.326542 5.359595 3.801152 36 H 5.938966 4.878418 2.758577 2.181300 2.210550 37 H 9.279486 9.328299 7.022082 5.721890 5.844138 38 H 11.212666 10.999973 8.625075 7.392724 7.329268 39 H 13.427759 13.012476 10.638103 9.481867 9.281448 40 H 12.381023 11.361393 9.251352 8.409313 7.941538 41 H 9.910309 8.963283 6.817156 5.928369 5.508947 42 H 4.145181 2.665529 1.087004 2.177683 2.912739 43 H 3.901899 3.166358 1.093298 2.117239 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733514 2.358155 1.332937 0.000000 21 C 2.635652 3.735534 4.064909 3.639394 2.650409 22 C 3.088594 4.139915 4.662524 4.592846 3.875153 23 C 4.715956 5.577405 6.323494 6.625957 6.135024 24 C 4.820061 5.568021 6.007086 6.186762 5.769613 25 C 6.076245 6.649478 6.900588 7.103945 6.835673 26 C 7.117813 7.662445 8.026849 8.355829 8.122725 27 C 8.330943 8.774332 9.005018 9.331492 9.188225 28 C 8.636352 8.996405 9.002701 9.223551 9.150602 29 C 7.811351 8.161206 8.023342 8.114864 8.038914 30 C 6.503765 6.954260 6.912254 6.977281 6.801515 31 C 10.003365 10.292208 10.215293 10.439642 10.434593 32 H 5.542348 6.151440 6.821019 6.422993 5.614795 33 H 5.553298 6.154436 6.026927 4.910649 3.901636 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383877 3.707709 2.727291 37 H 5.540313 6.346032 7.181656 7.589425 7.141489 38 H 7.142813 7.748160 8.297254 8.704332 8.420673 39 H 9.176883 9.611814 9.914146 10.307544 10.173912 40 H 8.327727 8.601370 8.286519 8.284559 8.272032 41 H 5.986686 6.428189 6.241143 6.155456 5.961888 42 H 4.316299 5.255776 5.275262 4.260731 2.959181 43 H 4.669946 5.863860 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450117 6.306029 5.208858 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324843 9.051770 9.462699 10.891159 33 H 5.004231 6.456262 8.791104 8.601132 9.774770 34 H 2.957805 3.053302 4.256110 4.662583 6.006888 35 H 4.884517 5.290000 6.705983 6.302864 7.011515 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931284 3.482704 1.080099 2.213591 2.947508 38 H 6.302171 4.846380 2.716967 2.736114 2.163107 39 H 8.232911 6.871320 5.064993 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677188 2.147297 42 H 2.751388 4.143465 6.476922 6.202072 7.348250 43 H 3.088171 4.117981 6.093899 6.143301 7.421973 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722521 32 H 11.912158 13.231733 13.614567 12.742858 11.368132 33 H 11.064300 12.184800 12.158885 11.007415 9.758426 34 H 6.903644 8.188252 8.664644 7.980527 6.655759 35 H 8.074029 8.937110 8.865913 7.917983 6.934050 36 H 6.279607 7.341882 7.314924 6.218870 4.926324 37 H 2.908180 4.245195 5.286801 5.319343 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626690 9.738904 9.746294 8.644166 7.374218 43 H 8.543104 9.755023 9.981946 9.051270 7.732935 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061708 5.527239 6.130962 0.000000 35 H 9.992741 7.849688 7.017697 4.186073 0.000000 36 H 8.633571 6.862101 4.857740 3.968878 5.133708 37 H 6.629230 9.746043 9.767425 4.952513 7.506898 38 H 4.585855 11.765846 11.286071 6.767804 8.398919 39 H 2.674226 14.043821 13.169410 8.954122 9.822029 40 H 2.674246 13.218553 11.182827 8.615234 8.125869 41 H 4.599750 10.742159 8.866499 6.285918 6.313581 42 H 11.054002 5.194374 2.568139 4.800214 6.249699 43 H 11.343279 4.809713 3.514594 4.755533 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235956 0.000000 39 H 8.346271 4.693900 2.458676 0.000000 40 H 6.533000 6.343170 4.959135 4.302032 0.000000 41 H 4.108980 4.797103 4.296791 4.958086 2.482184 42 H 2.485610 7.481131 8.871688 10.715926 8.898220 43 H 3.242772 6.967331 8.596901 10.638631 9.472917 41 42 43 41 H 0.000000 42 H 6.538599 0.000000 43 H 7.079598 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276415 0.0637327 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673251451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000029 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2061 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000412 0.000000014 -0.000001256 2 9 0.000000075 0.000001962 -0.000000095 3 9 0.000000604 0.000001138 0.000001071 4 8 -0.000000287 0.000001055 -0.000000787 5 1 -0.000000163 0.000001099 -0.000001024 6 7 0.000000447 0.000002176 0.000000016 7 7 0.000000036 0.000001763 -0.000000485 8 7 -0.000000040 0.000001275 -0.000000246 9 7 -0.000000074 -0.000000777 0.000000012 10 7 -0.000000129 -0.000003671 0.000000595 11 6 -0.000000003 0.000002127 -0.000000340 12 6 0.000000427 0.000001668 0.000000758 13 6 0.000000006 0.000000696 -0.000000015 14 6 0.000000005 0.000000222 -0.000000296 15 6 0.000000197 0.000001047 0.000000125 16 6 0.000000083 0.000001289 -0.000000077 17 6 0.000000712 0.000001997 0.000000261 18 6 0.000000292 0.000001071 0.000000921 19 6 0.000000497 0.000002031 0.000001005 20 6 0.000000717 0.000000733 0.000001069 21 6 -0.000000203 -0.000000088 0.000000204 22 6 -0.000000043 -0.000000180 -0.000000337 23 6 -0.000000609 -0.000000721 -0.000001069 24 6 -0.000000178 -0.000000918 -0.000000488 25 6 -0.000000305 -0.000001491 -0.000000097 26 6 -0.000000454 -0.000001882 -0.000000719 27 6 -0.000000470 -0.000002345 -0.000000341 28 6 -0.000000202 -0.000002862 0.000000015 29 6 0.000000000 -0.000002213 0.000000667 30 6 -0.000000092 -0.000001964 0.000000329 31 6 -0.000000323 -0.000002841 0.000000951 32 1 0.000000082 0.000002691 -0.000000834 33 1 0.000000486 0.000001481 0.000000807 34 1 -0.000000072 0.000001347 -0.000000643 35 1 0.000000781 0.000001669 0.000001129 36 1 0.000000154 -0.000000157 0.000000433 37 1 -0.000000731 -0.000000769 -0.000001402 38 1 -0.000000672 -0.000001731 -0.000001146 39 1 -0.000000647 -0.000002616 -0.000000698 40 1 0.000000175 -0.000002460 0.000001212 41 1 0.000000142 -0.000001525 0.000000733 42 1 0.000000225 0.000000383 0.000000453 43 1 -0.000000034 0.000000273 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000099 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 59 DE= 1.00D-11 DEPred=-7.86D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00122 0.00159 0.00189 0.00750 Eigenvalues --- 0.00947 0.01223 0.01479 0.01527 0.01708 Eigenvalues --- 0.01787 0.01838 0.01938 0.01998 0.02063 Eigenvalues --- 0.02093 0.02123 0.02144 0.02155 0.02170 Eigenvalues --- 0.02184 0.02207 0.02215 0.02271 0.02342 Eigenvalues --- 0.02439 0.02502 0.02542 0.02558 0.02775 Eigenvalues --- 0.03109 0.03302 0.04033 0.05189 0.05489 Eigenvalues --- 0.05850 0.05926 0.06679 0.06816 0.07386 Eigenvalues --- 0.08154 0.08416 0.09176 0.09775 0.12119 Eigenvalues --- 0.13049 0.14462 0.15426 0.15728 0.15973 Eigenvalues --- 0.15979 0.16001 0.16014 0.16064 0.16181 Eigenvalues --- 0.16538 0.16710 0.17943 0.19469 0.20206 Eigenvalues --- 0.21957 0.22114 0.22740 0.22936 0.23810 Eigenvalues --- 0.23895 0.24036 0.24396 0.24707 0.24941 Eigenvalues --- 0.25185 0.25857 0.26723 0.27960 0.28430 Eigenvalues --- 0.29399 0.30272 0.31105 0.32487 0.32696 Eigenvalues --- 0.33083 0.33545 0.34304 0.34796 0.34991 Eigenvalues --- 0.35058 0.35243 0.35321 0.35390 0.35440 Eigenvalues --- 0.35481 0.35554 0.35651 0.35940 0.35980 Eigenvalues --- 0.36446 0.37002 0.38174 0.40087 0.42357 Eigenvalues --- 0.42647 0.43931 0.45415 0.45819 0.46419 Eigenvalues --- 0.46768 0.47553 0.48560 0.49399 0.50185 Eigenvalues --- 0.50740 0.51657 0.51759 0.52460 0.53487 Eigenvalues --- 0.54955 0.56357 0.56820 0.58516 0.61224 Eigenvalues --- 0.64645 0.67958 1.29804 Eigenvalue 1 is 2.77D-05 Eigenvector: D88 D87 D86 D85 D83 1 -0.50390 -0.50089 -0.47552 -0.47251 -0.06383 D90 D92 D25 D4 D24 1 -0.06102 -0.05802 -0.05369 0.05296 -0.05263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.53482720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28172 0.71828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89812 0.00000 0.00001 -0.00000 0.00000 -0.89812 D6 1.64378 -0.00000 0.00001 -0.00001 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00001 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00001 0.00000 0.00038 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00001 1.22519 D23 2.30569 -0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 0.00000 0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 0.00000 0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13971 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00001 0.00000 0.81833 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55996 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 0.00000 0.00001 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00001 0.00000 0.00001 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00001 3.06511 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00001 -0.00002 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00001 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 0.00000 -0.00000 -0.00000 -0.00001 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00001 0.00001 2.65755 D73 2.74809 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00003 -0.00002 -0.00005 -0.11255 D76 3.01611 -0.00000 -0.00003 -0.00002 -0.00004 3.01606 D77 1.20741 -0.00000 -0.00002 -0.00002 -0.00004 1.20737 D78 -1.94716 -0.00000 -0.00002 -0.00002 -0.00004 -1.94720 D79 -2.72964 -0.00000 -0.00002 -0.00002 -0.00004 -2.72967 D80 0.39898 -0.00000 -0.00002 -0.00002 -0.00004 0.39894 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D85 -3.11816 0.00000 -0.00000 0.00001 0.00001 -3.11815 D86 0.02443 -0.00000 -0.00000 0.00001 0.00001 0.02444 D87 0.02601 -0.00000 -0.00000 0.00001 0.00001 0.02602 D88 -3.11458 -0.00000 -0.00000 0.00000 0.00000 -3.11458 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.709395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662828 5.297866 7.303288 2 9 0 -1.115649 7.886293 3.839791 3 9 0 3.871848 9.625139 3.880096 4 8 0 3.127810 5.625987 4.908681 5 1 0 3.270949 5.387740 3.971072 6 7 0 5.252045 7.466618 0.949501 7 7 0 4.356835 6.058994 2.460694 8 7 0 4.951664 7.099794 3.082323 9 7 0 2.052662 7.546152 8.478878 10 7 0 -0.381701 9.414888 15.449851 11 6 0 4.559870 6.325039 1.182973 12 6 0 5.477019 7.928142 2.168067 13 6 0 4.940469 7.187627 4.534586 14 6 0 3.542865 6.931907 5.064730 15 6 0 2.414125 8.001709 4.925892 16 6 0 1.062391 7.494019 4.595273 17 6 0 0.109786 8.335851 4.151048 18 6 0 0.327106 9.769096 4.247086 19 6 0 1.611732 10.168295 4.193255 20 6 0 2.643279 9.340755 4.360029 21 6 0 3.073852 7.582674 6.296111 22 6 0 2.299726 6.919825 7.366337 23 6 0 1.022769 5.519444 8.877774 24 6 0 1.327049 6.766052 9.352725 25 6 0 0.954266 7.320386 10.668127 26 6 0 0.241017 6.558363 11.603402 27 6 0 -0.105509 7.092105 12.834211 28 6 0 0.262396 8.406712 13.145995 29 6 0 0.975715 9.178370 12.222452 30 6 0 1.316705 8.633837 10.993397 31 6 0 -0.094481 8.965101 14.422098 32 1 0 4.195787 5.673639 0.401762 33 1 0 5.998564 8.836191 2.433855 34 1 0 0.841147 6.442056 4.726826 35 1 0 -0.509982 10.399742 4.541430 36 1 0 3.695229 8.382488 6.686662 37 1 0 0.469802 4.725197 9.357371 38 1 0 -0.047678 5.538365 11.374909 39 1 0 -0.657258 6.498901 13.554559 40 1 0 1.257566 10.195563 12.470297 41 1 0 1.868558 9.222127 10.270217 42 1 0 5.320253 8.165799 4.818348 43 1 0 5.591569 6.411152 4.945019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139620 0.000000 3 F 5.943341 5.282077 0.000000 4 O 2.826301 4.925288 4.195807 0.000000 5 H 3.701053 5.049975 4.280760 0.977937 0.000000 6 N 7.612921 7.005529 3.892626 4.855451 4.168497 7 N 5.593542 5.932033 3.868760 2.773200 1.977618 8 N 5.646232 6.164790 2.860037 2.972227 2.558477 9 N 2.566860 5.628056 5.364738 4.193958 5.144247 10 N 9.353954 11.733234 12.328671 11.738344 12.701265 11 C 6.848809 6.458151 4.317233 4.052205 3.211439 12 C 6.916422 6.801448 2.896104 4.281316 3.817226 13 C 4.688266 6.135751 2.740761 2.421652 2.518816 14 C 3.348995 4.910508 2.960589 1.379148 1.911669 15 C 3.677938 3.694894 2.419539 2.480665 2.911814 16 C 3.537931 2.338481 3.598082 2.802450 3.115087 17 C 4.645203 1.341892 3.986074 4.126238 4.326280 18 C 5.578210 2.406737 3.566595 5.044503 5.285705 19 C 5.778926 3.573665 2.345466 4.841786 5.065182 20 C 5.095980 4.063945 1.349293 3.786198 4.021391 21 C 2.868055 4.865964 3.262758 2.399271 3.203497 22 C 1.743664 5.003536 4.684460 2.898243 3.849465 23 C 1.713995 5.962891 7.067586 4.494024 5.398832 24 C 2.543326 6.133038 6.678327 4.928693 5.885633 25 C 3.989335 7.157581 7.739609 6.384866 7.345250 26 C 4.701210 7.992345 9.068489 7.349978 8.294775 27 C 6.077616 9.085742 10.119872 8.684347 9.636419 28 C 6.764862 9.422063 10.018462 9.154036 10.116560 29 C 6.303063 8.735689 8.842064 8.410837 9.366015 30 C 4.986522 7.592710 7.623024 7.025029 7.979302 31 C 8.198426 10.686057 11.282784 10.584797 11.547621 32 H 7.361260 6.702779 5.274286 4.631972 3.698249 33 H 7.418202 7.313754 2.690162 4.967032 4.657761 34 H 2.936407 2.588765 4.475949 2.434721 2.754394 35 H 6.195006 2.678909 4.498645 6.013081 6.304039 36 H 3.745100 5.612079 3.074441 3.328886 4.064844 37 H 2.443464 6.553614 8.098388 5.259969 6.107176 38 H 4.422868 7.964378 9.393435 7.204409 8.114972 39 H 6.775225 9.824036 11.130202 9.478393 10.416751 40 H 7.130894 9.243944 8.997300 9.030884 9.970240 41 H 4.923902 7.213898 6.708892 6.577538 7.506560 42 H 5.270363 6.515868 2.260059 3.356428 3.554593 43 H 4.715490 6.955885 3.797527 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613576 6.142170 0.000000 10 N 15.677851 14.227929 13.666024 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411362 12 C 1.322316 2.198671 1.340903 7.190165 14.592491 13 C 3.609397 2.432173 1.454960 4.901572 12.346222 14 C 4.488020 2.864529 2.437794 3.775501 11.376210 15 C 4.914447 3.691268 3.263633 3.600264 10.980321 16 C 5.553882 4.179604 4.191763 4.008209 11.117419 17 C 6.119501 5.106741 5.110166 4.809210 11.360847 18 C 6.358498 5.761490 5.465198 5.082035 11.230753 19 C 5.574305 5.236765 4.669584 5.043472 11.456542 20 C 4.685056 4.160974 3.461659 4.531484 11.495223 21 C 5.774447 4.321814 3.753371 2.410110 9.954336 22 C 7.084557 5.388697 5.041621 1.300413 8.874604 23 C 9.194334 7.251622 7.177812 2.308104 7.767832 24 C 9.301105 7.561721 7.250322 1.377926 6.863753 25 C 10.627511 8.973882 8.577429 2.459727 5.388565 26 C 11.808510 10.038846 9.751519 3.744387 4.831427 27 C 13.041855 11.339740 10.985190 4.881884 3.509014 28 C 13.211163 11.681261 11.179211 5.072238 2.595965 29 C 12.177705 10.791404 10.181877 4.223541 3.509220 30 C 10.850306 9.416965 8.840323 2.836811 4.832661 31 C 14.571947 13.089494 12.551233 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167725 33 H 2.153213 3.226270 2.128752 7.333256 14.507199 34 H 5.896943 4.200257 4.475864 4.094471 11.194479 35 H 7.396359 6.845251 6.545856 5.496691 10.953540 36 H 6.014774 4.867767 4.026810 2.570899 9.720118 37 H 10.053731 8.028212 8.068583 3.351863 7.735411 38 H 11.853031 9.956607 9.808082 4.102394 5.634196 39 H 13.955064 12.182302 11.894907 5.848328 3.488703 40 H 12.495269 11.265381 10.552924 4.856231 3.489182 41 H 10.070031 8.785532 8.104052 2.460016 5.650614 42 H 3.932109 3.305349 2.070268 4.945765 12.128535 43 H 4.146497 2.796507 2.086466 5.128377 12.452064 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628701 4.122175 2.682957 1.561348 0.000000 16 C 5.024208 5.056553 3.890635 2.586332 1.481297 17 C 5.714550 5.736343 4.980062 3.819936 2.453979 18 C 6.258323 5.850901 5.294313 4.365695 2.817816 19 C 5.702975 4.905111 4.481225 3.868198 2.423775 20 C 4.781375 3.851007 3.153333 2.666160 1.471651 21 C 5.471204 4.789083 2.596786 1.469616 1.577444 22 C 6.610295 6.175265 3.881244 2.615900 2.671953 23 C 8.507057 8.406089 6.082310 4.783852 4.869793 24 C 8.797185 8.378067 6.037300 4.829518 4.722863 25 C 10.196041 9.647574 7.316268 6.184644 5.963947 26 C 11.282387 10.877387 8.511696 7.334573 7.169016 27 C 12.574001 12.067734 9.713640 8.584936 8.349698 28 C 12.880820 12.162903 9.875571 8.845528 8.506707 29 C 11.952311 11.086725 8.876126 7.929050 7.529499 30 C 10.587402 9.782263 7.545822 6.557549 6.198269 31 C 14.279612 13.501043 11.237127 10.243265 9.869101 32 H 1.080357 3.137542 4.463961 4.873687 5.390916 33 H 3.152845 1.080373 2.872350 4.071641 4.444638 34 H 5.138238 5.499728 4.171004 2.766481 2.224052 35 H 7.320235 6.898249 6.326543 5.359599 3.801155 36 H 5.938964 4.878412 2.758577 2.181299 2.210550 37 H 9.279490 9.328299 7.022085 5.721892 5.844136 38 H 11.212667 10.999965 8.625062 7.392720 7.329281 39 H 13.427762 13.012466 10.638083 9.481863 9.281472 40 H 12.381027 11.361379 9.251322 8.409308 7.941579 41 H 9.910311 8.963270 6.817132 5.928364 5.508981 42 H 4.145181 2.665529 1.087004 2.177682 2.912742 43 H 3.901897 3.166360 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733512 2.358154 1.332938 0.000000 21 C 2.635656 3.735540 4.064918 3.639400 2.650407 22 C 3.088607 4.139934 4.662543 4.592857 3.875154 23 C 4.715965 5.577421 6.323508 6.625964 6.135022 24 C 4.820096 5.568074 6.007139 6.186795 5.769625 25 C 6.076298 6.649560 6.900673 7.104000 6.835698 26 C 7.117863 7.662523 8.026929 8.355880 8.122747 27 C 8.331004 8.774428 9.005118 9.331558 9.188255 28 C 8.636425 8.996521 9.002825 9.223634 9.150641 29 C 7.811428 8.161326 8.023473 8.114953 8.038958 30 C 6.503833 6.954365 6.912368 6.977358 6.801552 31 C 10.003445 10.292334 10.215430 10.439734 10.434638 32 H 5.542336 6.151416 6.820996 6.422982 5.614793 33 H 5.553283 6.154413 6.026902 4.910630 3.901624 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304313 2.190013 1.088609 2.162514 3.331278 36 H 3.477804 4.391687 4.383887 3.707714 2.727287 37 H 5.540317 6.346041 7.181663 7.589427 7.141485 38 H 7.142849 7.748219 8.297313 8.704369 8.420686 39 H 9.176941 9.611907 9.914242 10.307607 10.173940 40 H 8.327811 8.601502 8.286665 8.284660 8.272082 41 H 5.986756 6.428296 6.241262 6.155538 5.961928 42 H 4.316299 5.255775 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507617 1.401478 27 C 7.286682 5.975992 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486134 5.516873 4.957502 3.765375 2.422496 30 C 5.124158 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324844 9.051774 9.462704 10.891166 33 H 5.004225 6.456256 8.791100 8.601121 9.774755 34 H 2.957809 3.053315 4.256121 4.662619 6.006939 35 H 4.884531 5.290027 6.706005 6.302932 7.011624 36 H 1.085515 2.132785 4.487765 3.915231 4.949041 37 H 4.931284 3.482704 1.080099 2.213590 2.947507 38 H 6.302168 4.846378 2.716965 2.736113 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945981 6.153614 5.901477 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476921 6.202060 7.348230 43 H 3.088174 4.117980 6.093902 6.143285 7.421945 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912165 13.231742 13.614578 12.742869 11.368141 33 H 11.064286 12.184783 12.158865 11.007394 9.758407 34 H 6.903692 8.188310 8.664711 7.980597 6.655822 35 H 8.074133 8.937241 8.866074 7.918153 6.934197 36 H 6.279597 7.341870 7.314910 6.218855 4.926309 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626670 9.738880 9.746264 8.644135 7.374191 43 H 8.543075 9.754986 9.981901 9.051223 7.732895 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448411 4.169070 0.000000 34 H 10.061781 5.527229 6.130950 0.000000 35 H 9.992919 7.849660 7.017673 4.186072 0.000000 36 H 8.633556 6.862098 4.857732 3.968881 5.133725 37 H 6.629227 9.746048 9.767423 4.952519 7.506911 38 H 4.585855 11.765851 11.286059 6.767841 8.398996 39 H 2.674226 14.043831 13.169394 8.954178 9.822155 40 H 2.674246 13.218566 11.182804 8.615309 8.126060 41 H 4.599750 10.742168 8.866479 6.285980 6.313733 42 H 11.053969 5.194374 2.568139 4.800214 6.249706 43 H 11.343229 4.809711 3.514598 4.755530 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639130 2.235953 0.000000 39 H 8.346260 4.693898 2.458677 0.000000 40 H 6.532983 6.343168 4.959136 4.302032 0.000000 41 H 4.108964 4.797102 4.296791 4.958086 2.482185 42 H 2.485610 7.481133 8.871673 10.715903 8.898185 43 H 3.242776 6.967338 8.596880 10.638596 9.472864 41 42 43 41 H 0.000000 42 H 6.538570 0.000000 43 H 7.079557 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660311042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000043 0.000022 -0.000017 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1037 324. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000412 -0.000000075 -0.000001149 2 9 0.000000245 0.000002045 -0.000000035 3 9 0.000000466 0.000001023 0.000001136 4 8 -0.000000344 0.000000951 -0.000000796 5 1 -0.000000167 0.000001112 -0.000001011 6 7 0.000000314 0.000002121 0.000000248 7 7 0.000000019 0.000001683 -0.000000566 8 7 -0.000000084 0.000001412 -0.000000178 9 7 -0.000000183 -0.000000754 -0.000000104 10 7 -0.000000227 -0.000003621 0.000000592 11 6 -0.000000022 0.000002169 -0.000000487 12 6 0.000000615 0.000001652 0.000000594 13 6 0.000000111 0.000000632 0.000000101 14 6 -0.000000166 0.000000280 -0.000000453 15 6 0.000000645 0.000001211 0.000000205 16 6 0.000000196 0.000001224 -0.000000043 17 6 0.000000146 0.000001876 0.000000096 18 6 0.000000620 0.000001420 0.000000949 19 6 0.000000806 0.000001224 0.000001124 20 6 0.000000389 0.000001379 0.000000755 21 6 -0.000000224 0.000000002 0.000000158 22 6 0.000000080 -0.000000117 -0.000000258 23 6 -0.000000477 -0.000000741 -0.000001075 24 6 -0.000000263 -0.000001067 -0.000000461 25 6 -0.000000224 -0.000001528 -0.000000168 26 6 -0.000000489 -0.000001845 -0.000000518 27 6 -0.000000426 -0.000002410 -0.000000419 28 6 -0.000000270 -0.000002697 0.000000152 29 6 -0.000000033 -0.000002312 0.000000661 30 6 -0.000000092 -0.000001782 0.000000421 31 6 -0.000000187 -0.000002968 0.000000721 32 1 0.000000035 0.000002719 -0.000000820 33 1 0.000000472 0.000001479 0.000000817 34 1 -0.000000104 0.000001195 -0.000000636 35 1 0.000000700 0.000001710 0.000001253 36 1 0.000000162 -0.000000172 0.000000443 37 1 -0.000000684 -0.000000808 -0.000001487 38 1 -0.000000714 -0.000001703 -0.000001089 39 1 -0.000000652 -0.000002631 -0.000000706 40 1 0.000000136 -0.000002434 0.000001178 41 1 0.000000086 -0.000001539 0.000000777 42 1 0.000000250 0.000000406 0.000000441 43 1 -0.000000049 0.000000279 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000082 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 60 DE= -1.82D-12 DEPred=-4.71D-11 R= 3.86D-02 Trust test= 3.86D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00058 0.00196 0.00244 0.00690 Eigenvalues --- 0.01018 0.01154 0.01482 0.01518 0.01633 Eigenvalues --- 0.01776 0.01826 0.01935 0.01996 0.02061 Eigenvalues --- 0.02089 0.02120 0.02147 0.02165 0.02166 Eigenvalues --- 0.02184 0.02207 0.02215 0.02277 0.02341 Eigenvalues --- 0.02410 0.02502 0.02534 0.02592 0.02759 Eigenvalues --- 0.03106 0.03280 0.03947 0.05195 0.05437 Eigenvalues --- 0.05804 0.05926 0.06692 0.06798 0.07404 Eigenvalues --- 0.08292 0.08470 0.09170 0.09667 0.11956 Eigenvalues --- 0.13026 0.14551 0.15618 0.15665 0.15972 Eigenvalues --- 0.16000 0.16003 0.16015 0.16079 0.16238 Eigenvalues --- 0.16529 0.16777 0.17933 0.19580 0.20311 Eigenvalues --- 0.21957 0.22220 0.22699 0.22939 0.23774 Eigenvalues --- 0.23840 0.24060 0.24491 0.24717 0.24964 Eigenvalues --- 0.25318 0.25858 0.26903 0.27990 0.28424 Eigenvalues --- 0.29611 0.30305 0.31159 0.32370 0.32733 Eigenvalues --- 0.33029 0.33543 0.34326 0.34726 0.35000 Eigenvalues --- 0.35060 0.35260 0.35331 0.35385 0.35440 Eigenvalues --- 0.35486 0.35554 0.35653 0.35938 0.35981 Eigenvalues --- 0.36367 0.37007 0.38580 0.40087 0.42361 Eigenvalues --- 0.42648 0.43627 0.45433 0.45822 0.46420 Eigenvalues --- 0.46729 0.47574 0.48398 0.49298 0.50120 Eigenvalues --- 0.50751 0.51428 0.51857 0.52445 0.53840 Eigenvalues --- 0.55040 0.56524 0.57017 0.58572 0.61406 Eigenvalues --- 0.64651 0.68091 1.29908 Eigenvalue 1 is 5.49D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50148 0.50123 0.47549 0.47524 0.05948 D90 D83 D4 D53 D99 1 0.05923 0.05754 -0.04824 0.04633 -0.04629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.53888217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79505 0.20495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89812 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00001 1.64378 D7 2.86326 0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00001 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22519 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15227 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06959 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82526 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 -0.00000 0.00000 0.00001 0.00001 0.05978 D54 3.06511 -0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00001 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11255 0.00000 0.00001 0.00003 0.00004 -0.11252 D76 3.01606 0.00000 0.00001 0.00003 0.00004 3.01610 D77 1.20737 0.00000 0.00001 0.00002 0.00003 1.20740 D78 -1.94720 0.00000 0.00001 0.00002 0.00003 -1.94716 D79 -2.72967 0.00000 0.00001 0.00002 0.00003 -2.72964 D80 0.39894 0.00000 0.00001 0.00002 0.00003 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13995 0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11815 -0.00000 -0.00000 -0.00001 -0.00002 -3.11817 D86 0.02444 0.00000 -0.00000 -0.00001 -0.00001 0.02442 D87 0.02602 0.00000 -0.00000 -0.00001 -0.00001 0.02601 D88 -3.11458 0.00000 -0.00000 -0.00001 -0.00001 -3.11459 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000042 0.000004 NO Predicted change in Energy=-2.807719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662900 5.297840 7.303308 2 9 0 -1.115655 7.886326 3.839881 3 9 0 3.871856 9.625134 3.880087 4 8 0 3.127813 5.625983 4.908673 5 1 0 3.270942 5.387740 3.971061 6 7 0 5.252011 7.466614 0.949475 7 7 0 4.356806 6.058995 2.460674 8 7 0 4.951651 7.099788 3.082298 9 7 0 2.052688 7.546143 8.478880 10 7 0 -0.381802 9.414920 15.449798 11 6 0 4.559828 6.325042 1.182951 12 6 0 5.477003 7.928133 2.168040 13 6 0 4.940476 7.187616 4.534562 14 6 0 3.542878 6.931900 5.064724 15 6 0 2.414144 8.001709 4.925908 16 6 0 1.062400 7.494031 4.595312 17 6 0 0.109791 8.335873 4.151114 18 6 0 0.327123 9.769116 4.247159 19 6 0 1.611751 10.168304 4.193301 20 6 0 2.643296 9.340758 4.360047 21 6 0 3.073886 7.582662 6.296116 22 6 0 2.299768 6.919810 7.366345 23 6 0 1.022831 5.519419 8.877789 24 6 0 1.327085 6.766037 9.352730 25 6 0 0.954277 7.320380 10.668123 26 6 0 0.241020 6.558359 11.603393 27 6 0 -0.105533 7.092111 12.834191 28 6 0 0.262352 8.406725 13.145966 29 6 0 0.975679 9.178380 12.222428 30 6 0 1.316696 8.633838 10.993384 31 6 0 -0.094556 8.965125 14.422055 32 1 0 4.195730 5.673647 0.401742 33 1 0 5.998558 8.836178 2.433823 34 1 0 0.841151 6.442068 4.726862 35 1 0 -0.509952 10.399766 4.541530 36 1 0 3.695273 8.382471 6.686663 37 1 0 0.469877 4.725166 9.357390 38 1 0 -0.047663 5.538356 11.374906 39 1 0 -0.657290 6.498908 13.554534 40 1 0 1.257513 10.195579 12.470266 41 1 0 1.868555 9.222127 10.270207 42 1 0 5.320267 8.165786 4.818322 43 1 0 5.591579 6.411137 4.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139645 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826292 4.925290 4.195807 0.000000 5 H 3.701047 5.049987 4.280757 0.977937 0.000000 6 N 7.612916 7.005553 3.892623 4.855449 4.168493 7 N 5.593531 5.932047 3.868754 2.773197 1.977613 8 N 5.646222 6.164801 2.860034 2.972226 2.558474 9 N 2.566860 5.628004 5.364743 4.193958 5.144247 10 N 9.353955 11.733087 12.328667 11.738346 12.701265 11 C 6.848803 6.458172 4.317227 4.052203 3.211436 12 C 6.916416 6.801466 2.896103 4.281315 3.817223 13 C 4.688252 6.135755 2.740762 2.421653 2.518815 14 C 3.348989 4.910509 2.960591 1.379148 1.911669 15 C 3.677949 3.694895 2.419540 2.480664 2.911816 16 C 3.537951 2.338481 3.598081 2.802451 3.115094 17 C 4.645226 1.341893 3.986074 4.126240 4.326290 18 C 5.578230 2.406737 3.566596 5.044503 5.285713 19 C 5.778942 3.573664 2.345466 4.841785 5.065185 20 C 5.095993 4.063946 1.349293 3.786198 4.021393 21 C 2.868053 4.865959 3.262766 2.399271 3.203498 22 C 1.743664 5.003521 4.684467 2.898241 3.849464 23 C 1.713995 5.962876 7.067593 4.494017 5.398826 24 C 2.543326 6.132987 6.678332 4.928691 5.885630 25 C 3.989335 7.157500 7.739612 6.384865 7.345248 26 C 4.701211 7.992258 9.068491 7.349978 8.294773 27 C 6.077617 9.085633 10.119872 8.684348 9.636417 28 C 6.764862 9.421940 10.018461 9.154037 10.116559 29 C 6.303063 8.735570 8.842063 8.410839 9.366015 30 C 4.986522 7.592610 7.623025 7.025030 7.979301 31 C 8.198427 10.685920 11.282781 10.584800 11.547621 32 H 7.361255 6.702802 5.274279 4.631970 3.698245 33 H 7.418197 7.313771 2.690166 4.967032 4.657759 34 H 2.936426 2.588766 4.475947 2.434722 2.754401 35 H 6.195027 2.678912 4.498645 6.013080 6.304047 36 H 3.745095 5.612072 3.074453 3.328886 4.064845 37 H 2.443464 6.553606 8.098395 5.259961 6.107169 38 H 4.422870 7.964306 9.393439 7.204408 8.114970 39 H 6.775225 9.823926 11.130201 9.478393 10.416749 40 H 7.130894 9.243816 8.997298 9.030887 9.970240 41 H 4.923903 7.213804 6.708895 6.577540 7.506561 42 H 5.270352 6.515868 2.260061 3.356429 3.554592 43 H 4.715468 6.955891 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142175 0.000000 10 N 15.677855 14.227930 13.666039 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592507 13 C 3.609396 2.432173 1.454960 4.901582 12.346251 14 C 4.488020 2.864527 2.437793 3.775503 11.376216 15 C 4.914451 3.691267 3.263633 3.600250 10.980289 16 C 5.553892 4.179608 4.191767 4.008177 11.117348 17 C 6.119520 5.106750 5.110174 4.809167 11.360734 18 C 6.358518 5.761499 5.465205 5.081992 11.230635 19 C 5.574319 5.236768 4.669588 5.043445 11.456464 20 C 4.685062 4.160974 3.461660 4.531472 11.495186 21 C 5.774449 4.321812 3.753371 2.410111 9.954338 22 C 7.084558 5.388694 5.041620 1.300413 8.874605 23 C 9.194330 7.251614 7.177806 2.308104 7.767833 24 C 9.301105 7.561717 7.250323 1.377926 6.863754 25 C 10.627512 8.973879 8.577435 2.459728 5.388565 26 C 11.808510 10.038843 9.751525 3.744388 4.831427 27 C 13.041855 11.339738 10.985198 4.881885 3.509013 28 C 13.211166 11.681261 11.179223 5.072238 2.595965 29 C 12.177710 10.791405 10.181889 4.223541 3.509221 30 C 10.850310 9.416965 8.840333 2.836811 4.832661 31 C 14.571950 13.089494 12.551246 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128753 7.333266 14.507224 34 H 5.896951 4.200260 4.475867 4.094439 11.194410 35 H 7.396382 6.845261 6.545863 5.496636 10.953386 36 H 6.014777 4.867766 4.026811 2.570908 9.720136 37 H 10.053725 8.028201 8.068575 3.351863 7.735412 38 H 11.853030 9.956603 9.808085 4.102395 5.634195 39 H 13.955064 12.182299 11.894915 5.848329 3.488703 40 H 12.495274 11.265384 10.552938 4.856231 3.489183 41 H 10.070037 8.785534 8.104063 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128571 43 H 4.146495 2.796509 2.086466 5.128392 12.452114 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024216 5.056562 3.890637 2.586332 1.481298 17 C 5.714566 5.736358 4.980065 3.819937 2.453980 18 C 6.258339 5.850916 5.294314 4.365694 2.817815 19 C 5.702984 4.905122 4.481224 3.868196 2.423774 20 C 4.781378 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469617 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671951 23 C 8.507050 8.406087 6.082306 4.783849 4.869793 24 C 8.797181 8.378071 6.037306 4.829519 4.722853 25 C 10.196037 9.647581 7.316281 6.184646 5.963929 26 C 11.282382 10.877394 8.511711 7.334575 7.168998 27 C 12.573996 12.067743 9.713659 8.584940 8.349675 28 C 12.880816 12.162916 9.875594 8.845532 8.506680 29 C 11.952309 11.086738 8.876150 7.929055 7.529471 30 C 10.587400 9.782274 7.545842 6.557553 6.198246 31 C 14.279608 13.501057 11.237153 10.243270 9.869071 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071643 4.444643 34 H 5.138244 5.499735 4.171005 2.766480 2.224052 35 H 7.320253 6.898265 6.326541 5.359596 3.801153 36 H 5.938965 4.878416 2.758577 2.181299 2.210549 37 H 9.279480 9.328295 7.022079 5.721888 5.844138 38 H 11.212661 10.999971 8.625073 7.392722 7.329268 39 H 13.427755 13.012475 10.638101 9.481866 9.281450 40 H 12.381026 11.361394 9.251348 8.409313 7.941549 41 H 9.910311 8.963283 6.817152 5.928369 5.508958 42 H 4.145181 2.665528 1.087004 2.177682 2.912739 43 H 3.901898 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064912 3.639397 2.650409 22 C 3.088598 4.139922 4.662531 4.592852 3.875155 23 C 4.715959 5.577411 6.323501 6.625963 6.135025 24 C 4.820069 5.568034 6.007101 6.186773 5.769617 25 C 6.076255 6.649496 6.900609 7.103960 6.835680 26 C 7.117819 7.662457 8.026864 8.355840 8.122729 27 C 8.330950 8.774345 9.005035 9.331506 9.188231 28 C 8.636364 8.996425 9.002725 9.223570 9.150611 29 C 7.811367 8.161231 8.023372 8.114888 8.038926 30 C 6.503780 6.954285 6.912284 6.977304 6.801527 31 C 10.003377 10.292228 10.215318 10.439662 10.434603 32 H 5.542345 6.151434 6.821013 6.422991 5.614796 33 H 5.553292 6.154427 6.026918 4.910641 3.901631 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391681 4.383879 3.707710 2.727290 37 H 5.540315 6.346037 7.181662 7.589430 7.141490 38 H 7.142814 7.748165 8.297262 8.704338 8.420674 39 H 9.176888 9.611824 9.914159 10.307555 10.173916 40 H 8.327745 8.601399 8.286554 8.284586 8.272047 41 H 5.986705 6.428219 6.241179 6.155484 5.961903 42 H 4.316297 5.255774 5.275261 4.260730 2.959180 43 H 4.669945 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208858 4.267804 2.792600 29 C 6.486136 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830692 7.726522 6.622713 5.705709 4.230514 32 H 6.296548 7.324841 9.051765 9.462697 10.891158 33 H 5.004230 6.456260 8.791101 8.601129 9.774769 34 H 2.957806 3.053305 4.256111 4.662589 6.006896 35 H 4.884520 5.290010 6.705994 6.302883 7.011542 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716966 2.736115 2.163107 39 H 8.232911 6.871320 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901478 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751389 4.143464 6.476920 6.202069 7.348248 43 H 3.088172 4.117980 6.093897 6.143297 7.421968 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912155 13.231730 13.614567 12.742861 11.368133 33 H 11.064299 12.184800 12.158886 11.007415 9.758425 34 H 6.903648 8.188256 8.664652 7.980539 6.655771 35 H 8.074049 8.937134 8.865945 7.918022 6.934087 36 H 6.279608 7.341884 7.314926 6.218871 4.926324 37 H 2.908178 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626689 9.738904 9.746293 8.644164 7.374215 43 H 8.543101 9.755019 9.981941 9.051263 7.732928 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061716 5.527236 6.130957 0.000000 35 H 9.992774 7.849681 7.017688 4.186073 0.000000 36 H 8.633573 6.862100 4.857738 3.968877 5.133712 37 H 6.629229 9.746037 9.767422 4.952513 7.506908 38 H 4.585855 11.765841 11.286070 6.767803 8.398931 39 H 2.674227 14.043817 13.169410 8.954124 9.822048 40 H 2.674246 13.218557 11.182829 8.615248 8.125914 41 H 4.599750 10.742163 8.866499 6.285933 6.313626 42 H 11.054002 5.194374 2.568139 4.800213 6.249699 43 H 11.343275 4.809712 3.514595 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639140 2.235955 0.000000 39 H 8.346273 4.693899 2.458676 0.000000 40 H 6.533001 6.343169 4.959135 4.302033 0.000000 41 H 4.108980 4.797103 4.296791 4.958086 2.482184 42 H 2.485610 7.481130 8.871688 10.715926 8.898218 43 H 3.242773 6.967329 8.596900 10.638629 9.472909 41 42 43 41 H 0.000000 42 H 6.538595 0.000000 43 H 7.079589 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672397434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000042 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1317 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000529 -0.000000220 -0.000001119 2 9 0.000000304 0.000002091 -0.000000070 3 9 0.000000701 0.000001194 0.000001009 4 8 -0.000000125 0.000000734 -0.000001099 5 1 -0.000000259 0.000001209 -0.000000865 6 7 0.000000476 0.000002385 0.000000083 7 7 -0.000000042 0.000001649 -0.000000617 8 7 0.000000171 0.000001360 -0.000000008 9 7 -0.000000103 -0.000000670 0.000000104 10 7 -0.000000142 -0.000003528 0.000000754 11 6 0.000000071 0.000002177 -0.000000296 12 6 0.000000318 0.000001560 0.000000270 13 6 0.000000085 0.000000619 -0.000000084 14 6 -0.000000083 0.000000531 -0.000000174 15 6 0.000000178 0.000000828 0.000000230 16 6 0.000000077 0.000001367 -0.000000098 17 6 0.000000274 0.000001561 0.000000237 18 6 0.000000649 0.000001658 0.000000944 19 6 0.000000599 0.000001585 0.000001095 20 6 0.000000360 0.000000979 0.000000988 21 6 0.000000177 0.000000185 -0.000000053 22 6 -0.000000275 -0.000000273 -0.000000265 23 6 -0.000000492 -0.000000637 -0.000001058 24 6 -0.000000353 -0.000000972 -0.000000451 25 6 -0.000000335 -0.000001525 -0.000000167 26 6 -0.000000417 -0.000001893 -0.000000848 27 6 -0.000000502 -0.000002218 -0.000000206 28 6 -0.000000219 -0.000002689 0.000000226 29 6 -0.000000039 -0.000002211 0.000000700 30 6 -0.000000062 -0.000001924 0.000000410 31 6 -0.000000268 -0.000003218 0.000000496 32 1 0.000000061 0.000002694 -0.000000776 33 1 0.000000499 0.000001379 0.000000869 34 1 -0.000000061 0.000001315 -0.000000629 35 1 0.000000676 0.000001585 0.000001142 36 1 0.000000182 -0.000000161 0.000000529 37 1 -0.000000730 -0.000000811 -0.000001428 38 1 -0.000000625 -0.000001715 -0.000001134 39 1 -0.000000598 -0.000002598 -0.000000692 40 1 0.000000144 -0.000002500 0.000001190 41 1 0.000000124 -0.000001521 0.000000710 42 1 0.000000219 0.000000379 0.000000496 43 1 -0.000000087 0.000000257 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000060 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 61 DE= -6.82D-12 DEPred=-2.81D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00005 0.00080 0.00152 0.00241 0.00643 Eigenvalues --- 0.01102 0.01219 0.01501 0.01515 0.01684 Eigenvalues --- 0.01792 0.01836 0.01931 0.01996 0.02068 Eigenvalues --- 0.02092 0.02122 0.02147 0.02165 0.02183 Eigenvalues --- 0.02205 0.02209 0.02215 0.02270 0.02344 Eigenvalues --- 0.02424 0.02502 0.02538 0.02545 0.02745 Eigenvalues --- 0.03099 0.03310 0.03998 0.05155 0.05486 Eigenvalues --- 0.05823 0.05931 0.06710 0.06818 0.07428 Eigenvalues --- 0.08289 0.08458 0.09077 0.10026 0.12248 Eigenvalues --- 0.13182 0.14019 0.15556 0.15687 0.15925 Eigenvalues --- 0.15978 0.15998 0.16014 0.16050 0.16201 Eigenvalues --- 0.16504 0.16672 0.17930 0.19170 0.20046 Eigenvalues --- 0.21944 0.22121 0.22685 0.22913 0.23726 Eigenvalues --- 0.23883 0.24035 0.24353 0.24697 0.24793 Eigenvalues --- 0.25035 0.25877 0.26743 0.27876 0.28427 Eigenvalues --- 0.29618 0.30125 0.30996 0.32386 0.32569 Eigenvalues --- 0.32793 0.33508 0.34305 0.34715 0.34991 Eigenvalues --- 0.35049 0.35239 0.35329 0.35384 0.35439 Eigenvalues --- 0.35477 0.35558 0.35651 0.35940 0.35981 Eigenvalues --- 0.36329 0.36945 0.38021 0.39820 0.42330 Eigenvalues --- 0.42625 0.43413 0.45342 0.45816 0.46435 Eigenvalues --- 0.46669 0.47543 0.48444 0.49305 0.49568 Eigenvalues --- 0.50753 0.51305 0.51918 0.52422 0.53849 Eigenvalues --- 0.55039 0.56371 0.56883 0.58511 0.61232 Eigenvalues --- 0.64654 0.68017 1.29651 Eigenvalue 1 is 4.79D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51128 0.50582 0.47805 0.47260 0.06328 D83 D92 D4 D99 D89 1 0.05988 0.05785 -0.04936 -0.04368 0.03213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.37795120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84383 0.15617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71727 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00001 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10665 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00001 0.00001 2.12837 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00001 -0.00001 -0.00851 D4 3.13789 0.00000 0.00000 -0.00001 -0.00001 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00001 -0.89810 D6 1.64378 -0.00000 -0.00000 0.00001 0.00001 1.64379 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 0.00000 -0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29081 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48578 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 -0.00000 -0.00000 -0.00001 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 -0.00000 0.00000 0.00001 0.00001 0.07450 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00001 0.00001 -2.39751 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00001 -0.00001 2.87681 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00001 -0.00001 -0.82527 D53 0.05978 0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00001 0.00000 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51899 D57 1.22670 -0.00000 -0.00000 0.00000 0.00000 1.22670 D58 -2.05115 -0.00000 -0.00000 0.00000 -0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00001 0.00001 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00001 2.65755 D73 2.74810 -0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11252 -0.00000 -0.00001 -0.00008 -0.00008 -0.11260 D76 3.01610 -0.00000 -0.00001 -0.00008 -0.00008 3.01602 D77 1.20740 -0.00000 -0.00001 -0.00007 -0.00008 1.20733 D78 -1.94716 -0.00000 -0.00001 -0.00007 -0.00008 -1.94724 D79 -2.72964 -0.00000 -0.00001 -0.00007 -0.00007 -2.72972 D80 0.39898 -0.00000 -0.00001 -0.00007 -0.00007 0.39890 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13995 -0.00000 0.00000 0.00002 0.00002 -3.13994 D84 -0.00084 0.00000 0.00000 0.00001 0.00002 -0.00082 D85 -3.11817 0.00000 0.00000 0.00014 0.00014 -3.11802 D86 0.02442 0.00000 0.00000 0.00014 0.00014 0.02456 D87 0.02601 0.00000 0.00000 0.00014 0.00015 0.02615 D88 -3.11459 -0.00000 0.00000 0.00014 0.00014 -3.11445 D89 -3.13902 -0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00002 0.00001 0.00428 D91 0.00158 -0.00000 0.00000 0.00001 0.00001 0.00158 D92 -3.13833 0.00000 0.00000 0.00002 0.00002 -3.13831 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00001 -0.00001 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00001 -0.00001 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 -0.00002 -0.00002 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00001 -0.00001 3.14042 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-4.165061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662721 5.297910 7.303247 2 9 0 -1.115646 7.886340 3.839720 3 9 0 3.871863 9.625138 3.880085 4 8 0 3.127776 5.625995 4.908680 5 1 0 3.270940 5.387738 3.971077 6 7 0 5.252098 7.466576 0.949531 7 7 0 4.356859 6.058968 2.460720 8 7 0 4.951677 7.099773 3.082349 9 7 0 2.052644 7.546160 8.478878 10 7 0 -0.381630 9.414844 15.449897 11 6 0 4.559917 6.325001 1.183000 12 6 0 5.477050 7.928112 2.168097 13 6 0 4.940456 7.187619 4.534611 14 6 0 3.542842 6.931911 5.064731 15 6 0 2.414115 8.001723 4.925871 16 6 0 1.062381 7.494046 4.595230 17 6 0 0.109789 8.335887 4.150995 18 6 0 0.327120 9.769130 4.247040 19 6 0 1.611750 10.168316 4.193226 20 6 0 2.643288 9.340768 4.360010 21 6 0 3.073814 7.582687 6.296103 22 6 0 2.299676 6.919845 7.366323 23 6 0 1.022682 5.519481 8.877743 24 6 0 1.327015 6.766066 9.352717 25 6 0 0.954261 7.320386 10.668133 26 6 0 0.241128 6.558315 11.603456 27 6 0 -0.105380 7.092046 12.834276 28 6 0 0.262432 8.406688 13.146022 29 6 0 0.975641 9.178391 12.222432 30 6 0 1.316611 8.633869 10.993367 31 6 0 -0.094425 8.965066 14.422135 32 1 0 4.195849 5.673594 0.401787 33 1 0 5.998588 8.836165 2.433885 34 1 0 0.841126 6.442083 4.726774 35 1 0 -0.509965 10.399784 4.541375 36 1 0 3.695193 8.382498 6.686660 37 1 0 0.469680 4.725250 9.357327 38 1 0 -0.047483 5.538286 11.374996 39 1 0 -0.657040 6.498805 13.554662 40 1 0 1.257421 10.195610 12.470249 41 1 0 1.868381 9.222195 10.270150 42 1 0 5.320240 8.165791 4.818371 43 1 0 5.591546 6.411144 4.945061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139583 0.000000 3 F 5.943336 5.282073 0.000000 4 O 2.826301 4.925288 4.195809 0.000000 5 H 3.701053 5.049990 4.280764 0.977937 0.000000 6 N 7.612913 7.005537 3.892632 4.855444 4.168488 7 N 5.593537 5.932052 3.868771 2.773196 1.977612 8 N 5.646231 6.164795 2.860044 2.972224 2.558471 9 N 2.566861 5.628106 5.364755 4.193955 5.144249 10 N 9.353952 11.733343 12.328705 11.738338 12.701266 11 C 6.848802 6.458170 4.317243 4.052200 3.211432 12 C 6.916418 6.801449 2.896105 4.281311 3.817219 13 C 4.688272 6.135752 2.740765 2.421653 2.518814 14 C 3.348995 4.910509 2.960593 1.379147 1.911669 15 C 3.677923 3.694895 2.419540 2.480663 2.911821 16 C 3.537905 2.338480 3.598080 2.802449 3.115098 17 C 4.645169 1.341893 3.986071 4.126239 4.326295 18 C 5.578176 2.406737 3.566594 5.044503 5.285719 19 C 5.778900 3.573664 2.345466 4.841785 5.065194 20 C 5.095964 4.063945 1.349293 3.786199 4.021400 21 C 2.868053 4.865964 3.262764 2.399270 3.203499 22 C 1.743663 5.003545 4.684467 2.898241 3.849467 23 C 1.713995 5.962897 7.067590 4.494021 5.398832 24 C 2.543326 6.133085 6.678341 4.928688 5.885633 25 C 3.989333 7.157657 7.739630 6.384860 7.345250 26 C 4.701206 7.992502 9.068522 7.349965 8.294771 27 C 6.077613 9.085900 10.119909 8.684335 9.636415 28 C 6.764859 9.422161 10.018493 9.154029 10.116560 29 C 6.303062 8.735716 8.842083 8.410837 9.366019 30 C 4.986521 7.592716 7.623037 7.025029 7.979305 31 C 8.198424 10.686162 11.282817 10.584791 11.547622 32 H 7.361252 6.702805 5.274298 4.631968 3.698243 33 H 7.418199 7.313745 2.690154 4.967027 4.657754 34 H 2.936387 2.588764 4.475945 2.434719 2.754399 35 H 6.194967 2.678912 4.498644 6.013080 6.304053 36 H 3.745104 5.612077 3.074447 3.328885 4.064845 37 H 2.443466 6.553604 8.098390 5.259969 6.107179 38 H 4.422863 7.964591 9.393472 7.204388 8.114962 39 H 6.775221 9.824239 11.130245 9.478377 10.416746 40 H 7.130893 9.243928 8.997314 9.030888 9.970246 41 H 4.923902 7.213830 6.708892 6.577544 7.506567 42 H 5.270369 6.515863 2.260059 3.356429 3.554591 43 H 4.715506 6.955890 3.797531 2.586106 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181314 6.613575 6.142164 0.000000 10 N 15.677859 14.227927 13.666015 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411371 12 C 1.322316 2.198671 1.340903 7.190160 14.592489 13 C 3.609395 2.432172 1.454959 4.901556 12.346198 14 C 4.488016 2.864529 2.437792 3.775499 11.376208 15 C 4.914449 3.691277 3.263634 3.600286 10.980357 16 C 5.553882 4.179614 4.191764 4.008249 11.117483 17 C 6.119510 5.106760 5.110172 4.809254 11.360935 18 C 6.358516 5.761514 5.465208 5.082075 11.230844 19 C 5.574324 5.236788 4.669595 5.043501 11.456611 20 C 4.685066 4.160990 3.461666 4.531506 11.495269 21 C 5.774446 4.321816 3.753370 2.410110 9.954338 22 C 7.084555 5.388696 5.041618 1.300414 8.874605 23 C 9.194328 7.251618 7.177807 2.308104 7.767829 24 C 9.301103 7.561717 7.250313 1.377925 6.863753 25 C 10.627511 8.973878 8.577419 2.459727 5.388564 26 C 11.808509 10.038835 9.751498 3.744385 4.831428 27 C 13.041856 11.339731 10.985170 4.881883 3.509014 28 C 13.211168 11.681259 11.179202 5.072238 2.595966 29 C 12.177713 10.791407 10.181878 4.223543 3.509220 30 C 10.850311 9.416968 8.840325 2.836813 4.832661 31 C 14.571954 13.089492 12.551224 6.476535 1.158051 32 H 2.151853 2.100867 3.129005 8.563832 16.167742 33 H 2.153213 3.226271 2.128753 7.333248 14.507192 34 H 5.896933 4.200256 4.475859 4.094515 11.194545 35 H 7.396379 6.845275 6.545866 5.496732 10.953649 36 H 6.014774 4.867768 4.026809 2.570889 9.720111 37 H 10.053726 8.028210 8.068581 3.351862 7.735401 38 H 11.853024 9.956589 9.808049 4.102389 5.634198 39 H 13.955064 12.182290 11.894881 5.848327 3.488704 40 H 12.495279 11.265389 10.552933 4.856234 3.489182 41 H 10.070038 8.785541 8.104065 2.460020 5.650615 42 H 3.932108 3.305349 2.070267 4.945749 12.128512 43 H 4.146495 2.796503 2.086465 5.128348 12.452013 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058400 3.622715 1.516489 0.000000 15 C 4.628709 4.122173 2.682956 1.561347 0.000000 16 C 5.024215 5.056550 3.890635 2.586332 1.481298 17 C 5.714569 5.736345 4.980063 3.819936 2.453979 18 C 6.258349 5.850908 5.294315 4.365696 2.817816 19 C 5.703001 4.905120 4.481226 3.868198 2.423774 20 C 4.781392 3.851011 3.153334 2.666162 1.471652 21 C 5.471206 4.789081 2.596784 1.469617 1.577444 22 C 6.610295 6.175262 3.881238 2.615899 2.671958 23 C 8.507053 8.406084 6.082305 4.783850 4.869795 24 C 8.797185 8.378061 6.037285 4.829515 4.722880 25 C 10.196043 9.647568 7.316247 6.184641 5.963973 26 C 11.282388 10.877372 8.511656 7.334563 7.169062 27 C 12.574004 12.067722 9.713601 8.584929 8.349745 28 C 12.880826 12.162899 9.875548 8.845525 8.506739 29 C 11.952319 11.086728 8.876121 7.929053 7.529513 30 C 10.587407 9.782266 7.545821 6.557552 6.198276 31 C 14.279620 13.501040 11.237103 10.243264 9.869136 32 H 1.080357 3.137543 4.463960 4.873687 5.390927 33 H 3.152845 1.080373 2.872351 4.071636 4.444630 34 H 5.138233 5.499718 4.171002 2.766481 2.224053 35 H 7.320263 6.898258 6.326543 5.359598 3.801154 36 H 5.938965 4.878411 2.758574 2.181299 2.210549 37 H 9.279486 9.328296 7.022086 5.721893 5.844134 38 H 11.212664 10.999942 8.625005 7.392704 7.329338 39 H 13.427764 13.012449 10.638033 9.481852 9.281529 40 H 12.381037 11.361389 9.251330 8.409315 7.941582 41 H 9.910317 8.963281 6.817152 5.928373 5.508965 42 H 4.145181 2.665528 1.087004 2.177681 2.912737 43 H 3.901894 3.166360 1.093298 2.117241 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369697 1.346299 0.000000 20 C 2.442331 2.733512 2.358154 1.332938 0.000000 21 C 2.635658 3.735538 4.064914 3.639395 2.650407 22 C 3.088618 4.139941 4.662546 4.592858 3.875158 23 C 4.715972 5.577424 6.323507 6.625961 6.135023 24 C 4.820131 5.568113 6.007172 6.186818 5.769643 25 C 6.076347 6.649622 6.900732 7.104043 6.835728 26 C 7.117955 7.662649 8.027054 8.355969 8.122803 27 C 8.331095 8.774555 9.005247 9.331651 9.188314 28 C 8.636485 8.996601 9.002906 9.223695 9.150682 29 C 7.811450 8.161349 8.023493 8.114970 8.038973 30 C 6.503843 6.954370 6.912368 6.977359 6.801558 31 C 10.003508 10.292419 10.215517 10.439800 10.434682 32 H 5.542349 6.151443 6.821030 6.423014 5.614814 33 H 5.553273 6.154404 6.026898 4.910626 3.901617 34 H 1.082997 2.110182 3.400528 3.842310 3.432882 35 H 3.304313 2.190014 1.088609 2.162513 3.331278 36 H 3.477805 4.391684 4.383881 3.707707 2.727285 37 H 5.540314 6.346031 7.181649 7.589415 7.141481 38 H 7.142970 7.748387 8.297477 8.704485 8.420757 39 H 9.177054 9.612068 9.914405 10.307725 10.174013 40 H 8.327809 8.601489 8.286647 8.284648 8.272083 41 H 5.986722 6.428238 6.241192 6.155486 5.961903 42 H 4.316294 5.255770 5.275259 4.260728 2.959178 43 H 4.669946 5.863858 6.283111 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889579 2.424072 0.000000 24 C 3.614009 2.217088 1.368282 0.000000 25 C 4.865795 3.587831 2.540362 1.475309 0.000000 26 C 6.102577 4.724577 3.019854 2.507616 1.401478 27 C 7.286680 5.975991 4.404503 3.778793 2.422221 28 C 7.450116 6.306028 5.208853 4.267803 2.792599 29 C 6.486137 5.516874 4.957498 3.765374 2.422495 30 C 5.124161 4.130344 3.776463 2.486067 1.400826 31 C 8.830692 7.726522 6.622709 5.705707 4.230514 32 H 6.296551 7.324846 9.051771 9.462708 10.891174 33 H 5.004222 6.456251 8.791094 8.601112 9.774746 34 H 2.957815 3.053333 4.256137 4.662661 6.006994 35 H 4.884524 5.290027 6.706001 6.302968 7.011691 36 H 1.085515 2.132783 4.487764 3.915224 4.949032 37 H 4.931283 3.482704 1.080099 2.213589 2.947501 38 H 6.302161 4.846372 2.716962 2.736111 2.163106 39 H 8.232906 6.871316 5.064989 4.654487 3.406366 40 H 6.945986 6.153617 5.901474 4.635259 3.406823 41 H 4.464762 3.730824 4.045256 2.677186 2.147296 42 H 2.751387 4.143458 6.476917 6.202045 7.348210 43 H 3.088171 4.117972 6.093896 6.143258 7.421906 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721559 2.455529 1.437915 2.455452 3.722522 32 H 11.912176 13.231756 13.614591 12.742880 11.368148 33 H 11.064266 12.184766 12.158857 11.007396 9.758409 34 H 6.903787 8.188402 8.664774 7.980625 6.655840 35 H 8.074281 8.937395 8.866170 7.918173 6.934193 36 H 6.279578 7.341853 7.314902 6.218857 4.926313 37 H 2.908171 4.245185 5.286790 5.319331 4.321021 38 H 1.084413 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626629 9.738840 9.746241 8.644132 7.374192 43 H 8.543001 9.754912 9.981854 9.051208 7.732889 31 32 33 34 35 31 C 0.000000 32 H 15.026989 0.000000 33 H 13.448404 4.169070 0.000000 34 H 10.061846 5.527228 6.130936 0.000000 35 H 9.993023 7.849697 7.017669 4.186074 0.000000 36 H 8.633549 6.862102 4.857730 3.968887 5.133716 37 H 6.629218 9.746044 9.767420 4.952526 7.506892 38 H 4.585857 11.765861 11.286029 6.767964 8.399192 39 H 2.674227 14.043846 13.169370 8.954291 9.822352 40 H 2.674245 13.218576 11.182815 8.615317 8.126031 41 H 4.599751 10.742172 8.866492 6.285960 6.313644 42 H 11.053946 5.194374 2.568138 4.800210 6.249699 43 H 11.343180 4.809708 3.514601 4.755533 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639101 2.235950 0.000000 39 H 8.346237 4.693891 2.458679 0.000000 40 H 6.532994 6.343158 4.959136 4.302032 0.000000 41 H 4.108982 4.797095 4.296790 4.958086 2.482186 42 H 2.485607 7.481134 8.871615 10.715852 8.898196 43 H 3.242770 6.967341 8.596778 10.638503 9.472871 41 42 43 41 H 0.000000 42 H 6.538594 0.000000 43 H 7.079586 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276379 0.0637322 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3648895705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000183 0.000113 -0.000078 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1678 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1996 767. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000549 -0.000000198 -0.000000924 2 9 0.000000425 0.000002189 -0.000000074 3 9 0.000000760 0.000001116 0.000001158 4 8 -0.000000217 0.000000336 -0.000001008 5 1 -0.000000308 0.000001360 -0.000000736 6 7 0.000000427 0.000002423 -0.000000032 7 7 0.000000028 0.000001710 -0.000000782 8 7 0.000000093 0.000001451 -0.000000033 9 7 0.000000043 -0.000000814 -0.000000417 10 7 -0.000000275 -0.000003433 0.000000953 11 6 0.000000184 0.000002212 -0.000000384 12 6 0.000000291 0.000001510 0.000000097 13 6 0.000000405 0.000000470 0.000000021 14 6 -0.000000229 0.000001016 -0.000000045 15 6 0.000000215 0.000000731 0.000000285 16 6 0.000000337 0.000001450 -0.000000053 17 6 -0.000000090 0.000001433 0.000000105 18 6 0.000000603 0.000001880 0.000001110 19 6 0.000000863 0.000001149 0.000001051 20 6 0.000000152 0.000001162 0.000000759 21 6 0.000000240 0.000000169 -0.000000134 22 6 -0.000000187 0.000000061 -0.000000259 23 6 -0.000000396 -0.000000871 -0.000001092 24 6 -0.000000539 -0.000001203 -0.000000241 25 6 -0.000000239 -0.000001735 -0.000000414 26 6 -0.000000666 -0.000001909 -0.000000265 27 6 -0.000000534 -0.000002757 -0.000000502 28 6 -0.000000262 -0.000002168 0.000000545 29 6 0.000000112 -0.000002284 0.000000626 30 6 -0.000000009 -0.000001221 0.000000694 31 6 -0.000000057 -0.000003497 -0.000000146 32 1 0.000000027 0.000002735 -0.000000697 33 1 0.000000512 0.000001284 0.000000877 34 1 -0.000000062 0.000001333 -0.000000561 35 1 0.000000635 0.000001578 0.000001195 36 1 0.000000188 -0.000000315 0.000000438 37 1 -0.000000604 -0.000000943 -0.000001654 38 1 -0.000000780 -0.000001509 -0.000000953 39 1 -0.000000641 -0.000002633 -0.000000714 40 1 0.000000135 -0.000002465 0.000001125 41 1 -0.000000017 -0.000001571 0.000000903 42 1 0.000000244 0.000000362 0.000000479 43 1 -0.000000260 0.000000406 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 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 0.000000541 RMS 0.000000132 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 62 DE= 4.09D-11 DEPred=-4.17D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 3.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00003 0.00120 0.00197 0.00283 0.00626 Eigenvalues --- 0.00836 0.01171 0.01506 0.01529 0.01685 Eigenvalues --- 0.01761 0.01827 0.01938 0.02000 0.02066 Eigenvalues --- 0.02092 0.02122 0.02147 0.02164 0.02181 Eigenvalues --- 0.02203 0.02207 0.02214 0.02271 0.02343 Eigenvalues --- 0.02425 0.02503 0.02541 0.02572 0.02748 Eigenvalues --- 0.03123 0.03260 0.04088 0.05148 0.05325 Eigenvalues --- 0.05810 0.05932 0.06657 0.06759 0.07397 Eigenvalues --- 0.08237 0.08463 0.09047 0.09360 0.11363 Eigenvalues --- 0.12994 0.14377 0.15347 0.15594 0.15946 Eigenvalues --- 0.15978 0.15999 0.16013 0.16046 0.16149 Eigenvalues --- 0.16454 0.16693 0.17934 0.19220 0.20048 Eigenvalues --- 0.21960 0.22198 0.22695 0.22941 0.23615 Eigenvalues --- 0.23857 0.24035 0.24275 0.24713 0.24840 Eigenvalues --- 0.25018 0.25841 0.26605 0.27833 0.28441 Eigenvalues --- 0.29765 0.30179 0.31089 0.32111 0.32588 Eigenvalues --- 0.32792 0.33466 0.34327 0.34663 0.34990 Eigenvalues --- 0.35055 0.35262 0.35340 0.35379 0.35439 Eigenvalues --- 0.35477 0.35561 0.35649 0.35942 0.35984 Eigenvalues --- 0.36295 0.37061 0.37863 0.39853 0.42363 Eigenvalues --- 0.42654 0.43492 0.45487 0.45821 0.46387 Eigenvalues --- 0.46767 0.47587 0.48276 0.49314 0.50015 Eigenvalues --- 0.50768 0.51295 0.51884 0.52446 0.53740 Eigenvalues --- 0.55058 0.56149 0.56898 0.58555 0.60900 Eigenvalues --- 0.64647 0.68103 1.29745 Eigenvalue 1 is 3.31D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50516 0.50314 0.47723 0.47521 0.06212 D90 D92 D4 D99 D25 1 0.06075 0.05874 -0.05181 -0.04537 0.03596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.00129471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00008056 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74947 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71727 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10665 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00001 0.00001 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 -0.00000 0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00851 0.00000 0.00001 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00001 0.00000 0.00001 3.13789 D5 -0.89810 -0.00000 -0.00001 -0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 -0.00000 -0.00001 1.64378 D7 2.86327 -0.00000 -0.00001 -0.00000 -0.00001 2.86326 D8 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00000 -0.82766 D21 -2.98107 -0.00000 0.00001 -0.00000 0.00000 -2.98107 D22 1.22519 -0.00000 0.00001 -0.00000 0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92466 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00001 -0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 -0.00001 -0.00001 -3.13971 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48578 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00001 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45052 D42 -0.06959 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07450 -0.00000 -0.00001 0.00001 -0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39751 -0.00000 -0.00001 0.00001 -0.00001 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 -0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87681 0.00000 0.00001 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82527 -0.00000 0.00001 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00000 0.00000 -0.00000 -2.48635 D56 0.51899 0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 0.00000 -0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00001 0.00000 -0.00000 2.91615 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00001 -0.00000 0.00000 2.74809 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11260 0.00000 0.00007 -0.00006 0.00002 -0.11259 D76 3.01602 0.00000 0.00007 -0.00006 0.00002 3.01603 D77 1.20733 0.00000 0.00007 -0.00005 0.00001 1.20734 D78 -1.94724 0.00000 0.00007 -0.00005 0.00001 -1.94723 D79 -2.72972 0.00000 0.00006 -0.00005 0.00001 -2.72970 D80 0.39890 0.00000 0.00006 -0.00005 0.00001 0.39892 D81 0.00698 -0.00000 -0.00001 0.00000 -0.00000 0.00698 D82 -3.13709 -0.00000 -0.00001 0.00001 0.00001 -3.13708 D83 -3.13994 -0.00000 -0.00001 -0.00000 -0.00002 -3.13995 D84 -0.00082 -0.00000 -0.00001 0.00001 -0.00001 -0.00083 D85 -3.11802 -0.00000 -0.00013 -0.00001 -0.00014 -3.11816 D86 0.02456 -0.00000 -0.00012 -0.00002 -0.00014 0.02442 D87 0.02615 -0.00000 -0.00013 -0.00002 -0.00015 0.02600 D88 -3.11445 0.00000 -0.00012 -0.00003 -0.00015 -3.11460 D89 -3.13902 0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00428 0.00000 -0.00001 -0.00001 -0.00002 0.00426 D91 0.00158 -0.00000 -0.00001 -0.00000 -0.00001 0.00158 D92 -3.13831 -0.00000 -0.00002 0.00000 -0.00002 -3.13832 D93 3.13946 -0.00000 0.00000 0.00001 0.00001 3.13947 D94 -0.00162 -0.00000 0.00000 0.00001 0.00001 -0.00161 D95 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D96 3.14094 0.00000 0.00001 -0.00000 0.00001 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00001 -0.00000 0.00001 3.13907 D100 -0.00166 0.00000 0.00001 0.00000 0.00001 -0.00165 D101 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00001 -0.00000 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.069354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662774 5.297892 7.303269 2 9 0 -1.115659 7.886262 3.839740 3 9 0 3.871823 9.625145 3.880072 4 8 0 3.127809 5.625995 4.908686 5 1 0 3.270965 5.387741 3.971082 6 7 0 5.252093 7.466602 0.949522 7 7 0 4.356871 6.058987 2.460715 8 7 0 4.951677 7.099801 3.082342 9 7 0 2.052641 7.546165 8.478875 10 7 0 -0.381617 9.414856 15.449896 11 6 0 4.559926 6.325018 1.182995 12 6 0 5.477040 7.928143 2.168086 13 6 0 4.940459 7.187649 4.534603 14 6 0 3.542851 6.931919 5.064731 15 6 0 2.414106 8.001711 4.925873 16 6 0 1.062378 7.494010 4.595243 17 6 0 0.109770 8.335832 4.151007 18 6 0 0.327078 9.769080 4.247043 19 6 0 1.611701 10.168285 4.193219 20 6 0 2.643254 9.340756 4.360003 21 6 0 3.073819 7.582692 6.296103 22 6 0 2.299692 6.919843 7.366327 23 6 0 1.022724 5.519466 8.877759 24 6 0 1.327023 6.766066 9.352719 25 6 0 0.954259 7.320392 10.668130 26 6 0 0.240996 6.558373 11.603397 27 6 0 -0.105508 7.092106 12.834217 28 6 0 0.262434 8.406698 13.146018 29 6 0 0.975768 9.178351 12.222483 30 6 0 1.316735 8.633828 10.993417 31 6 0 -0.094418 8.965077 14.422133 32 1 0 4.195864 5.673605 0.401785 33 1 0 5.998569 8.836202 2.433873 34 1 0 0.841143 6.442044 4.726795 35 1 0 -0.510017 10.399719 4.541383 36 1 0 3.695187 8.382512 6.686656 37 1 0 0.469750 4.725223 9.357354 38 1 0 -0.047728 5.538387 11.374890 39 1 0 -0.657269 6.498906 13.554559 40 1 0 1.257647 10.195533 12.470342 41 1 0 1.868600 9.222114 10.270242 42 1 0 5.320228 8.165828 4.818361 43 1 0 5.591562 6.411185 4.945053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139590 0.000000 3 F 5.943340 5.282074 0.000000 4 O 2.826306 4.925289 4.195808 0.000000 5 H 3.701057 5.049983 4.280760 0.977937 0.000000 6 N 7.612925 7.005551 3.892632 4.855451 4.168496 7 N 5.593545 5.932051 3.868763 2.773200 1.977617 8 N 5.646236 6.164798 2.860039 2.972227 2.558476 9 N 2.566861 5.628087 5.364752 4.193958 5.144250 10 N 9.353954 11.733334 12.328698 11.738341 12.701267 11 C 6.848812 6.458176 4.317238 4.052205 3.211438 12 C 6.916426 6.801460 2.896107 4.281316 3.817225 13 C 4.688274 6.135753 2.740763 2.421653 2.518816 14 C 3.348998 4.910508 2.960592 1.379148 1.911669 15 C 3.677927 3.694895 2.419540 2.480664 2.911816 16 C 3.537911 2.338481 3.598081 2.802451 3.115093 17 C 4.645176 1.341892 3.986073 4.126240 4.326288 18 C 5.578182 2.406738 3.566595 5.044504 5.285713 19 C 5.778906 3.573663 2.345466 4.841785 5.065186 20 C 5.095970 4.063945 1.349293 3.786199 4.021394 21 C 2.868055 4.865963 3.262764 2.399272 3.203498 22 C 1.743664 5.003539 4.684467 2.898245 3.849468 23 C 1.713995 5.962889 7.067591 4.494027 5.398835 24 C 2.543326 6.133064 6.678338 4.928694 5.885636 25 C 3.989334 7.157631 7.739625 6.384865 7.345252 26 C 4.701209 7.992382 9.068503 7.349978 8.294777 27 C 6.077616 9.085797 10.119889 8.684346 9.636421 28 C 6.764861 9.422145 10.018486 9.154034 10.116562 29 C 6.303063 8.735785 8.842091 8.410835 9.366017 30 C 4.986522 7.592792 7.623048 7.025027 7.979304 31 C 8.198426 10.686150 11.282810 10.584795 11.547623 32 H 7.361263 6.702810 5.274292 4.631972 3.698248 33 H 7.418206 7.313760 2.690162 4.967031 4.657759 34 H 2.936390 2.588765 4.475946 2.434721 2.754396 35 H 6.194972 2.678912 4.498646 6.013080 6.304046 36 H 3.745103 5.612079 3.074451 3.328886 4.064845 37 H 2.443465 6.553606 8.098392 5.259973 6.107181 38 H 4.422867 7.964389 9.393443 7.204409 8.114974 39 H 6.775224 9.824082 11.130218 9.478392 10.416753 40 H 7.130894 9.244057 8.997332 9.030882 9.970242 41 H 4.923902 7.213991 6.708920 6.577535 7.506562 42 H 5.270369 6.515865 2.260060 3.356429 3.554593 43 H 4.715504 6.955888 3.797529 2.586103 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613578 6.142167 0.000000 10 N 15.677858 14.227928 13.666013 7.616611 0.000000 11 C 1.355293 1.320823 2.088366 7.810732 15.411372 12 C 1.322316 2.198671 1.340903 7.190165 14.592486 13 C 3.609396 2.432173 1.454960 4.901561 12.346196 14 C 4.488022 2.864531 2.437794 3.775500 11.376207 15 C 4.914457 3.691275 3.263635 3.600278 10.980351 16 C 5.553895 4.179615 4.191767 4.008233 11.117476 17 C 6.119523 5.106758 5.110174 4.809237 11.360926 18 C 6.358524 5.761509 5.465208 5.082058 11.230834 19 C 5.574327 5.236779 4.669591 5.043490 11.456603 20 C 4.685070 4.160984 3.461664 4.531499 11.495262 21 C 5.774451 4.321817 3.753371 2.410110 9.954335 22 C 7.084562 5.388700 5.041621 1.300413 8.874604 23 C 9.194338 7.251626 7.177813 2.308104 7.767832 24 C 9.301110 7.561723 7.250319 1.377926 6.863753 25 C 10.627517 8.973883 8.577424 2.459727 5.388564 26 C 11.808515 10.038847 9.751515 3.744387 4.831428 27 C 13.041861 11.339740 10.985184 4.881884 3.509014 28 C 13.211170 11.681261 11.179202 5.072237 2.595965 29 C 12.177713 10.791404 10.181867 4.223540 3.509220 30 C 10.850314 9.416965 8.840314 2.836811 4.832660 31 C 14.571955 13.089493 12.551223 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563835 16.167744 33 H 2.153214 3.226270 2.128752 7.333252 14.507187 34 H 5.896948 4.200261 4.475864 4.094498 11.194537 35 H 7.396388 6.845270 6.545866 5.496711 10.953634 36 H 6.014778 4.867768 4.026810 2.570891 9.720105 37 H 10.053736 8.028216 8.068585 3.351863 7.735409 38 H 11.853035 9.956607 9.808080 4.102393 5.634196 39 H 13.955070 12.182303 11.894902 5.848328 3.488703 40 H 12.495278 11.265381 10.552912 4.856231 3.489181 41 H 10.070039 8.785532 8.104042 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945752 12.128505 43 H 4.146495 2.796505 2.086466 5.128356 12.452013 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058404 3.622720 1.516490 0.000000 15 C 4.628712 4.122180 2.682956 1.561346 0.000000 16 C 5.024223 5.056560 3.890636 2.586331 1.481298 17 C 5.714574 5.736355 4.980063 3.819936 2.453980 18 C 6.258350 5.850916 5.294314 4.365695 2.817816 19 C 5.702997 4.905124 4.481224 3.868196 2.423774 20 C 4.781389 3.851015 3.153333 2.666161 1.471652 21 C 5.471209 4.789085 2.596784 1.469617 1.577444 22 C 6.610300 6.175267 3.881241 2.615901 2.671956 23 C 8.507062 8.406092 6.082309 4.783853 4.869794 24 C 8.797191 8.378068 6.037292 4.829518 4.722874 25 C 10.196048 9.647573 7.316254 6.184643 5.963964 26 C 11.282393 10.877386 8.511685 7.334571 7.169028 27 C 12.574008 12.067732 9.713625 8.584935 8.349716 28 C 12.880829 12.162900 9.875549 8.845525 8.506733 29 C 11.952321 11.086721 8.876101 7.929047 7.529530 30 C 10.587411 9.782260 7.545799 6.557546 6.198297 31 C 14.279621 13.501039 11.237103 10.243262 9.869130 32 H 1.080357 3.137542 4.463960 4.873689 5.390929 33 H 3.152845 1.080373 2.872350 4.071641 4.444639 34 H 5.138245 5.499730 4.171003 2.766479 2.224052 35 H 7.320264 6.898266 6.326542 5.359596 3.801154 36 H 5.938967 4.878414 2.758574 2.181299 2.210551 37 H 9.279495 9.328302 7.022087 5.721894 5.844136 38 H 11.212671 10.999966 8.625057 7.392720 7.329285 39 H 13.427768 13.012465 10.638070 9.481861 9.281487 40 H 12.381039 11.361374 9.251293 8.409304 7.941616 41 H 9.910321 8.963266 6.817105 5.928361 5.509015 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901894 3.166358 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635656 3.735538 4.064914 3.639396 2.650408 22 C 3.088611 4.139936 4.662541 4.592856 3.875157 23 C 4.715967 5.577418 6.323501 6.625959 6.135022 24 C 4.820116 5.568095 6.007155 6.186807 5.769637 25 C 6.076331 6.649600 6.900709 7.104028 6.835719 26 C 7.117887 7.662552 8.026954 8.355899 8.122762 27 C 8.331038 8.774471 9.005158 9.331588 9.188277 28 C 8.636474 8.996586 9.002890 9.223683 9.150674 29 C 7.811485 8.161404 8.023552 8.115015 8.038997 30 C 6.503885 6.954434 6.912437 6.977411 6.801587 31 C 10.003498 10.292408 10.215504 10.439791 10.434675 32 H 5.542355 6.151446 6.821029 6.423007 5.614810 33 H 5.553285 6.154419 6.026911 4.910637 3.901627 34 H 1.082997 2.110182 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162514 3.331278 36 H 3.477805 4.391687 4.383884 3.707712 2.727290 37 H 5.540315 6.346033 7.181652 7.589419 7.141484 38 H 7.142858 7.748226 8.297316 8.704371 8.420692 39 H 9.176970 9.611943 9.914274 10.307632 10.173959 40 H 8.327877 8.601596 8.286764 8.284737 8.272131 41 H 5.986815 6.428377 6.241345 6.155603 5.961971 42 H 4.316296 5.255772 5.275260 4.260729 2.959179 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019855 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450115 6.306028 5.208856 4.267803 2.792600 29 C 6.486133 5.516872 4.957501 3.765375 2.422496 30 C 5.124158 4.130343 3.776466 2.486067 1.400826 31 C 8.830689 7.726521 6.622712 5.705707 4.230513 32 H 6.296554 7.324850 9.051780 9.462713 10.891178 33 H 5.004225 6.456255 8.791100 8.601118 9.774750 34 H 2.957812 3.053324 4.256128 4.662644 6.006976 35 H 4.884523 5.290020 6.705992 6.302945 7.011662 36 H 1.085515 2.132783 4.487764 3.915226 4.949033 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716963 2.736113 2.163107 39 H 8.232909 6.871319 5.064991 4.654487 3.406367 40 H 6.945980 6.153614 5.901477 4.635259 3.406823 41 H 4.464755 3.730820 4.045258 2.677187 2.147296 42 H 2.751386 4.143459 6.476919 6.202050 7.348214 43 H 3.088170 4.117975 6.093901 6.143269 7.421917 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912175 13.231755 13.614594 12.742887 11.368157 33 H 11.064282 12.184777 12.158856 11.007383 9.758398 34 H 6.903721 8.188347 8.664762 7.980654 6.655874 35 H 8.074157 8.937284 8.866147 7.918244 6.934273 36 H 6.279591 7.341863 7.314899 6.218841 4.926296 37 H 2.908175 4.245190 5.286797 5.319340 4.321028 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626657 9.738862 9.746239 8.644105 7.374164 43 H 8.543054 9.754956 9.981859 9.051174 7.732852 31 32 33 34 35 31 C 0.000000 32 H 15.026991 0.000000 33 H 13.448401 4.169070 0.000000 34 H 10.061836 5.527239 6.130948 0.000000 35 H 9.993005 7.849697 7.017682 4.186072 0.000000 36 H 8.633545 6.862103 4.857733 3.968884 5.133718 37 H 6.629226 9.746054 9.767424 4.952523 7.506893 38 H 4.585855 11.765858 11.286057 6.767855 8.398994 39 H 2.674226 14.043842 13.169389 8.954211 9.822188 40 H 2.674246 13.218586 11.182792 8.615374 8.126175 41 H 4.599750 10.742185 8.866468 6.286038 6.313826 42 H 11.053941 5.194374 2.568138 4.800211 6.249699 43 H 11.343182 4.809708 3.514597 4.755531 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235950 0.000000 39 H 8.346253 4.693896 2.458677 0.000000 40 H 6.532968 6.343167 4.959136 4.302032 0.000000 41 H 4.108947 4.797101 4.296791 4.958086 2.482185 42 H 2.485605 7.481133 8.871667 10.715888 8.898150 43 H 3.242769 6.967340 8.596870 10.638570 9.472807 41 42 43 41 H 0.000000 42 H 6.538538 0.000000 43 H 7.079506 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276379 0.0637321 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3646260267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000115 -0.000085 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 935 779. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 0.000000096 -0.000001153 2 9 0.000000047 0.000001981 -0.000000081 3 9 0.000000544 0.000001020 0.000001111 4 8 -0.000000433 0.000000971 -0.000000513 5 1 -0.000000163 0.000001106 -0.000001164 6 7 0.000000165 0.000001976 0.000000265 7 7 0.000000004 0.000001711 -0.000000515 8 7 0.000000025 0.000001286 -0.000000234 9 7 -0.000000128 -0.000000840 -0.000000127 10 7 -0.000000220 -0.000003657 0.000000616 11 6 0.000000120 0.000002293 -0.000000718 12 6 0.000000532 0.000001775 0.000000732 13 6 0.000000026 0.000000612 0.000000152 14 6 0.000000180 0.000000484 -0.000000422 15 6 0.000000107 0.000001075 0.000000193 16 6 0.000000279 0.000001144 -0.000000074 17 6 0.000000562 0.000002193 0.000000199 18 6 0.000000402 0.000001173 0.000000936 19 6 0.000000662 0.000001477 0.000001176 20 6 0.000000609 0.000001148 0.000000819 21 6 -0.000000220 -0.000000113 0.000000226 22 6 0.000000032 -0.000000191 -0.000000362 23 6 -0.000000553 -0.000000793 -0.000001088 24 6 -0.000000167 -0.000001016 -0.000000495 25 6 -0.000000187 -0.000001556 -0.000000226 26 6 -0.000000594 -0.000001761 -0.000000249 27 6 -0.000000365 -0.000002534 -0.000000588 28 6 -0.000000274 -0.000002522 0.000000271 29 6 -0.000000067 -0.000002446 0.000000762 30 6 -0.000000085 -0.000001659 0.000000434 31 6 -0.000000151 -0.000002962 0.000000532 32 1 0.000000030 0.000002713 -0.000000809 33 1 0.000000510 0.000001443 0.000000762 34 1 -0.000000112 0.000001290 -0.000000621 35 1 0.000000748 0.000001732 0.000001180 36 1 0.000000176 -0.000000171 0.000000362 37 1 -0.000000644 -0.000000881 -0.000001541 38 1 -0.000000766 -0.000001678 -0.000001078 39 1 -0.000000656 -0.000002652 -0.000000706 40 1 0.000000144 -0.000002416 0.000001155 41 1 0.000000047 -0.000001550 0.000000812 42 1 0.000000275 0.000000409 0.000000424 43 1 -0.000000074 0.000000292 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000096 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 63 DE= 1.36D-11 DEPred=-6.07D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00006 0.00099 0.00128 0.00215 0.00676 Eigenvalues --- 0.01085 0.01265 0.01519 0.01546 0.01736 Eigenvalues --- 0.01798 0.01841 0.01945 0.01997 0.02063 Eigenvalues --- 0.02091 0.02116 0.02138 0.02148 0.02166 Eigenvalues --- 0.02183 0.02207 0.02214 0.02279 0.02345 Eigenvalues --- 0.02440 0.02512 0.02553 0.02606 0.02784 Eigenvalues --- 0.03130 0.03324 0.04065 0.05234 0.05490 Eigenvalues --- 0.05812 0.05926 0.06690 0.06806 0.07380 Eigenvalues --- 0.08315 0.08378 0.09189 0.10016 0.12357 Eigenvalues --- 0.13131 0.14918 0.15500 0.15740 0.15974 Eigenvalues --- 0.15996 0.16003 0.16014 0.16073 0.16257 Eigenvalues --- 0.16476 0.16783 0.17909 0.19480 0.20345 Eigenvalues --- 0.21962 0.22192 0.22732 0.22885 0.23793 Eigenvalues --- 0.23925 0.24068 0.24543 0.24768 0.24984 Eigenvalues --- 0.25202 0.25907 0.27160 0.27831 0.28413 Eigenvalues --- 0.29939 0.30226 0.31131 0.32540 0.32777 Eigenvalues --- 0.32933 0.33520 0.34390 0.34737 0.34995 Eigenvalues --- 0.35064 0.35257 0.35333 0.35376 0.35439 Eigenvalues --- 0.35476 0.35558 0.35642 0.35943 0.35981 Eigenvalues --- 0.36273 0.37133 0.38924 0.39876 0.42342 Eigenvalues --- 0.42665 0.43477 0.45804 0.45853 0.46691 Eigenvalues --- 0.46726 0.47597 0.48313 0.49391 0.49991 Eigenvalues --- 0.50771 0.51450 0.51910 0.52468 0.53707 Eigenvalues --- 0.55111 0.56599 0.57149 0.58489 0.61374 Eigenvalues --- 0.64667 0.68166 1.29799 Eigenvalue 1 is 6.02D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50576 0.50467 0.47817 0.47708 0.06091 D92 D83 D4 D99 D84 1 0.05982 0.05799 -0.04893 -0.04626 0.03152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.17549495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95331 0.04669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54980 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00001 0.00001 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00001 0.00001 -0.00850 D4 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64379 D7 2.86326 -0.00000 0.00000 0.00000 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 0.00000 -0.00000 -0.00000 -0.00000 -0.82766 D21 -2.98107 0.00000 -0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 0.00000 -0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92466 -0.00000 -0.00000 -0.00000 -0.00000 -1.92466 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 0.00002 0.00002 -3.13969 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45052 -0.00000 -0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00001 0.00001 2.87682 D51 2.30128 0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48635 0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22669 0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20717 D60 -2.55908 0.00000 -0.00000 0.00001 0.00001 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43676 D71 -0.26980 -0.00000 0.00000 -0.00001 -0.00001 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00001 -0.00001 2.65754 D73 2.74809 -0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11259 0.00000 -0.00000 0.00010 0.00009 -0.11249 D76 3.01603 0.00000 -0.00000 0.00010 0.00010 3.01613 D77 1.20734 0.00000 -0.00000 0.00009 0.00009 1.20743 D78 -1.94723 0.00000 -0.00000 0.00009 0.00009 -1.94714 D79 -2.72970 0.00000 -0.00000 0.00008 0.00008 -2.72962 D80 0.39892 0.00000 -0.00000 0.00008 0.00008 0.39900 D81 0.00698 -0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13708 -0.00000 -0.00000 -0.00002 -0.00002 -3.13710 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11816 -0.00000 0.00001 -0.00000 0.00000 -3.11816 D86 0.02442 -0.00000 0.00001 0.00001 0.00001 0.02444 D87 0.02600 0.00000 0.00001 0.00001 0.00002 0.02602 D88 -3.11460 0.00000 0.00001 0.00002 0.00003 -3.11457 D89 -3.13903 0.00000 0.00000 0.00001 0.00001 -3.13902 D90 0.00426 0.00000 0.00000 0.00001 0.00001 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 D93 3.13947 -0.00000 -0.00000 -0.00001 -0.00001 3.13946 D94 -0.00161 -0.00000 -0.00000 -0.00001 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00001 0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-4.272567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662940 5.297820 7.303319 2 9 0 -1.115654 7.886356 3.839937 3 9 0 3.871871 9.625133 3.880099 4 8 0 3.127812 5.625979 4.908662 5 1 0 3.270935 5.387740 3.971048 6 7 0 5.251983 7.466616 0.949457 7 7 0 4.356790 6.058992 2.460659 8 7 0 4.951640 7.099784 3.082282 9 7 0 2.052703 7.546133 8.478880 10 7 0 -0.381863 9.414946 15.449762 11 6 0 4.559801 6.325043 1.182936 12 6 0 5.476986 7.928132 2.168021 13 6 0 4.940481 7.187602 4.534546 14 6 0 3.542886 6.931892 5.064719 15 6 0 2.414159 8.001710 4.925921 16 6 0 1.062407 7.494043 4.595339 17 6 0 0.109798 8.335893 4.151157 18 6 0 0.327142 9.769133 4.247210 19 6 0 1.611771 10.168315 4.193335 20 6 0 2.643313 9.340761 4.360067 21 6 0 3.073911 7.582649 6.296120 22 6 0 2.299794 6.919797 7.366350 23 6 0 1.022864 5.519402 8.877797 24 6 0 1.327103 6.766025 9.352732 25 6 0 0.954280 7.320374 10.668118 26 6 0 0.241036 6.558350 11.603394 27 6 0 -0.105533 7.092109 12.834185 28 6 0 0.262322 8.406735 13.145945 29 6 0 0.975637 9.178394 12.222401 30 6 0 1.316670 8.633844 10.993365 31 6 0 -0.094603 8.965143 14.422026 32 1 0 4.195696 5.673651 0.401727 33 1 0 5.998542 8.836176 2.433803 34 1 0 0.841155 6.442081 4.726889 35 1 0 -0.509925 10.399787 4.541598 36 1 0 3.695307 8.382450 6.686667 37 1 0 0.469913 4.725147 9.357399 38 1 0 -0.047625 5.538339 11.374919 39 1 0 -0.657281 6.498904 13.554533 40 1 0 1.257448 10.195602 12.470227 41 1 0 1.868518 9.222137 10.270183 42 1 0 5.320284 8.165766 4.818310 43 1 0 5.591581 6.411114 4.944954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139661 0.000000 3 F 5.943354 5.282080 0.000000 4 O 2.826291 4.925290 4.195807 0.000000 5 H 3.701048 5.049994 4.280759 0.977937 0.000000 6 N 7.612914 7.005559 3.892630 4.855445 4.168488 7 N 5.593529 5.932058 3.868762 2.773194 1.977609 8 N 5.646218 6.164803 2.860036 2.972223 2.558470 9 N 2.566861 5.627968 5.364736 4.193961 5.144249 10 N 9.353955 11.732990 12.328646 11.738351 12.701267 11 C 6.848801 6.458184 4.317237 4.052199 3.211430 12 C 6.916413 6.801467 2.896104 4.281312 3.817219 13 C 4.688247 6.135757 2.740764 2.421652 2.518813 14 C 3.348988 4.910508 2.960592 1.379148 1.911669 15 C 3.677958 3.694895 2.419539 2.480664 2.911818 16 C 3.537964 2.338481 3.598083 2.802451 3.115100 17 C 4.645241 1.341892 3.986077 4.126240 4.326296 18 C 5.578243 2.406737 3.566597 5.044502 5.285716 19 C 5.778957 3.573664 2.345467 4.841785 5.065188 20 C 5.096002 4.063947 1.349294 3.786199 4.021396 21 C 2.868054 4.865956 3.262766 2.399272 3.203499 22 C 1.743665 5.003510 4.684466 2.898243 3.849466 23 C 1.713994 5.962865 7.067592 4.494018 5.398828 24 C 2.543326 6.132953 6.678327 4.928694 5.885633 25 C 3.989335 7.157444 7.739602 6.384869 7.345250 26 C 4.701213 7.992213 9.068485 7.349982 8.294777 27 C 6.077619 9.085574 10.119862 8.684352 9.636420 28 C 6.764863 9.421858 10.018445 9.154042 10.116562 29 C 6.303063 8.735477 8.842044 8.410844 9.366017 30 C 4.986522 7.592527 7.623009 7.025034 7.979303 31 C 8.198427 10.685828 11.282762 10.584804 11.547623 32 H 7.361255 6.702820 5.274291 4.631966 3.698240 33 H 7.418193 7.313765 2.690159 4.967029 4.657754 34 H 2.936436 2.588767 4.475949 2.434721 2.754408 35 H 6.195039 2.678912 4.498645 6.013078 6.304050 36 H 3.745093 5.612070 3.074453 3.328887 4.064846 37 H 2.443464 6.553598 8.098395 5.259962 6.107171 38 H 4.422873 7.964284 9.393437 7.204413 8.114975 39 H 6.775227 9.823873 11.130193 9.478397 10.416753 40 H 7.130893 9.243708 8.997274 9.030891 9.970241 41 H 4.923902 7.213713 6.708874 6.577544 7.506562 42 H 5.270346 6.515872 2.260065 3.356429 3.554590 43 H 4.715456 6.955890 3.797531 2.586099 2.716833 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142177 0.000000 10 N 15.677851 14.227932 13.666045 7.616611 0.000000 11 C 1.355293 1.320823 2.088367 7.810723 15.411355 12 C 1.322316 2.198672 1.340903 7.190172 14.592511 13 C 3.609396 2.432172 1.454959 4.901590 12.346269 14 C 4.488019 2.864528 2.437792 3.775504 11.376218 15 C 4.914451 3.691271 3.263631 3.600239 10.980264 16 C 5.553895 4.179616 4.191767 4.008152 11.117296 17 C 6.119525 5.106761 5.110176 4.809135 11.360658 18 C 6.358523 5.761508 5.465205 5.081960 11.230552 19 C 5.574321 5.236776 4.669587 5.043426 11.456408 20 C 4.685065 4.160981 3.461660 4.531459 11.495152 21 C 5.774449 4.321814 3.753370 2.410112 9.954337 22 C 7.084557 5.388694 5.041619 1.300413 8.874604 23 C 9.194327 7.251612 7.177805 2.308104 7.767834 24 C 9.301104 7.561718 7.250325 1.377927 6.863754 25 C 10.627511 8.973881 8.577438 2.459728 5.388565 26 C 11.808510 10.038845 9.751528 3.744388 4.831427 27 C 13.041855 11.339740 10.985202 4.881885 3.509013 28 C 13.211164 11.681263 11.179229 5.072238 2.595965 29 C 12.177708 10.791407 10.181895 4.223540 3.509220 30 C 10.850308 9.416967 8.840339 2.836811 4.832660 31 C 14.571948 13.089496 12.551252 6.476534 1.158051 32 H 2.151854 2.100866 3.129006 8.563819 16.167705 33 H 2.153213 3.226270 2.128752 7.333267 14.507230 34 H 5.896954 4.200268 4.475868 4.094413 11.194360 35 H 7.396387 6.845270 6.545863 5.496598 10.953280 36 H 6.014779 4.867768 4.026810 2.570915 9.720143 37 H 10.053722 8.028200 8.068574 3.351863 7.735413 38 H 11.853031 9.956605 9.808088 4.102397 5.634194 39 H 13.955063 12.182301 11.894919 5.848329 3.488703 40 H 12.495271 11.265386 10.552946 4.856230 3.489182 41 H 10.070035 8.785536 8.104070 2.460016 5.650613 42 H 3.932111 3.305349 2.070268 4.945787 12.128590 43 H 4.146493 2.796501 2.086466 5.128407 12.452149 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481697 2.537058 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628707 4.122176 2.682955 1.561346 0.000000 16 C 5.024223 5.056561 3.890637 2.586331 1.481298 17 C 5.714576 5.736359 4.980067 3.819936 2.453980 18 C 6.258349 5.850915 5.294314 4.365692 2.817813 19 C 5.702992 4.905120 4.481226 3.868197 2.423775 20 C 4.781385 3.851012 3.153335 2.666161 1.471652 21 C 5.471206 4.789085 2.596785 1.469616 1.577445 22 C 6.610293 6.175266 3.881245 2.615900 2.671949 23 C 8.507048 8.406086 6.082306 4.783848 4.869793 24 C 8.797180 8.378072 6.037313 4.829520 4.722845 25 C 10.196035 9.647584 7.316292 6.184648 5.963916 26 C 11.282381 10.877396 8.511719 7.334577 7.168989 27 C 12.573994 12.067746 9.713670 8.584942 8.349662 28 C 12.880814 12.162919 9.875609 8.845535 8.506659 29 C 11.952306 11.086742 8.876168 7.929057 7.529446 30 C 10.587397 9.782278 7.545858 6.557555 6.198222 31 C 14.279605 13.501060 11.237170 10.243272 9.869048 32 H 1.080357 3.137543 4.463960 4.873687 5.390924 33 H 3.152846 1.080373 2.872352 4.071641 4.444635 34 H 5.138252 5.499735 4.171004 2.766478 2.224051 35 H 7.320264 6.898264 6.326540 5.359592 3.801150 36 H 5.938967 4.878417 2.758577 2.181299 2.210550 37 H 9.279477 9.328293 7.022078 5.721887 5.844139 38 H 11.212662 10.999973 8.625079 7.392725 7.329267 39 H 13.427754 13.012477 10.638111 9.481868 9.281439 40 H 12.381022 11.361399 9.251370 8.409315 7.941518 41 H 9.910308 8.963287 6.817171 5.928371 5.508929 42 H 4.145183 2.665531 1.087004 2.177683 2.912741 43 H 3.901892 3.166360 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416163 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733515 2.358153 1.332938 0.000000 21 C 2.635651 3.735534 4.064909 3.639399 2.650410 22 C 3.088590 4.139913 4.662522 4.592850 3.875153 23 C 4.715953 5.577404 6.323494 6.625963 6.135024 24 C 4.820048 5.568007 6.007074 6.186759 5.769608 25 C 6.076223 6.649451 6.900563 7.103933 6.835663 26 C 7.117795 7.662423 8.026829 8.355821 8.122717 27 C 8.330919 8.774299 9.004987 9.331477 9.188213 28 C 8.636319 8.996360 9.002656 9.223525 9.150583 29 C 7.811314 8.161155 8.023290 8.114832 8.038892 30 C 6.503732 6.954217 6.912211 6.977256 6.801496 31 C 10.003328 10.292156 10.215241 10.439610 10.434572 32 H 5.542356 6.151449 6.821028 6.423002 5.614806 33 H 5.553286 6.154421 6.026909 4.910631 3.901623 34 H 1.082997 2.110184 3.400526 3.842311 3.432882 35 H 3.304310 2.190013 1.088609 2.162513 3.331276 36 H 3.477798 4.391681 4.383877 3.707714 2.727291 37 H 5.540311 6.346032 7.181658 7.589432 7.141491 38 H 7.142804 7.748149 8.297247 8.704333 8.420671 39 H 9.176861 9.611785 9.914118 10.307531 10.173901 40 H 8.327684 8.601311 8.286456 8.284518 8.272005 41 H 5.986649 6.428141 6.241093 6.155425 5.961866 42 H 4.316300 5.255779 5.275264 4.260735 2.959185 43 H 4.669944 5.863859 6.283109 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614013 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540365 1.475310 0.000000 26 C 6.102584 4.724582 3.019860 2.507619 1.401478 27 C 7.286685 5.975994 4.404508 3.778794 2.422221 28 C 7.450118 6.306028 5.208859 4.267804 2.792600 29 C 6.486135 5.516872 4.957503 3.765375 2.422496 30 C 5.124160 4.130342 3.776467 2.486068 1.400827 31 C 8.830691 7.726521 6.622714 5.705708 4.230514 32 H 6.296550 7.324841 9.051763 9.462695 10.891154 33 H 5.004227 6.456258 8.791099 8.601130 9.774772 34 H 2.957801 3.053293 4.256100 4.662565 6.006862 35 H 4.884516 5.289998 6.705984 6.302849 7.011485 36 H 1.085515 2.132787 4.487767 3.915243 4.949059 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302173 4.846383 2.716970 2.736116 2.163108 39 H 8.232912 6.871320 5.064995 4.654488 3.406367 40 H 6.945981 6.153612 5.901478 4.635259 3.406823 41 H 4.464758 3.730819 4.045259 2.677187 2.147297 42 H 2.751389 4.143466 6.476921 6.202077 7.348260 43 H 3.088172 4.117982 6.093897 6.143309 7.421988 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407660 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912152 13.231727 13.614561 12.742854 11.368128 33 H 11.064301 12.184803 12.158891 11.007421 9.758430 34 H 6.903621 8.188223 8.664608 7.980488 6.655724 35 H 8.074004 8.937072 8.865857 7.917918 6.933996 36 H 6.279613 7.341889 7.314933 6.218881 4.926334 37 H 2.908180 4.245195 5.286801 5.319342 4.321030 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626698 9.738916 9.746310 8.644185 7.374234 43 H 8.543116 9.755041 9.981972 9.051299 7.732960 31 32 33 34 35 31 C 0.000000 32 H 15.026954 0.000000 33 H 13.448440 4.169071 0.000000 34 H 10.061668 5.527247 6.130953 0.000000 35 H 9.992675 7.849698 7.017679 4.186071 0.000000 36 H 8.633581 6.862103 4.857737 3.968873 5.133707 37 H 6.629230 9.746034 9.767419 4.952505 7.506901 38 H 4.585854 11.765841 11.286072 6.767790 8.398909 39 H 2.674226 14.043814 13.169413 8.954096 9.821995 40 H 2.674246 13.218549 11.182836 8.615191 8.125790 41 H 4.599749 10.742156 8.866505 6.285881 6.313520 42 H 11.054021 5.194376 2.568142 4.800214 6.249701 43 H 11.343308 4.809704 3.514601 4.755530 7.300725 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639143 2.235959 0.000000 39 H 8.346277 4.693901 2.458675 0.000000 40 H 6.533012 6.343169 4.959135 4.302033 0.000000 41 H 4.108992 4.797102 4.296791 4.958086 2.482184 42 H 2.485611 7.481129 8.871694 10.715937 8.898242 43 H 3.242775 6.967327 8.596908 10.638648 9.472951 41 42 43 41 H 0.000000 42 H 6.538618 0.000000 43 H 7.079626 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276424 0.0637329 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3680612278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000081 -0.000030 0.000025 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1183 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000000003 -0.000001190 2 9 -0.000000103 0.000001925 -0.000000105 3 9 0.000000264 0.000000979 0.000001148 4 8 -0.000000215 0.000001013 -0.000000557 5 1 -0.000000246 0.000001188 -0.000001141 6 7 0.000000226 0.000002111 -0.000000238 7 7 -0.000000065 0.000001945 -0.000000341 8 7 0.000000336 0.000000769 -0.000000299 9 7 -0.000000045 -0.000000641 0.000000369 10 7 -0.000000163 -0.000003637 0.000000679 11 6 0.000000524 0.000002767 -0.000000514 12 6 0.000000060 0.000001460 0.000000570 13 6 -0.000000288 0.000000718 0.000000020 14 6 0.000000435 0.000000015 -0.000000175 15 6 -0.000000113 0.000001510 0.000000426 16 6 -0.000000053 0.000001070 -0.000000260 17 6 0.000001006 0.000001882 0.000000485 18 6 0.000000322 0.000001668 0.000000645 19 6 0.000000665 0.000001387 0.000001542 20 6 0.000001048 0.000000945 0.000000593 21 6 -0.000000091 0.000000131 0.000000055 22 6 -0.000000458 -0.000000629 -0.000000506 23 6 -0.000000694 -0.000000586 -0.000000855 24 6 -0.000000263 -0.000000818 -0.000000673 25 6 -0.000000374 -0.000001412 -0.000000134 26 6 -0.000000416 -0.000001958 -0.000000830 27 6 -0.000000513 -0.000002190 -0.000000314 28 6 -0.000000209 -0.000002811 0.000000190 29 6 -0.000000144 -0.000002200 0.000000782 30 6 -0.000000033 -0.000002065 0.000000286 31 6 -0.000000233 -0.000002942 0.000000699 32 1 0.000000076 0.000002683 -0.000000762 33 1 0.000000597 0.000001373 0.000000783 34 1 -0.000000109 0.000001306 -0.000000673 35 1 0.000000672 0.000001656 0.000001094 36 1 0.000000182 -0.000000155 0.000000456 37 1 -0.000000706 -0.000000850 -0.000001421 38 1 -0.000000549 -0.000001776 -0.000001201 39 1 -0.000000603 -0.000002601 -0.000000686 40 1 0.000000166 -0.000002493 0.000001194 41 1 0.000000186 -0.000001504 0.000000706 42 1 0.000000190 0.000000483 0.000000448 43 1 0.000000004 0.000000286 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 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 0.000000623 RMS 0.000000126 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 64 DE= -6.50D-11 DEPred=-4.27D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00006 0.00115 0.00187 0.00252 0.00696 Eigenvalues --- 0.01036 0.01152 0.01526 0.01544 0.01715 Eigenvalues --- 0.01810 0.01859 0.01959 0.01993 0.02069 Eigenvalues --- 0.02095 0.02122 0.02145 0.02163 0.02169 Eigenvalues --- 0.02184 0.02207 0.02216 0.02283 0.02345 Eigenvalues --- 0.02406 0.02513 0.02552 0.02595 0.02755 Eigenvalues --- 0.03115 0.03295 0.04084 0.05196 0.05613 Eigenvalues --- 0.05804 0.05937 0.06696 0.06811 0.07384 Eigenvalues --- 0.08265 0.08368 0.08995 0.09715 0.12506 Eigenvalues --- 0.13174 0.14420 0.15540 0.15630 0.15978 Eigenvalues --- 0.15998 0.16013 0.16037 0.16063 0.16207 Eigenvalues --- 0.16435 0.16800 0.17927 0.19248 0.20276 Eigenvalues --- 0.21990 0.22296 0.22683 0.22933 0.23725 Eigenvalues --- 0.23867 0.24047 0.24562 0.24717 0.24971 Eigenvalues --- 0.25060 0.25883 0.26929 0.27918 0.28563 Eigenvalues --- 0.29744 0.30088 0.30991 0.32481 0.32587 Eigenvalues --- 0.32858 0.33541 0.34401 0.34776 0.34995 Eigenvalues --- 0.35071 0.35253 0.35328 0.35377 0.35438 Eigenvalues --- 0.35477 0.35560 0.35646 0.35943 0.35984 Eigenvalues --- 0.36266 0.36976 0.38891 0.39878 0.42351 Eigenvalues --- 0.42665 0.43669 0.45823 0.45922 0.46501 Eigenvalues --- 0.46599 0.47645 0.48570 0.49133 0.49676 Eigenvalues --- 0.50724 0.51410 0.51811 0.52455 0.53947 Eigenvalues --- 0.55078 0.56528 0.57288 0.58534 0.61074 Eigenvalues --- 0.64657 0.67978 1.29835 Eigenvalue 1 is 5.94D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50914 0.50678 0.48005 0.47770 0.06167 D83 D92 D4 D99 D84 1 0.05966 0.05933 -0.04950 -0.04557 0.03175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.49965089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30444 0.69556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54980 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74947 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00001 -0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00001 -0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00001 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00000 -0.00000 -0.00001 1.64378 D7 2.86327 -0.00000 -0.00000 -0.00001 -0.00001 2.86326 D8 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D20 -0.82766 -0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98108 0.00000 0.00000 0.00001 0.00002 -2.98106 D22 1.22518 0.00000 0.00000 0.00001 0.00002 1.22520 D23 2.30569 -0.00000 -0.00000 0.00001 0.00001 2.30569 D24 0.15227 -0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00001 0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00001 0.00000 -0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 -0.00000 0.00001 0.07448 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 0.00001 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28796 0.00000 -0.00000 0.00001 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00001 0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00001 2.30128 D52 -0.82526 0.00000 -0.00000 0.00001 0.00000 -0.82525 D53 0.05978 0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00001 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00001 0.00000 0.00001 -0.26981 D72 2.65754 0.00000 0.00001 0.00000 0.00001 2.65755 D73 2.74810 -0.00000 -0.00001 0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00001 0.00000 -0.00001 -0.25174 D75 -0.11249 -0.00000 -0.00007 0.00004 -0.00003 -0.11252 D76 3.01613 -0.00000 -0.00007 0.00004 -0.00003 3.01610 D77 1.20743 0.00000 -0.00006 0.00004 -0.00002 1.20740 D78 -1.94714 -0.00000 -0.00006 0.00004 -0.00002 -1.94716 D79 -2.72962 -0.00000 -0.00006 0.00004 -0.00002 -2.72964 D80 0.39900 -0.00000 -0.00006 0.00003 -0.00002 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00001 -0.00001 0.00000 -3.13710 D83 -3.13995 -0.00000 -0.00000 0.00001 0.00000 -3.13995 D84 -0.00084 0.00000 0.00001 -0.00000 0.00001 -0.00083 D85 -3.11816 0.00000 -0.00000 0.00006 0.00005 -3.11810 D86 0.02444 0.00000 -0.00001 0.00006 0.00005 0.02449 D87 0.02602 0.00000 -0.00001 0.00006 0.00005 0.02607 D88 -3.11457 -0.00000 -0.00002 0.00007 0.00005 -3.11452 D89 -3.13902 -0.00000 -0.00001 0.00001 0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00001 0.00001 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00001 0.00001 -3.13832 D93 3.13946 0.00000 0.00001 -0.00001 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00001 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.142582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662881 5.297842 7.303302 2 9 0 -1.115649 7.886357 3.839875 3 9 0 3.871876 9.625128 3.880098 4 8 0 3.127798 5.625980 4.908666 5 1 0 3.270924 5.387740 3.971054 6 7 0 5.252019 7.466610 0.949478 7 7 0 4.356793 6.058996 2.460669 8 7 0 4.951649 7.099778 3.082299 9 7 0 2.052687 7.546139 8.478880 10 7 0 -0.381803 9.414920 15.449798 11 6 0 4.559822 6.325045 1.182948 12 6 0 5.477015 7.928121 2.168045 13 6 0 4.940474 7.187600 4.534563 14 6 0 3.542874 6.931893 5.064723 15 6 0 2.414148 8.001713 4.925911 16 6 0 1.062401 7.494046 4.595312 17 6 0 0.109799 8.335895 4.151111 18 6 0 0.327142 9.769136 4.247158 19 6 0 1.611773 10.168314 4.193304 20 6 0 2.643312 9.340760 4.360053 21 6 0 3.073886 7.582655 6.296117 22 6 0 2.299762 6.919807 7.366344 23 6 0 1.022814 5.519422 8.877785 24 6 0 1.327079 6.766035 9.352729 25 6 0 0.954274 7.320378 10.668123 26 6 0 0.241077 6.558334 11.603420 27 6 0 -0.105476 7.092086 12.834217 28 6 0 0.262349 8.406724 13.145966 29 6 0 0.975619 9.178401 12.222401 30 6 0 1.316636 8.633858 10.993358 31 6 0 -0.094557 8.965124 14.422055 32 1 0 4.195718 5.673659 0.401735 33 1 0 5.998580 8.836158 2.433834 34 1 0 0.841144 6.442084 4.726862 35 1 0 -0.509929 10.399792 4.541528 36 1 0 3.695281 8.382457 6.686667 37 1 0 0.469848 4.725174 9.357382 38 1 0 -0.047554 5.538312 11.374955 39 1 0 -0.657186 6.498866 13.554582 40 1 0 1.257408 10.195618 12.470219 41 1 0 1.868450 9.222165 10.270161 42 1 0 5.320273 8.165765 4.818328 43 1 0 5.591570 6.411114 4.944982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943349 5.282078 0.000000 4 O 2.826294 4.925288 4.195806 0.000000 5 H 3.701049 5.049982 4.280756 0.977937 0.000000 6 N 7.612920 7.005554 3.892625 4.855451 4.168496 7 N 5.593533 5.932038 3.868750 2.773197 1.977614 8 N 5.646223 6.164798 2.860033 2.972226 2.558475 9 N 2.566860 5.628008 5.364741 4.193960 5.144248 10 N 9.353954 11.733088 12.328663 11.738348 12.701266 11 C 6.848806 6.458167 4.317226 4.052204 3.211437 12 C 6.916419 6.801468 2.896106 4.281317 3.817225 13 C 4.688253 6.135754 2.740761 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911669 15 C 3.677950 3.694895 2.419540 2.480665 2.911816 16 C 3.537952 2.338481 3.598082 2.802450 3.115092 17 C 4.645228 1.341893 3.986075 4.126239 4.326286 18 C 5.578233 2.406737 3.566596 5.044502 5.285708 19 C 5.778945 3.573664 2.345466 4.841784 5.065182 20 C 5.095994 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003522 4.684466 2.898243 3.849465 23 C 1.713995 5.962880 7.067592 4.494020 5.398828 24 C 2.543326 6.132992 6.678330 4.928693 5.885632 25 C 3.989335 7.157505 7.739609 6.384867 7.345249 26 C 4.701210 7.992307 9.068496 7.349977 8.294774 27 C 6.077617 9.085676 10.119876 8.684347 9.636418 28 C 6.764862 9.421942 10.018458 9.154039 10.116560 29 C 6.303063 8.735532 8.842052 8.410843 9.366017 30 C 4.986522 7.592568 7.623014 7.025035 7.979303 31 C 8.198426 10.685921 11.282777 10.584801 11.547622 32 H 7.361259 6.702795 5.274277 4.631971 3.698247 33 H 7.418200 7.313777 2.690172 4.967034 4.657761 34 H 2.936425 2.588765 4.475949 2.434721 2.754400 35 H 6.195031 2.678912 4.498645 6.013080 6.304043 36 H 3.745095 5.612075 3.074451 3.328886 4.064844 37 H 2.443464 6.553606 8.098394 5.259964 6.107172 38 H 4.422869 7.964394 9.393449 7.204404 8.114970 39 H 6.775225 9.823993 11.130209 9.478391 10.416749 40 H 7.130894 9.243750 8.997281 9.030892 9.970242 41 H 4.923903 7.213723 6.708874 6.577547 7.506563 42 H 5.270351 6.515868 2.260060 3.356429 3.554593 43 H 4.715469 6.955889 3.797527 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142174 0.000000 10 N 15.677855 14.227930 13.666039 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190172 14.592507 13 C 3.609396 2.432174 1.454960 4.901581 12.346252 14 C 4.488022 2.864527 2.437794 3.775503 11.376216 15 C 4.914455 3.691265 3.263633 3.600249 10.980287 16 C 5.553896 4.179604 4.191767 4.008178 11.117345 17 C 6.119521 5.106743 5.110172 4.809170 11.360735 18 C 6.358517 5.761490 5.465202 5.081997 11.230637 19 C 5.574316 5.236760 4.669584 5.043449 11.456466 20 C 4.685063 4.160968 3.461658 4.531473 11.495185 21 C 5.774451 4.321811 3.753371 2.410111 9.954339 22 C 7.084560 5.388694 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767832 24 C 9.301107 7.561717 7.250323 1.377926 6.863754 25 C 10.627514 8.973880 8.577435 2.459728 5.388565 26 C 11.808513 10.038842 9.751520 3.744387 4.831427 27 C 13.041858 11.339737 10.985194 4.881884 3.509013 28 C 13.211167 11.681261 11.179223 5.072238 2.595965 29 C 12.177710 10.791406 10.181894 4.223542 3.509220 30 C 10.850310 9.416966 8.840338 2.836812 4.832661 31 C 14.571951 13.089494 12.551246 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167713 33 H 2.153213 3.226270 2.128753 7.333267 14.507225 34 H 5.896957 4.200259 4.475869 4.094438 11.194406 35 H 7.396379 6.845252 6.545860 5.496644 10.953390 36 H 6.014777 4.867764 4.026809 2.570908 9.720137 37 H 10.053729 8.028204 8.068578 3.351863 7.735410 38 H 11.853033 9.956600 9.808076 4.102394 5.634195 39 H 13.955067 12.182298 11.894908 5.848328 3.488703 40 H 12.495274 11.265386 10.552946 4.856232 3.489183 41 H 10.070037 8.785537 8.104073 2.460019 5.650614 42 H 3.932108 3.305348 2.070268 4.945776 12.128570 43 H 4.146494 2.796510 2.086467 5.128393 12.452117 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628704 4.122182 2.682956 1.561347 0.000000 16 C 5.024216 5.056566 3.890636 2.586331 1.481298 17 C 5.714561 5.736360 4.980064 3.819936 2.453980 18 C 6.258332 5.850917 5.294314 4.365695 2.817815 19 C 5.702977 4.905123 4.481223 3.868197 2.423774 20 C 4.781374 3.851015 3.153333 2.666161 1.471652 21 C 5.471205 4.789087 2.596785 1.469617 1.577444 22 C 6.610295 6.175269 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082306 4.783849 4.869793 24 C 8.797183 8.378072 6.037306 4.829519 4.722853 25 C 10.196038 9.647582 7.316281 6.184647 5.963929 26 C 11.282385 10.877392 8.511700 7.334573 7.169010 27 C 12.573998 12.067742 9.713650 8.584938 8.349685 28 C 12.880817 12.162916 9.875594 8.845533 8.506678 29 C 11.952308 11.086742 8.876160 7.929058 7.529458 30 C 10.587399 9.782278 7.545853 6.557556 6.198230 31 C 14.279608 13.501057 11.237154 10.243271 9.869069 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071645 4.444648 34 H 5.138247 5.499740 4.171004 2.766479 2.224051 35 H 7.320245 6.898266 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279485 9.328298 7.022080 5.721889 5.844138 38 H 11.212666 10.999966 8.625053 7.392718 7.329291 39 H 13.427759 13.012471 10.638087 9.481863 9.281466 40 H 12.381024 11.361399 9.251366 8.409317 7.941527 41 H 9.910309 8.963290 6.817174 5.928374 5.508929 42 H 4.145181 2.665528 1.087004 2.177682 2.912739 43 H 3.901898 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735536 4.064915 3.639400 2.650410 22 C 3.088598 4.139924 4.662534 4.592855 3.875156 23 C 4.715960 5.577415 6.323506 6.625967 6.135026 24 C 4.820070 5.568039 6.007107 6.186778 5.769618 25 C 6.076256 6.649500 6.900615 7.103965 6.835681 26 C 7.117844 7.662497 8.026907 8.355871 8.122745 27 C 8.330971 8.774380 9.005073 9.331533 9.188245 28 C 8.636362 8.996427 9.002729 9.223573 9.150611 29 C 7.811343 8.161200 8.023340 8.114864 8.038911 30 C 6.503753 6.954249 6.912247 6.977277 6.801509 31 C 10.003375 10.292229 10.215321 10.439664 10.434602 32 H 5.542344 6.151427 6.821004 6.422982 5.614791 33 H 5.553298 6.154433 6.026923 4.910646 3.901636 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383884 3.707715 2.727291 37 H 5.540314 6.346038 7.181664 7.589431 7.141490 38 H 7.142861 7.748236 8.297335 8.704390 8.420703 39 H 9.176921 9.611878 9.914217 10.307597 10.173938 40 H 8.327705 8.601344 8.286495 8.284542 8.272019 41 H 5.986654 6.428148 6.241103 6.155426 5.961867 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891160 33 H 5.004232 6.456261 8.791103 8.601130 9.774769 34 H 2.957804 3.053302 4.256110 4.662588 6.006894 35 H 4.884524 5.290015 6.706001 6.302892 7.011551 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716967 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945984 6.153614 5.901477 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202068 7.348246 43 H 3.088172 4.117981 6.093897 6.143297 7.421968 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912161 13.231736 13.614568 12.742857 11.368130 33 H 11.064295 12.184796 12.158887 11.007421 9.758431 34 H 6.903669 8.188273 8.664648 7.980515 6.655745 35 H 8.074103 8.937181 8.865951 7.917984 6.934045 36 H 6.279602 7.341879 7.314926 6.218878 4.926332 37 H 2.908178 4.245192 5.286798 5.319339 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738893 9.746292 8.644175 7.374227 43 H 8.543082 9.755004 9.981943 9.051283 7.732950 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061712 5.527239 6.130964 0.000000 35 H 9.992779 7.849671 7.017693 4.186072 0.000000 36 H 8.633574 6.862098 4.857738 3.968876 5.133717 37 H 6.629227 9.746042 9.767424 4.952510 7.506911 38 H 4.585855 11.765851 11.286061 6.767846 8.399019 39 H 2.674227 14.043826 13.169404 8.954154 9.822121 40 H 2.674246 13.218551 11.182838 8.615211 8.125842 41 H 4.599749 10.742155 8.866509 6.285886 6.313536 42 H 11.054001 5.194373 2.568139 4.800213 6.249701 43 H 11.343277 4.809712 3.514592 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639128 2.235957 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.533012 6.343166 4.959135 4.302033 0.000000 41 H 4.108996 4.797101 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871666 10.715909 8.898236 43 H 3.242773 6.967331 8.596864 10.638603 9.472942 41 42 43 41 H 0.000000 42 H 6.538620 0.000000 43 H 7.079630 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671711909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000058 0.000035 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3226 3191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000464 -0.000000144 -0.000001126 2 9 0.000000325 0.000002112 -0.000000049 3 9 0.000000588 0.000001155 0.000001043 4 8 -0.000000184 0.000000771 -0.000000939 5 1 -0.000000247 0.000001182 -0.000000949 6 7 0.000000384 0.000002299 0.000000178 7 7 -0.000000008 0.000001637 -0.000000606 8 7 0.000000183 0.000001287 0.000000071 9 7 -0.000000192 -0.000000652 -0.000000057 10 7 -0.000000201 -0.000003539 0.000000708 11 6 0.000000094 0.000002257 -0.000000379 12 6 0.000000346 0.000001613 0.000000211 13 6 0.000000065 0.000000599 -0.000000079 14 6 -0.000000091 0.000000611 -0.000000140 15 6 0.000000257 0.000000921 0.000000044 16 6 0.000000125 0.000001347 -0.000000113 17 6 0.000000179 0.000001612 0.000000233 18 6 0.000000665 0.000001579 0.000000910 19 6 0.000000682 0.000001590 0.000001163 20 6 0.000000392 0.000000944 0.000000995 21 6 0.000000148 0.000000135 0.000000025 22 6 -0.000000165 -0.000000272 -0.000000260 23 6 -0.000000515 -0.000000694 -0.000001087 24 6 -0.000000275 -0.000000996 -0.000000395 25 6 -0.000000306 -0.000001549 -0.000000192 26 6 -0.000000461 -0.000001882 -0.000000702 27 6 -0.000000480 -0.000002276 -0.000000326 28 6 -0.000000233 -0.000002609 0.000000289 29 6 -0.000000058 -0.000002301 0.000000683 30 6 -0.000000056 -0.000001809 0.000000447 31 6 -0.000000203 -0.000003200 0.000000490 32 1 0.000000045 0.000002693 -0.000000778 33 1 0.000000521 0.000001410 0.000000861 34 1 -0.000000082 0.000001265 -0.000000631 35 1 0.000000650 0.000001603 0.000001157 36 1 0.000000139 -0.000000181 0.000000514 37 1 -0.000000711 -0.000000824 -0.000001432 38 1 -0.000000647 -0.000001717 -0.000001130 39 1 -0.000000627 -0.000002598 -0.000000698 40 1 0.000000149 -0.000002483 0.000001188 41 1 0.000000133 -0.000001542 0.000000729 42 1 0.000000236 0.000000383 0.000000484 43 1 -0.000000098 0.000000264 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000030 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 65 DE= -1.41D-11 DEPred=-3.14D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00005 0.00133 0.00184 0.00267 0.00689 Eigenvalues --- 0.01076 0.01203 0.01522 0.01536 0.01730 Eigenvalues --- 0.01803 0.01849 0.01955 0.01996 0.02068 Eigenvalues --- 0.02097 0.02122 0.02147 0.02168 0.02184 Eigenvalues --- 0.02193 0.02208 0.02216 0.02284 0.02347 Eigenvalues --- 0.02430 0.02514 0.02552 0.02607 0.02761 Eigenvalues --- 0.03116 0.03306 0.04151 0.05181 0.05595 Eigenvalues --- 0.05813 0.05936 0.06677 0.06775 0.07389 Eigenvalues --- 0.08211 0.08352 0.09131 0.09725 0.12168 Eigenvalues --- 0.13064 0.14424 0.15460 0.15598 0.15979 Eigenvalues --- 0.15997 0.16012 0.16046 0.16094 0.16220 Eigenvalues --- 0.16465 0.16796 0.17958 0.19353 0.20302 Eigenvalues --- 0.21895 0.22163 0.22694 0.22983 0.23770 Eigenvalues --- 0.23874 0.24052 0.24569 0.24738 0.24950 Eigenvalues --- 0.25108 0.25859 0.26880 0.27957 0.28501 Eigenvalues --- 0.29756 0.30291 0.31086 0.32476 0.32591 Eigenvalues --- 0.33110 0.33502 0.34366 0.34651 0.34995 Eigenvalues --- 0.35081 0.35263 0.35339 0.35379 0.35440 Eigenvalues --- 0.35493 0.35558 0.35649 0.35944 0.35987 Eigenvalues --- 0.36344 0.37035 0.38609 0.39927 0.42360 Eigenvalues --- 0.42681 0.43653 0.45821 0.45913 0.46510 Eigenvalues --- 0.46732 0.47650 0.48314 0.49367 0.49688 Eigenvalues --- 0.50904 0.51417 0.51734 0.52480 0.53855 Eigenvalues --- 0.55084 0.56498 0.57055 0.58497 0.61087 Eigenvalues --- 0.64662 0.68093 1.29964 Eigenvalue 1 is 4.90D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50760 0.50481 0.47839 0.47560 0.06181 D90 D92 D4 D99 D84 1 0.06129 0.05851 -0.05139 -0.04492 0.03378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.27263596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17019 0.82981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 -0.00000 0.00001 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00001 0.00001 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00001 -0.00000 1.94956 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00001 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00001 3.13789 D5 -0.89811 -0.00000 0.00001 -0.00001 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00001 -0.00001 -0.00000 1.64378 D7 2.86326 0.00000 0.00001 -0.00001 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00001 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00001 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00001 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00001 0.00000 1.22520 D23 2.30569 -0.00000 -0.00001 0.00001 0.00000 2.30570 D24 0.15228 -0.00000 -0.00001 0.00001 0.00001 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00001 0.00001 -1.92464 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 -0.00000 0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00001 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 -0.00001 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00001 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00001 -0.82526 D53 0.05978 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00001 0.00000 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00001 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00001 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00001 0.00000 2.91615 D67 -2.83433 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00001 0.00001 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00001 0.00000 2.65755 D73 2.74810 0.00000 0.00001 -0.00001 -0.00000 2.74809 D74 -0.25174 -0.00000 0.00001 -0.00001 -0.00000 -0.25174 D75 -0.11252 -0.00000 0.00002 -0.00009 -0.00006 -0.11258 D76 3.01610 -0.00000 0.00002 -0.00009 -0.00006 3.01604 D77 1.20740 -0.00000 0.00002 -0.00008 -0.00006 1.20734 D78 -1.94716 -0.00000 0.00002 -0.00008 -0.00006 -1.94722 D79 -2.72964 -0.00000 0.00002 -0.00007 -0.00006 -2.72970 D80 0.39898 -0.00000 0.00002 -0.00007 -0.00006 0.39892 D81 0.00697 0.00000 -0.00000 0.00001 0.00001 0.00698 D82 -3.13710 0.00000 -0.00000 0.00002 0.00001 -3.13709 D83 -3.13995 0.00000 -0.00000 -0.00000 -0.00001 -3.13995 D84 -0.00083 0.00000 -0.00000 0.00001 0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00005 -0.00001 -0.00005 -3.11816 D86 0.02449 -0.00000 -0.00004 -0.00002 -0.00006 0.02443 D87 0.02607 -0.00000 -0.00004 -0.00002 -0.00006 0.02601 D88 -3.11452 -0.00000 -0.00004 -0.00003 -0.00007 -3.11459 D89 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00427 -0.00000 -0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00001 0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00001 0.00001 3.13946 D94 -0.00162 -0.00000 0.00000 0.00001 0.00001 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00001 -0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.925946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662782 5.297890 7.303272 2 9 0 -1.115659 7.886269 3.839752 3 9 0 3.871826 9.625142 3.880071 4 8 0 3.127807 5.625994 4.908686 5 1 0 3.270959 5.387741 3.971081 6 7 0 5.252094 7.466599 0.949519 7 7 0 4.356855 6.058993 2.460711 8 7 0 4.951672 7.099800 3.082339 9 7 0 2.052646 7.546164 8.478876 10 7 0 -0.381638 9.414861 15.449887 11 6 0 4.559914 6.325023 1.182992 12 6 0 5.477046 7.928136 2.168084 13 6 0 4.940459 7.187645 4.534601 14 6 0 3.542852 6.931917 5.064731 15 6 0 2.414109 8.001712 4.925875 16 6 0 1.062380 7.494013 4.595248 17 6 0 0.109772 8.335836 4.151014 18 6 0 0.327083 9.769084 4.247049 19 6 0 1.611707 10.168288 4.193221 20 6 0 2.643258 9.340756 4.360004 21 6 0 3.073823 7.582690 6.296104 22 6 0 2.299697 6.919842 7.366329 23 6 0 1.022732 5.519464 8.877762 24 6 0 1.327030 6.766064 9.352721 25 6 0 0.954263 7.320391 10.668131 26 6 0 0.241007 6.558369 11.603400 27 6 0 -0.105503 7.092103 12.834218 28 6 0 0.262427 8.406699 13.146015 29 6 0 0.975755 9.178355 12.222477 30 6 0 1.316728 8.633830 10.993414 31 6 0 -0.094432 8.965079 14.422126 32 1 0 4.195845 5.673615 0.401780 33 1 0 5.998583 8.836190 2.433872 34 1 0 0.841142 6.442048 4.726801 35 1 0 -0.510009 10.399726 4.541390 36 1 0 3.695194 8.382509 6.686655 37 1 0 0.469759 4.725221 9.357357 38 1 0 -0.047708 5.538379 11.374896 39 1 0 -0.657260 6.498900 13.554562 40 1 0 1.257626 10.195540 12.470333 41 1 0 1.868588 9.222119 10.270237 42 1 0 5.320229 8.165824 4.818359 43 1 0 5.591563 6.411181 4.945048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139592 0.000000 3 F 5.943340 5.282075 0.000000 4 O 2.826303 4.925288 4.195808 0.000000 5 H 3.701054 5.049981 4.280759 0.977937 0.000000 6 N 7.612925 7.005558 3.892631 4.855453 4.168499 7 N 5.593541 5.932040 3.868754 2.773198 1.977616 8 N 5.646233 6.164797 2.860035 2.972227 2.558477 9 N 2.566861 5.628081 5.364753 4.193958 5.144249 10 N 9.353953 11.733312 12.328699 11.738340 12.701266 11 C 6.848810 6.458172 4.317231 4.052206 3.211440 12 C 6.916426 6.801469 2.896110 4.281318 3.817227 13 C 4.688270 6.135752 2.740762 2.421653 2.518817 14 C 3.348995 4.910508 2.960592 1.379148 1.911668 15 C 3.677929 3.694895 2.419540 2.480665 2.911815 16 C 3.537913 2.338481 3.598080 2.802450 3.115090 17 C 4.645179 1.341892 3.986073 4.126239 4.326286 18 C 5.578186 2.406738 3.566595 5.044503 5.285710 19 C 5.778910 3.573664 2.345466 4.841785 5.065184 20 C 5.095971 4.063945 1.349293 3.786199 4.021393 21 C 2.868054 4.865962 3.262765 2.399272 3.203498 22 C 1.743664 5.003537 4.684468 2.898244 3.849466 23 C 1.713995 5.962887 7.067591 4.494024 5.398833 24 C 2.543326 6.133059 6.678339 4.928692 5.885634 25 C 3.989334 7.157622 7.739627 6.384864 7.345250 26 C 4.701208 7.992377 9.068504 7.349975 8.294774 27 C 6.077615 9.085788 10.119891 8.684344 9.636418 28 C 6.764860 9.422128 10.018487 9.154033 10.116560 29 C 6.303063 8.735765 8.842093 8.410835 9.366017 30 C 4.986522 7.592775 7.623049 7.025027 7.979303 31 C 8.198425 10.686130 11.282811 10.584794 11.547622 32 H 7.361261 6.702803 5.274283 4.631973 3.698249 33 H 7.418207 7.313774 2.690173 4.967034 4.657762 34 H 2.936391 2.588765 4.475946 2.434720 2.754394 35 H 6.194977 2.678912 4.498645 6.013080 6.304044 36 H 3.745102 5.612078 3.074451 3.328886 4.064844 37 H 2.443465 6.553605 8.098393 5.259970 6.107179 38 H 4.422865 7.964390 9.393445 7.204405 8.114969 39 H 6.775223 9.824075 11.130219 9.478389 10.416750 40 H 7.130894 9.244033 8.997334 9.030883 9.970242 41 H 4.923902 7.213971 6.708921 6.577536 7.506562 42 H 5.270366 6.515864 2.260059 3.356429 3.554593 43 H 4.715502 6.955889 3.797528 2.586105 2.716845 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181321 6.613574 6.142166 0.000000 10 N 15.677861 14.227925 13.666015 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810730 15.411370 12 C 1.322316 2.198671 1.340903 7.190167 14.592492 13 C 3.609396 2.432173 1.454960 4.901562 12.346201 14 C 4.488024 2.864527 2.437794 3.775500 11.376208 15 C 4.914459 3.691267 3.263633 3.600277 10.980347 16 C 5.553899 4.179605 4.191765 4.008230 11.117465 17 C 6.119528 5.106747 5.110172 4.809233 11.360911 18 C 6.358528 5.761497 5.465204 5.082056 11.230821 19 C 5.574329 5.236768 4.669588 5.043490 11.456596 20 C 4.685072 4.160973 3.461660 4.531500 11.495260 21 C 5.774453 4.321812 3.753370 2.410110 9.954336 22 C 7.084563 5.388696 5.041620 1.300413 8.874604 23 C 9.194339 7.251621 7.177810 2.308104 7.767831 24 C 9.301111 7.561718 7.250317 1.377926 6.863753 25 C 10.627518 8.973879 8.577423 2.459727 5.388564 26 C 11.808516 10.038842 9.751513 3.744387 4.831428 27 C 13.041862 11.339736 10.985183 4.881884 3.509014 28 C 13.211172 11.681258 11.179203 5.072237 2.595965 29 C 12.177716 10.791401 10.181869 4.223541 3.509220 30 C 10.850316 9.416962 8.840316 2.836811 4.832660 31 C 14.571957 13.089490 12.551224 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563832 16.167739 33 H 2.153214 3.226270 2.128752 7.333257 14.507196 34 H 5.896954 4.200254 4.475864 4.094494 11.194524 35 H 7.396391 6.845258 6.545862 5.496709 10.953618 36 H 6.014778 4.867764 4.026807 2.570893 9.720110 37 H 10.053737 8.028212 8.068583 3.351863 7.735407 38 H 11.853034 9.956601 9.808076 4.102393 5.634196 39 H 13.955070 12.182298 11.894900 5.848328 3.488703 40 H 12.495281 11.265379 10.552916 4.856231 3.489181 41 H 10.070042 8.785530 8.104044 2.460016 5.650614 42 H 3.932108 3.305348 2.070267 4.945752 12.128511 43 H 4.146492 2.796510 2.086466 5.128359 12.452023 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058403 3.622723 1.516490 0.000000 15 C 4.628708 4.122184 2.682955 1.561347 0.000000 16 C 5.024219 5.056566 3.890635 2.586331 1.481298 17 C 5.714569 5.736363 4.980063 3.819936 2.453980 18 C 6.258343 5.850923 5.294313 4.365695 2.817816 19 C 5.702989 4.905130 4.481223 3.868197 2.423774 20 C 4.781383 3.851020 3.153332 2.666162 1.471652 21 C 5.471207 4.789087 2.596783 1.469617 1.577444 22 C 6.610299 6.175269 3.881240 2.615900 2.671956 23 C 8.507060 8.406092 6.082307 4.783851 4.869794 24 C 8.797189 8.378069 6.037291 4.829517 4.722873 25 C 10.196046 9.647576 7.316254 6.184642 5.963963 26 C 11.282390 10.877387 8.511684 7.334570 7.169028 27 C 12.574005 12.067735 9.713625 8.584934 8.349715 28 C 12.880827 12.162904 9.875552 8.845526 8.506730 29 C 11.952320 11.086726 8.876106 7.929049 7.529526 30 C 10.587409 9.782264 7.545803 6.557547 6.198294 31 C 14.279619 13.501043 11.237107 10.243263 9.869126 32 H 1.080357 3.137542 4.463961 4.873688 5.390923 33 H 3.152845 1.080373 2.872349 4.071645 4.444647 34 H 5.138244 5.499736 4.171002 2.766479 2.224052 35 H 7.320257 6.898272 6.326540 5.359596 3.801153 36 H 5.938964 4.878415 2.758573 2.181299 2.210550 37 H 9.279493 9.328303 7.022085 5.721892 5.844136 38 H 11.212667 10.999965 8.625053 7.392717 7.329286 39 H 13.427765 13.012467 10.638069 9.481860 9.281486 40 H 12.381037 11.361380 9.251299 8.409307 7.941611 41 H 9.910320 8.963272 6.817111 5.928363 5.509011 42 H 4.145180 2.665528 1.087004 2.177681 2.912735 43 H 3.901896 3.166354 1.093298 2.117241 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735538 4.064914 3.639398 2.650409 22 C 3.088610 4.139935 4.662541 4.592858 3.875158 23 C 4.715966 5.577418 6.323503 6.625962 6.135024 24 C 4.820114 5.568093 6.007154 6.186809 5.769638 25 C 6.076327 6.649595 6.900706 7.104028 6.835719 26 C 7.117884 7.662550 8.026954 8.355901 8.122763 27 C 8.331033 8.774466 9.005156 9.331589 9.188277 28 C 8.636465 8.996575 9.002881 9.223680 9.150673 29 C 7.811475 8.161390 8.023540 8.115008 8.038995 30 C 6.503876 6.954422 6.912426 6.977406 6.801585 31 C 10.003489 10.292395 10.215493 10.439786 10.434673 32 H 5.542349 6.151437 6.821018 6.422996 5.614801 33 H 5.553296 6.154432 6.026925 4.910650 3.901638 34 H 1.082997 2.110182 3.400528 3.842310 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477804 4.391686 4.383884 3.707713 2.727290 37 H 5.540315 6.346034 7.181654 7.589422 7.141485 38 H 7.142859 7.748228 8.297321 8.704377 8.420694 39 H 9.176966 9.611939 9.914273 10.307634 10.173960 40 H 8.327865 8.601577 8.286747 8.284727 8.272127 41 H 5.986805 6.428361 6.241331 6.155595 5.961967 42 H 4.316294 5.255770 5.275258 4.260727 2.959177 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540363 1.475309 0.000000 26 C 6.102580 4.724579 3.019854 2.507617 1.401478 27 C 7.286682 5.975992 4.404504 3.778793 2.422221 28 C 7.450116 6.306028 5.208855 4.267803 2.792599 29 C 6.486135 5.516873 4.957501 3.765374 2.422496 30 C 5.124159 4.130343 3.776466 2.486067 1.400826 31 C 8.830690 7.726521 6.622711 5.705707 4.230513 32 H 6.296551 7.324848 9.051777 9.462710 10.891175 33 H 5.004230 6.456259 8.791103 8.601122 9.774755 34 H 2.957810 3.053322 4.256126 4.662639 6.006970 35 H 4.884523 5.290021 6.705995 6.302945 7.011659 36 H 1.085515 2.132783 4.487764 3.915227 4.949035 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302166 4.846377 2.716962 2.736112 2.163107 39 H 8.232909 6.871318 5.064990 4.654487 3.406366 40 H 6.945982 6.153614 5.901476 4.635259 3.406823 41 H 4.464757 3.730820 4.045258 2.677187 2.147296 42 H 2.751384 4.143457 6.476917 6.202049 7.348215 43 H 3.088171 4.117975 6.093900 6.143270 7.421920 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912171 13.231751 13.614590 12.742883 11.368153 33 H 11.064285 12.184782 12.158864 11.007392 9.758406 34 H 6.903717 8.188340 8.664752 7.980643 6.655864 35 H 8.074159 8.937281 8.866137 7.918229 6.934261 36 H 6.279593 7.341865 7.314903 6.218846 4.926301 37 H 2.908173 4.245188 5.286795 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626657 9.738863 9.746243 8.644111 7.374169 43 H 8.543054 9.754959 9.981866 9.051183 7.732860 31 32 33 34 35 31 C 0.000000 32 H 15.026987 0.000000 33 H 13.448409 4.169070 0.000000 34 H 10.061825 5.527235 6.130958 0.000000 35 H 9.992991 7.849685 7.017696 4.186073 0.000000 36 H 8.633549 6.862100 4.857735 3.968883 5.133718 37 H 6.629223 9.746052 9.767427 4.952521 7.506896 38 H 4.585856 11.765854 11.286059 6.767853 8.399002 39 H 2.674226 14.043838 13.169393 8.954205 9.822188 40 H 2.674245 13.218582 11.182802 8.615361 8.126153 41 H 4.599750 10.742181 8.866478 6.286027 6.313809 42 H 11.053946 5.194373 2.568138 4.800209 6.249697 43 H 11.343190 4.809710 3.514590 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235948 0.000000 39 H 8.346255 4.693893 2.458677 0.000000 40 H 6.532974 6.343165 4.959136 4.302032 0.000000 41 H 4.108953 4.797100 4.296791 4.958086 2.482185 42 H 2.485603 7.481131 8.871663 10.715888 8.898158 43 H 3.242769 6.967339 8.596867 10.638572 9.472819 41 42 43 41 H 0.000000 42 H 6.538545 0.000000 43 H 7.079517 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276383 0.0637322 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3649946907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000020 -0.000006 0.000001 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1161 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2285 1634. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000484 -0.000000018 -0.000001062 2 9 0.000000232 0.000002087 -0.000000080 3 9 0.000000703 0.000001116 0.000001074 4 8 -0.000000386 0.000000761 -0.000000710 5 1 -0.000000203 0.000001147 -0.000001084 6 7 0.000000202 0.000002129 0.000000286 7 7 0.000000030 0.000001692 -0.000000652 8 7 0.000000256 0.000001310 0.000000002 9 7 -0.000000086 -0.000000878 -0.000000133 10 7 -0.000000209 -0.000003595 0.000000696 11 6 0.000000104 0.000002186 -0.000000689 12 6 0.000000378 0.000001787 0.000000460 13 6 0.000000079 0.000000561 -0.000000002 14 6 0.000000202 0.000000885 -0.000000288 15 6 -0.000000051 0.000000638 0.000000304 16 6 0.000000204 0.000001254 -0.000000119 17 6 0.000000369 0.000001863 0.000000210 18 6 0.000000593 0.000001581 0.000000981 19 6 0.000000532 0.000001253 0.000001220 20 6 0.000000498 0.000001265 0.000000795 21 6 0.000000003 0.000000112 0.000000020 22 6 -0.000000108 -0.000000218 -0.000000288 23 6 -0.000000447 -0.000000757 -0.000001088 24 6 -0.000000320 -0.000001021 -0.000000431 25 6 -0.000000210 -0.000001641 -0.000000312 26 6 -0.000000593 -0.000001727 -0.000000295 27 6 -0.000000407 -0.000002691 -0.000000631 28 6 -0.000000247 -0.000002348 0.000000362 29 6 0.000000004 -0.000002412 0.000000661 30 6 -0.000000076 -0.000001561 0.000000507 31 6 -0.000000184 -0.000003104 0.000000444 32 1 0.000000024 0.000002700 -0.000000793 33 1 0.000000543 0.000001363 0.000000795 34 1 -0.000000092 0.000001302 -0.000000599 35 1 0.000000703 0.000001656 0.000001148 36 1 0.000000190 -0.000000179 0.000000432 37 1 -0.000000617 -0.000000920 -0.000001597 38 1 -0.000000761 -0.000001624 -0.000001021 39 1 -0.000000650 -0.000002642 -0.000000666 40 1 0.000000135 -0.000002418 0.000001168 41 1 0.000000015 -0.000001561 0.000000839 42 1 0.000000292 0.000000383 0.000000468 43 1 -0.000000161 0.000000283 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000080 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 66 DE= 1.96D-11 DEPred=-1.93D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00126 0.00161 0.00255 0.00658 Eigenvalues --- 0.01069 0.01257 0.01526 0.01539 0.01730 Eigenvalues --- 0.01805 0.01850 0.01958 0.02008 0.02067 Eigenvalues --- 0.02096 0.02120 0.02147 0.02167 0.02181 Eigenvalues --- 0.02186 0.02207 0.02216 0.02287 0.02345 Eigenvalues --- 0.02440 0.02512 0.02550 0.02607 0.02759 Eigenvalues --- 0.03117 0.03314 0.04129 0.05258 0.05568 Eigenvalues --- 0.05816 0.05938 0.06698 0.06793 0.07412 Eigenvalues --- 0.08275 0.08452 0.09175 0.09920 0.12360 Eigenvalues --- 0.13104 0.14823 0.15509 0.15632 0.15975 Eigenvalues --- 0.15999 0.16013 0.16041 0.16081 0.16228 Eigenvalues --- 0.16542 0.16801 0.17917 0.19326 0.20385 Eigenvalues --- 0.21976 0.22247 0.22689 0.22965 0.23827 Eigenvalues --- 0.23947 0.24064 0.24537 0.24748 0.24942 Eigenvalues --- 0.25277 0.25908 0.27023 0.28067 0.28539 Eigenvalues --- 0.29814 0.30396 0.31141 0.32558 0.32669 Eigenvalues --- 0.33347 0.33507 0.34371 0.34679 0.34997 Eigenvalues --- 0.35076 0.35256 0.35342 0.35379 0.35442 Eigenvalues --- 0.35502 0.35557 0.35651 0.35944 0.35989 Eigenvalues --- 0.36398 0.37137 0.38714 0.39914 0.42372 Eigenvalues --- 0.42700 0.43831 0.45790 0.45843 0.46540 Eigenvalues --- 0.46782 0.47644 0.48413 0.49431 0.50375 Eigenvalues --- 0.50775 0.51511 0.51880 0.52518 0.53808 Eigenvalues --- 0.55097 0.56563 0.57122 0.58500 0.61143 Eigenvalues --- 0.64645 0.68252 1.29941 Eigenvalue 1 is 4.96D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50727 0.50571 0.47907 0.47751 0.06117 D83 D92 D4 D99 D84 1 0.06026 0.05961 -0.04988 -0.04587 0.03320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.38255958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85926 0.14074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00001 0.00001 2.10874 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00001 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00850 D4 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13680 D19 0.00037 0.00000 0.00000 0.00002 0.00002 0.00038 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00002 -0.00002 2.30567 D24 0.15228 -0.00000 -0.00000 -0.00003 -0.00003 0.15226 D25 -1.92464 -0.00000 -0.00000 -0.00003 -0.00003 -1.92467 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D29 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 0.00000 0.00000 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 -0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 -0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48635 -0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22668 D58 -2.05115 0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00001 0.00001 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11258 0.00000 0.00001 0.00008 0.00009 -0.11250 D76 3.01604 0.00000 0.00001 0.00008 0.00009 3.01612 D77 1.20734 0.00000 0.00001 0.00007 0.00008 1.20743 D78 -1.94722 0.00000 0.00001 0.00008 0.00008 -1.94714 D79 -2.72970 0.00000 0.00001 0.00007 0.00008 -2.72962 D80 0.39892 0.00000 0.00001 0.00007 0.00008 0.39900 D81 0.00698 -0.00000 -0.00000 -0.00001 -0.00001 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00002 -3.13710 D83 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11816 -0.00000 0.00001 -0.00003 -0.00003 -3.11818 D86 0.02443 0.00000 0.00001 -0.00003 -0.00002 0.02441 D87 0.02601 0.00000 0.00001 -0.00003 -0.00002 0.02599 D88 -3.11459 0.00000 0.00001 -0.00002 -0.00001 -3.11460 D89 -3.13903 0.00000 0.00000 0.00000 0.00001 -3.13902 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D92 -3.13832 -0.00000 0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00001 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00001 0.00001 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-4.880039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662946 5.297818 7.303324 2 9 0 -1.115647 7.886335 3.839910 3 9 0 3.871871 9.625133 3.880109 4 8 0 3.127818 5.625979 4.908670 5 1 0 3.270938 5.387739 3.971056 6 7 0 5.251967 7.466633 0.949460 7 7 0 4.356791 6.058997 2.460660 8 7 0 4.951642 7.099786 3.082285 9 7 0 2.052702 7.546134 8.478883 10 7 0 -0.381854 9.414944 15.449769 11 6 0 4.559792 6.325056 1.182937 12 6 0 5.476977 7.928142 2.168025 13 6 0 4.940483 7.187605 4.534549 14 6 0 3.542890 6.931893 5.064724 15 6 0 2.414156 8.001707 4.925923 16 6 0 1.062409 7.494034 4.595334 17 6 0 0.109801 8.335879 4.151138 18 6 0 0.327138 9.769120 4.247183 19 6 0 1.611766 10.168306 4.193322 20 6 0 2.643310 9.340757 4.360066 21 6 0 3.073909 7.582651 6.296123 22 6 0 2.299795 6.919797 7.366354 23 6 0 1.022868 5.519400 8.877802 24 6 0 1.327104 6.766026 9.352735 25 6 0 0.954281 7.320376 10.668121 26 6 0 0.241013 6.558361 11.603387 27 6 0 -0.105554 7.092120 12.834178 28 6 0 0.262326 8.406736 13.145950 29 6 0 0.975663 9.178386 12.222415 30 6 0 1.316695 8.633836 10.993379 31 6 0 -0.094596 8.965143 14.422032 32 1 0 4.195684 5.673667 0.401727 33 1 0 5.998534 8.836186 2.433808 34 1 0 0.841157 6.442072 4.726888 35 1 0 -0.509936 10.399773 4.541554 36 1 0 3.695301 8.382456 6.686668 37 1 0 0.469924 4.725142 9.357406 38 1 0 -0.047669 5.538358 11.374902 39 1 0 -0.657320 6.498922 13.554518 40 1 0 1.257494 10.195587 12.470250 41 1 0 1.868561 9.222122 10.270205 42 1 0 5.320286 8.165769 4.818312 43 1 0 5.591584 6.411118 4.944958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139673 0.000000 3 F 5.943349 5.282080 0.000000 4 O 2.826290 4.925287 4.195805 0.000000 5 H 3.701046 5.049981 4.280759 0.977937 0.000000 6 N 7.612912 7.005523 3.892620 4.855446 4.168491 7 N 5.593531 5.932037 3.868760 2.773198 1.977614 8 N 5.646219 6.164791 2.860036 2.972225 2.558473 9 N 2.566860 5.627987 5.364730 4.193959 5.144246 10 N 9.353956 11.733027 12.328641 11.738349 12.701265 11 C 6.848801 6.458150 4.317231 4.052202 3.211435 12 C 6.916411 6.801444 2.896097 4.281313 3.817221 13 C 4.688247 6.135752 2.740760 2.421652 2.518814 14 C 3.348988 4.910508 2.960588 1.379148 1.911669 15 C 3.677957 3.694894 2.419539 2.480665 2.911817 16 C 3.537968 2.338481 3.598084 2.802450 3.115092 17 C 4.645250 1.341892 3.986076 4.126238 4.326285 18 C 5.578255 2.406737 3.566596 5.044502 5.285708 19 C 5.778961 3.573664 2.345467 4.841784 5.065182 20 C 5.096002 4.063947 1.349293 3.786197 4.021392 21 C 2.868054 4.865961 3.262759 2.399270 3.203497 22 C 1.743664 5.003523 4.684460 2.898241 3.849463 23 C 1.713995 5.962884 7.067587 4.494017 5.398825 24 C 2.543326 6.132974 6.678321 4.928692 5.885630 25 C 3.989336 7.157469 7.739595 6.384867 7.345248 26 C 4.701213 7.992222 9.068475 7.349982 8.294775 27 C 6.077619 9.085589 10.119852 8.684351 9.636418 28 C 6.764864 9.421890 10.018438 9.154040 10.116560 29 C 6.303064 8.735523 8.842039 8.410841 9.366014 30 C 4.986523 7.592573 7.623004 7.025031 7.979301 31 C 8.198428 10.685863 11.282756 10.584802 11.547621 32 H 7.361254 6.702778 5.274284 4.631969 3.698245 33 H 7.418192 7.313748 2.690153 4.967030 4.657757 34 H 2.936439 2.588766 4.475951 2.434722 2.754403 35 H 6.195057 2.678911 4.498645 6.013080 6.304043 36 H 3.745093 5.612075 3.074442 3.328886 4.064845 37 H 2.443463 6.553620 8.098391 5.259959 6.107167 38 H 4.422874 7.964275 9.393426 7.204413 8.114973 39 H 6.775228 9.823879 11.130182 9.478397 10.416751 40 H 7.130894 9.243766 8.997272 9.030887 9.970239 41 H 4.923903 7.213772 6.708874 6.577540 7.506559 42 H 5.270347 6.515872 2.260060 3.356429 3.554592 43 H 4.715456 6.955885 3.797526 2.586098 2.716834 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181309 6.613577 6.142178 0.000000 10 N 15.677845 14.227933 13.666046 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810720 15.411352 12 C 1.322316 2.198671 1.340903 7.190168 14.592506 13 C 3.609396 2.432173 1.454960 4.901590 12.346269 14 C 4.488016 2.864529 2.437793 3.775504 11.376217 15 C 4.914442 3.691270 3.263633 3.600238 10.980266 16 C 5.553876 4.179607 4.191764 4.008160 11.117309 17 C 6.119493 5.106743 5.110166 4.809151 11.360686 18 C 6.358488 5.761491 5.465196 5.081980 11.230586 19 C 5.574293 5.236764 4.669581 5.043435 11.456425 20 C 4.685047 4.160974 3.461658 4.531460 11.495157 21 C 5.774444 4.321814 3.753371 2.410111 9.954338 22 C 7.084552 5.388695 5.041621 1.300413 8.874605 23 C 9.194324 7.251614 7.177806 2.308104 7.767835 24 C 9.301099 7.561719 7.250326 1.377926 6.863754 25 C 10.627505 8.973882 8.577439 2.459728 5.388565 26 C 11.808505 10.038847 9.751531 3.744388 4.831426 27 C 13.041849 11.339741 10.985204 4.881885 3.509013 28 C 13.211157 11.681264 11.179229 5.072238 2.595965 29 C 12.177700 10.791407 10.181894 4.223540 3.509221 30 C 10.850301 9.416967 8.840337 2.836811 4.832661 31 C 14.571941 13.089497 12.551253 6.476535 1.158051 32 H 2.151853 2.100866 3.129006 8.563815 16.167701 33 H 2.153213 3.226270 2.128753 7.333264 14.507225 34 H 5.896943 4.200264 4.475868 4.094418 11.194369 35 H 7.396349 6.845252 6.545855 5.496628 10.953330 36 H 6.014773 4.867769 4.026812 2.570914 9.720142 37 H 10.053719 8.028201 8.068574 3.351863 7.735416 38 H 11.853027 9.956608 9.808093 4.102397 5.634194 39 H 13.955058 12.182304 11.894922 5.848329 3.488702 40 H 12.495263 11.265385 10.552943 4.856230 3.489184 41 H 10.070028 8.785535 8.104066 2.460016 5.650614 42 H 3.932109 3.305349 2.070268 4.945788 12.128590 43 H 4.146499 2.796505 2.086466 5.128408 12.452148 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058400 3.622716 1.516490 0.000000 15 C 4.628700 4.122171 2.682958 1.561348 0.000000 16 C 5.024206 5.056549 3.890637 2.586332 1.481297 17 C 5.714547 5.736337 4.980063 3.819936 2.453979 18 C 6.258318 5.850893 5.294314 4.365695 2.817815 19 C 5.702968 4.905101 4.481224 3.868197 2.423775 20 C 4.781371 3.851000 3.153334 2.666160 1.471652 21 C 5.471203 4.789081 2.596787 1.469616 1.577443 22 C 6.610291 6.175263 3.881247 2.615900 2.671949 23 C 8.507047 8.406083 6.082307 4.783849 4.869792 24 C 8.797178 8.378069 6.037314 4.829520 4.722844 25 C 10.196032 9.647580 7.316293 6.184648 5.963915 26 C 11.282379 10.877394 8.511724 7.334578 7.168984 27 C 12.573991 12.067743 9.713673 8.584942 8.349658 28 C 12.880811 12.162914 9.875609 8.845534 8.506660 29 C 11.952303 11.086735 8.876164 7.929056 7.529450 30 C 10.587394 9.782271 7.545854 6.557553 6.198228 31 C 14.279602 13.501055 11.237170 10.243272 9.869049 32 H 1.080357 3.137543 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872352 4.071639 4.444633 34 H 5.138242 5.499729 4.171006 2.766481 2.224051 35 H 7.320230 6.898241 6.326542 5.359598 3.801154 36 H 5.938964 4.878413 2.758580 2.181299 2.210549 37 H 9.279477 9.328290 7.022078 5.721887 5.844139 38 H 11.212660 10.999972 8.625087 7.392727 7.329257 39 H 13.427751 13.012475 10.638117 9.481869 9.281432 40 H 12.381018 11.361390 9.251363 8.409313 7.941526 41 H 9.910305 8.963279 6.817163 5.928369 5.508941 42 H 4.145182 2.665529 1.087004 2.177684 2.912745 43 H 3.901897 3.166363 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735538 4.064917 3.639401 2.650408 22 C 3.088595 4.139924 4.662537 4.592856 3.875153 23 C 4.715960 5.577418 6.323512 6.625970 6.135025 24 C 4.820055 5.568023 6.007094 6.186767 5.769608 25 C 6.076231 6.649470 6.900587 7.103943 6.835664 26 C 7.117794 7.662428 8.026839 8.355820 8.122712 27 C 8.330920 8.774309 9.005001 9.331479 9.188209 28 C 8.636330 8.996384 9.002686 9.223539 9.150586 29 C 7.811334 8.161192 8.023334 8.114857 8.038901 30 C 6.503752 6.954253 6.912254 6.977280 6.801506 31 C 10.003340 10.292182 10.215273 10.439625 10.434575 32 H 5.542335 6.151413 6.820990 6.422974 5.614789 33 H 5.553278 6.154406 6.026893 4.910618 3.901615 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391685 4.383886 3.707715 2.727288 37 H 5.540319 6.346049 7.181677 7.589440 7.141492 38 H 7.142793 7.748141 8.297242 8.704323 8.420661 39 H 9.176857 9.611787 9.914124 10.307528 10.173895 40 H 8.327710 8.601357 8.286511 8.284551 8.272019 41 H 5.986679 6.428191 6.241153 6.155462 5.961882 42 H 4.316302 5.255778 5.275268 4.260737 2.959186 43 H 4.669943 5.863855 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614013 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540366 1.475310 0.000000 26 C 6.102584 4.724582 3.019860 2.507619 1.401478 27 C 7.286685 5.975994 4.404508 3.778795 2.422221 28 C 7.450117 6.306029 5.208860 4.267805 2.792601 29 C 6.486135 5.516872 4.957503 3.765376 2.422497 30 C 5.124159 4.130343 3.776468 2.486068 1.400827 31 C 8.830691 7.726522 6.622715 5.705709 4.230514 32 H 6.296546 7.324838 9.051762 9.462692 10.891151 33 H 5.004224 6.456255 8.791097 8.601127 9.774768 34 H 2.957803 3.053297 4.256105 4.662569 6.006867 35 H 4.884529 5.290020 6.706010 6.302880 7.011521 36 H 1.085515 2.132788 4.487767 3.915242 4.949057 37 H 4.931283 3.482704 1.080099 2.213591 2.947510 38 H 6.302173 4.846383 2.716969 2.736116 2.163107 39 H 8.232912 6.871320 5.064995 4.654488 3.406367 40 H 6.945980 6.153613 5.901479 4.635260 3.406823 41 H 4.464757 3.730820 4.045260 2.677188 2.147297 42 H 2.751392 4.143468 6.476922 6.202078 7.348261 43 H 3.088175 4.117984 6.093897 6.143310 7.421989 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912149 13.231722 13.614558 12.742850 11.368125 33 H 11.064300 12.184801 12.158886 11.007414 9.758423 34 H 6.903618 8.188222 8.664615 7.980503 6.655740 35 H 8.074023 8.937097 8.865901 7.917980 6.934057 36 H 6.279614 7.341890 7.314932 6.218877 4.926329 37 H 2.908182 4.245197 5.286804 5.319345 4.321032 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626703 9.738920 9.746310 8.644181 7.374230 43 H 8.543124 9.755047 9.981972 9.051292 7.732952 31 32 33 34 35 31 C 0.000000 32 H 15.026951 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061676 5.527233 6.130949 0.000000 35 H 9.992723 7.849656 7.017662 4.186072 0.000000 36 H 8.633580 6.862099 4.857734 3.968875 5.133722 37 H 6.629233 9.746033 9.767417 4.952510 7.506929 38 H 4.585854 11.765837 11.286072 6.767777 8.398910 39 H 2.674226 14.043810 13.169412 8.954090 9.822010 40 H 2.674246 13.218546 11.182826 8.615211 8.125867 41 H 4.599749 10.742154 8.866496 6.285904 6.313599 42 H 11.054020 5.194374 2.568140 4.800217 6.249708 43 H 11.343307 4.809710 3.514604 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639146 2.235959 0.000000 39 H 8.346279 4.693903 2.458675 0.000000 40 H 6.533006 6.343172 4.959135 4.302033 0.000000 41 H 4.108984 4.797105 4.296791 4.958086 2.482184 42 H 2.485615 7.481129 8.871702 10.715943 8.898235 43 H 3.242779 6.967325 8.596923 10.638658 9.472938 41 42 43 41 H 0.000000 42 H 6.538609 0.000000 43 H 7.079612 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276425 0.0637328 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3680527994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000099 -0.000044 0.000033 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2867. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000479 -0.000000194 -0.000001162 2 9 0.000000260 0.000002060 -0.000000052 3 9 0.000000421 0.000001131 0.000001074 4 8 -0.000000077 0.000000840 -0.000001178 5 1 -0.000000257 0.000001219 -0.000000790 6 7 0.000000571 0.000002373 -0.000000063 7 7 -0.000000038 0.000001725 -0.000000535 8 7 -0.000000061 0.000001325 -0.000000173 9 7 -0.000000167 -0.000000559 0.000000067 10 7 -0.000000164 -0.000003531 0.000000705 11 6 0.000000036 0.000002218 -0.000000124 12 6 0.000000411 0.000001426 0.000000387 13 6 0.000000102 0.000000681 -0.000000032 14 6 -0.000000351 0.000000149 -0.000000170 15 6 0.000000646 0.000001248 -0.000000019 16 6 -0.000000010 0.000001365 -0.000000075 17 6 0.000000254 0.000001537 0.000000250 18 6 0.000000579 0.000001521 0.000000896 19 6 0.000000816 0.000001719 0.000001099 20 6 0.000000435 0.000000878 0.000000944 21 6 0.000000101 0.000000107 0.000000191 22 6 -0.000000158 -0.000000215 -0.000000311 23 6 -0.000000550 -0.000000665 -0.000001030 24 6 -0.000000296 -0.000000992 -0.000000450 25 6 -0.000000363 -0.000001440 -0.000000056 26 6 -0.000000351 -0.000002008 -0.000001015 27 6 -0.000000517 -0.000001995 -0.000000035 28 6 -0.000000228 -0.000002928 0.000000098 29 6 -0.000000069 -0.000002133 0.000000715 30 6 -0.000000057 -0.000002074 0.000000343 31 6 -0.000000262 -0.000003158 0.000000642 32 1 0.000000070 0.000002707 -0.000000787 33 1 0.000000472 0.000001449 0.000000887 34 1 -0.000000052 0.000001253 -0.000000663 35 1 0.000000665 0.000001615 0.000001178 36 1 0.000000147 -0.000000190 0.000000521 37 1 -0.000000800 -0.000000731 -0.000001320 38 1 -0.000000576 -0.000001789 -0.000001193 39 1 -0.000000595 -0.000002591 -0.000000734 40 1 0.000000149 -0.000002520 0.000001187 41 1 0.000000180 -0.000001505 0.000000659 42 1 0.000000172 0.000000396 0.000000487 43 1 -0.000000009 0.000000277 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000095 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 67 DE= 9.55D-12 DEPred=-4.88D-11 R=-1.96D-01 Trust test=-1.96D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00144 0.00165 0.00284 0.00713 Eigenvalues --- 0.00937 0.01230 0.01537 0.01541 0.01734 Eigenvalues --- 0.01811 0.01868 0.01983 0.01998 0.02069 Eigenvalues --- 0.02098 0.02123 0.02145 0.02150 0.02170 Eigenvalues --- 0.02184 0.02207 0.02215 0.02291 0.02342 Eigenvalues --- 0.02431 0.02513 0.02565 0.02603 0.02813 Eigenvalues --- 0.03157 0.03329 0.04129 0.05218 0.05556 Eigenvalues --- 0.05830 0.05940 0.06696 0.06789 0.07404 Eigenvalues --- 0.08242 0.08391 0.09141 0.09818 0.12387 Eigenvalues --- 0.13148 0.14655 0.15457 0.15634 0.15974 Eigenvalues --- 0.15999 0.16014 0.16021 0.16086 0.16185 Eigenvalues --- 0.16487 0.16773 0.17945 0.19424 0.20371 Eigenvalues --- 0.21970 0.22186 0.22730 0.22941 0.23867 Eigenvalues --- 0.23904 0.24063 0.24509 0.24731 0.24973 Eigenvalues --- 0.25202 0.25925 0.26998 0.28187 0.28585 Eigenvalues --- 0.29797 0.30436 0.31082 0.32533 0.32657 Eigenvalues --- 0.33242 0.33521 0.34368 0.34697 0.35000 Eigenvalues --- 0.35074 0.35251 0.35335 0.35378 0.35442 Eigenvalues --- 0.35500 0.35560 0.35649 0.35952 0.35990 Eigenvalues --- 0.36371 0.37077 0.38815 0.39920 0.42368 Eigenvalues --- 0.42697 0.44004 0.45761 0.45848 0.46619 Eigenvalues --- 0.46781 0.47620 0.48449 0.49528 0.50652 Eigenvalues --- 0.50779 0.51482 0.51788 0.52485 0.53625 Eigenvalues --- 0.55097 0.56357 0.56965 0.58498 0.60947 Eigenvalues --- 0.64650 0.68235 1.29921 Eigenvalue 1 is 6.93D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51051 0.50603 0.47858 0.47410 0.06219 D83 D92 D4 D99 D75 1 0.05808 0.05773 -0.04863 -0.04388 0.03077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.18900604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.56048. Iteration 1 RMS(Cart)= 0.00012482 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12835 0.00000 0.00001 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09858 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00002 -0.00002 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 0.00001 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13680 -0.00000 -0.00001 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00001 0.00000 -0.00000 0.00038 D20 -0.82766 -0.00000 0.00000 0.00000 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00001 0.00000 0.00001 -2.98107 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22519 D23 2.30567 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00002 -0.00000 0.00001 0.15227 D25 -1.92467 0.00000 0.00002 -0.00000 0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00001 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D29 -3.13969 -0.00000 -0.00001 0.00001 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06959 0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 -0.00000 0.00001 -0.00000 0.00000 0.07448 D44 2.66976 -0.00000 -0.00000 0.00000 -0.00000 2.66976 D45 -2.39753 0.00000 0.00001 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00001 -0.00000 -0.00001 0.28796 D49 -0.27982 0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00001 -0.00000 -0.00001 2.87682 D51 2.30129 0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 0.00000 -0.00001 -0.00001 -0.00001 -0.82526 D53 0.05977 -0.00000 0.00001 0.00001 0.00001 0.05978 D54 3.06511 -0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 0.00001 0.00000 0.00001 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00001 0.51898 D57 1.22668 0.00000 0.00001 0.00001 0.00001 1.22670 D58 -2.05116 -0.00000 0.00001 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11250 -0.00000 -0.00005 0.00002 -0.00003 -0.11252 D76 3.01612 -0.00000 -0.00005 0.00002 -0.00003 3.01609 D77 1.20743 -0.00000 -0.00005 0.00002 -0.00003 1.20740 D78 -1.94714 -0.00000 -0.00005 0.00002 -0.00003 -1.94717 D79 -2.72962 -0.00000 -0.00004 0.00001 -0.00003 -2.72965 D80 0.39900 -0.00000 -0.00004 0.00001 -0.00003 0.39897 D81 0.00697 0.00000 0.00001 0.00000 0.00001 0.00697 D82 -3.13710 0.00000 0.00001 -0.00001 -0.00000 -3.13711 D83 -3.13996 0.00000 0.00000 0.00003 0.00003 -3.13993 D84 -0.00084 0.00000 0.00001 0.00001 0.00002 -0.00082 D85 -3.11818 0.00000 0.00001 0.00021 0.00022 -3.11796 D86 0.02441 0.00000 0.00001 0.00021 0.00022 0.02463 D87 0.02599 0.00000 0.00001 0.00022 0.00023 0.02623 D88 -3.11460 -0.00000 0.00001 0.00023 0.00023 -3.11437 D89 -3.13902 -0.00000 -0.00000 0.00001 0.00001 -3.13901 D90 0.00426 -0.00000 -0.00000 0.00003 0.00003 0.00429 D91 0.00157 0.00000 0.00000 0.00001 0.00001 0.00159 D92 -3.13833 0.00000 0.00000 0.00003 0.00003 -3.13830 D93 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13945 D94 -0.00162 0.00000 0.00000 -0.00001 -0.00001 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00001 -0.00001 -0.00117 D96 3.14095 -0.00000 -0.00000 -0.00001 -0.00001 3.14094 D97 -0.00085 -0.00000 -0.00000 -0.00001 -0.00001 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 -0.00002 -0.00002 3.13905 D100 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00001 -0.00001 3.14042 D104 -0.00055 0.00000 -0.00000 -0.00001 -0.00001 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00001 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000697 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-3.203224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662832 5.297852 7.303284 2 9 0 -1.115637 7.886439 3.839872 3 9 0 3.871917 9.625119 3.880114 4 8 0 3.127770 5.625976 4.908657 5 1 0 3.270894 5.387738 3.971044 6 7 0 5.252024 7.466593 0.949482 7 7 0 4.356781 6.058980 2.460665 8 7 0 4.951651 7.099751 3.082301 9 7 0 2.052689 7.546130 8.478881 10 7 0 -0.381814 9.414916 15.449794 11 6 0 4.559812 6.325035 1.182946 12 6 0 5.477025 7.928093 2.168052 13 6 0 4.940473 7.187566 4.534566 14 6 0 3.542868 6.931880 5.064721 15 6 0 2.414161 8.001720 4.925912 16 6 0 1.062405 7.494080 4.595306 17 6 0 0.109819 8.335951 4.151114 18 6 0 0.327187 9.769187 4.247176 19 6 0 1.611825 10.168344 4.193328 20 6 0 2.643348 9.340768 4.360067 21 6 0 3.073888 7.582644 6.296118 22 6 0 2.299750 6.919802 7.366339 23 6 0 1.022772 5.519432 8.877769 24 6 0 1.327066 6.766034 9.352724 25 6 0 0.954270 7.320373 10.668121 26 6 0 0.241209 6.558277 11.603479 27 6 0 -0.105347 7.092029 12.834275 28 6 0 0.262343 8.406719 13.145963 29 6 0 0.975482 9.178447 12.222341 30 6 0 1.316502 8.633904 10.993298 31 6 0 -0.094567 8.965119 14.422052 32 1 0 4.195699 5.673657 0.401729 33 1 0 5.998604 8.836122 2.433846 34 1 0 0.841129 6.442121 4.726844 35 1 0 -0.509874 10.399855 4.541549 36 1 0 3.695294 8.382433 6.686675 37 1 0 0.469777 4.725198 9.357356 38 1 0 -0.047304 5.538209 11.375065 39 1 0 -0.656951 6.498768 13.554687 40 1 0 1.257168 10.195703 12.470113 41 1 0 1.868215 9.222250 10.270056 42 1 0 5.320290 8.165722 4.818337 43 1 0 5.591554 6.411065 4.944982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943348 5.282076 0.000000 4 O 2.826295 4.925292 4.195808 0.000000 5 H 3.701049 5.049987 4.280759 0.977937 0.000000 6 N 7.612918 7.005550 3.892625 4.855450 4.168494 7 N 5.593535 5.932047 3.868757 2.773198 1.977615 8 N 5.646225 6.164801 2.860037 2.972226 2.558475 9 N 2.566861 5.628011 5.364741 4.193959 5.144247 10 N 9.353952 11.733074 12.328662 11.738348 12.701266 11 C 6.848805 6.458170 4.317230 4.052203 3.211437 12 C 6.916419 6.801464 2.896106 4.281315 3.817224 13 C 4.688257 6.135756 2.740764 2.421652 2.518816 14 C 3.348991 4.910510 2.960591 1.379148 1.911669 15 C 3.677947 3.694895 2.419539 2.480664 2.911815 16 C 3.537948 2.338481 3.598081 2.802451 3.115093 17 C 4.645220 1.341892 3.986073 4.126241 4.326290 18 C 5.578224 2.406737 3.566595 5.044504 5.285713 19 C 5.778937 3.573664 2.345466 4.841786 5.065187 20 C 5.095990 4.063945 1.349293 3.786198 4.021393 21 C 2.868054 4.865959 3.262764 2.399271 3.203497 22 C 1.743664 5.003522 4.684465 2.898242 3.849465 23 C 1.713995 5.962879 7.067591 4.494020 5.398828 24 C 2.543326 6.132997 6.678330 4.928692 5.885631 25 C 3.989334 7.157509 7.739609 6.384866 7.345248 26 C 4.701208 7.992412 9.068512 7.349970 8.294770 27 C 6.077615 9.085762 10.119890 8.684341 9.636415 28 C 6.764860 9.421935 10.018457 9.154039 10.116560 29 C 6.303062 8.735437 8.842036 8.410848 9.366018 30 C 4.986522 7.592465 7.622995 7.025040 7.979305 31 C 8.198424 10.685910 11.282776 10.584801 11.547621 32 H 7.361257 6.702800 5.274282 4.631970 3.698246 33 H 7.418200 7.313770 2.690168 4.967032 4.657760 34 H 2.936424 2.588766 4.475947 2.434723 2.754399 35 H 6.195020 2.678910 4.498645 6.013081 6.304047 36 H 3.745096 5.612072 3.074451 3.328886 4.064845 37 H 2.443466 6.553596 8.098392 5.259966 6.107174 38 H 4.422866 7.964587 9.393477 7.204389 8.114962 39 H 6.775223 9.824137 11.130233 9.478382 10.416745 40 H 7.130893 9.243591 8.997252 9.030901 9.970246 41 H 4.923903 7.213532 6.708836 6.577558 7.506567 42 H 5.270355 6.515869 2.260063 3.356429 3.554592 43 H 4.715473 6.955890 3.797530 2.586101 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142174 0.000000 10 N 15.677855 14.227932 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592509 13 C 3.609397 2.432173 1.454960 4.901580 12.346256 14 C 4.488020 2.864528 2.437794 3.775503 11.376217 15 C 4.914450 3.691267 3.263633 3.600252 10.980287 16 C 5.553890 4.179608 4.191768 4.008183 11.117342 17 C 6.119518 5.106751 5.110175 4.809172 11.360723 18 C 6.358517 5.761501 5.465207 5.081995 11.230621 19 C 5.574320 5.236772 4.669591 5.043444 11.456451 20 C 4.685063 4.160975 3.461662 4.531471 11.495179 21 C 5.774449 4.321813 3.753371 2.410111 9.954340 22 C 7.084558 5.388695 5.041621 1.300413 8.874605 23 C 9.194331 7.251617 7.177809 2.308104 7.767829 24 C 9.301105 7.561718 7.250323 1.377926 6.863753 25 C 10.627512 8.973880 8.577435 2.459728 5.388564 26 C 11.808511 10.038838 9.751508 3.744385 4.831427 27 C 13.041857 11.339734 10.985185 4.881884 3.509013 28 C 13.211166 11.681263 11.179225 5.072239 2.595965 29 C 12.177709 10.791412 10.181906 4.223544 3.509220 30 C 10.850309 9.416972 8.840351 2.836815 4.832660 31 C 14.571950 13.089496 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167712 33 H 2.153213 3.226270 2.128753 7.333264 14.507227 34 H 5.896948 4.200259 4.475867 4.094447 11.194407 35 H 7.396380 6.845262 6.545865 5.496641 10.953370 36 H 6.014777 4.867767 4.026811 2.570906 9.720138 37 H 10.053729 8.028208 8.068581 3.351863 7.735403 38 H 11.853030 9.956590 9.808052 4.102389 5.634196 39 H 13.955066 12.182293 11.894892 5.848327 3.488703 40 H 12.495273 11.265395 10.552968 4.856235 3.489182 41 H 10.070034 8.785547 8.104098 2.460024 5.650614 42 H 3.932109 3.305349 2.070268 4.945775 12.128576 43 H 4.146497 2.796508 2.086466 5.128390 12.452121 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122178 2.682956 1.561347 0.000000 16 C 5.024214 5.056561 3.890637 2.586333 1.481298 17 C 5.714565 5.736357 4.980065 3.819937 2.453979 18 C 6.258339 5.850916 5.294315 4.365695 2.817815 19 C 5.702986 4.905124 4.481225 3.868197 2.423774 20 C 4.781379 3.851014 3.153334 2.666161 1.471651 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881245 2.615900 2.671951 23 C 8.507053 8.406088 6.082307 4.783850 4.869793 24 C 8.797182 8.378070 6.037305 4.829518 4.722855 25 C 10.196038 9.647581 7.316280 6.184646 5.963932 26 C 11.282386 10.877382 8.511675 7.334567 7.169041 27 C 12.574000 12.067734 9.713630 8.584934 8.349711 28 C 12.880817 12.162917 9.875597 8.845533 8.506679 29 C 11.952306 11.086749 8.876184 7.929063 7.529433 30 C 10.587396 9.782285 7.545879 6.557562 6.198201 31 C 14.279608 13.501058 11.237157 10.243272 9.869069 32 H 1.080357 3.137542 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071643 4.444643 34 H 5.138242 5.499733 4.171005 2.766481 2.224052 35 H 7.320253 6.898265 6.326543 5.359597 3.801154 36 H 5.938965 4.878416 2.758578 2.181299 2.210550 37 H 9.279485 9.328299 7.022085 5.721891 5.844135 38 H 11.212667 10.999948 8.625006 7.392705 7.329343 39 H 13.427762 13.012460 10.638054 9.481855 9.281506 40 H 12.381020 11.361413 9.251407 8.409327 7.941484 41 H 9.910304 8.963305 6.817225 5.928386 5.508868 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166359 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735535 4.064911 3.639395 2.650408 22 C 3.088599 4.139921 4.662529 4.592849 3.875153 23 C 4.715961 5.577412 6.323500 6.625960 6.135023 24 C 4.820075 5.568041 6.007105 6.186774 5.769617 25 C 6.076261 6.649502 6.900613 7.103961 6.835680 26 C 7.117905 7.662580 8.026988 8.355926 8.122779 27 C 8.331021 8.774448 9.005140 9.331579 9.188273 28 C 8.636362 8.996421 9.002719 9.223562 9.150607 29 C 7.811294 8.161120 8.023248 8.114793 8.038872 30 C 6.503697 6.954161 6.912147 6.977200 6.801466 31 C 10.003373 10.292220 10.215307 10.439651 10.434598 32 H 5.542343 6.151432 6.821013 6.422993 5.614796 33 H 5.553292 6.154427 6.026918 4.910643 3.901632 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304313 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383878 3.707708 2.727288 37 H 5.540310 6.346027 7.181650 7.589419 7.141484 38 H 7.142969 7.748388 8.297483 8.704493 8.420763 39 H 9.177001 9.611991 9.914330 10.307676 10.173986 40 H 8.327622 8.601211 8.286342 8.284424 8.271955 41 H 5.986543 6.427981 6.240913 6.155278 5.961782 42 H 4.316299 5.255776 5.275263 4.260732 2.959183 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019857 2.507617 1.401478 27 C 7.286682 5.975991 4.404504 3.778793 2.422221 28 C 7.450118 6.306029 5.208855 4.267803 2.792600 29 C 6.486140 5.516875 4.957499 3.765375 2.422496 30 C 5.124164 4.130345 3.776464 2.486068 1.400826 31 C 8.830693 7.726522 6.622710 5.705707 4.230513 32 H 6.296548 7.324841 9.051768 9.462698 10.891159 33 H 5.004230 6.456260 8.791102 8.601128 9.774767 34 H 2.957808 3.053308 4.256116 4.662598 6.006905 35 H 4.884521 5.290009 6.705993 6.302890 7.011549 36 H 1.085515 2.132786 4.487765 3.915235 4.949050 37 H 4.931284 3.482705 1.080099 2.213589 2.947503 38 H 6.302162 4.846374 2.716966 2.736112 2.163106 39 H 8.232908 6.871317 5.064991 4.654487 3.406367 40 H 6.945989 6.153617 5.901474 4.635259 3.406823 41 H 4.464766 3.730825 4.045256 2.677188 2.147297 42 H 2.751389 4.143465 6.476921 6.202067 7.348246 43 H 3.088172 4.117981 6.093898 6.143294 7.421965 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912168 13.231742 13.614567 12.742849 11.368121 33 H 11.064282 12.184786 12.158887 11.007432 9.758442 34 H 6.903731 8.188323 8.664653 7.980476 6.655700 35 H 8.074200 8.937263 8.865938 7.917871 6.933924 36 H 6.279586 7.341867 7.314927 6.218892 4.926348 37 H 2.908176 4.245188 5.286792 5.319333 4.321022 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626650 9.738872 9.746295 8.644203 7.374257 43 H 8.543035 9.754965 9.981945 9.051325 7.732996 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061715 5.527232 6.130956 0.000000 35 H 9.992762 7.849680 7.017689 4.186073 0.000000 36 H 8.633576 6.862099 4.857738 3.968879 5.133712 37 H 6.629220 9.746042 9.767425 4.952511 7.506893 38 H 4.585856 11.765863 11.286036 6.767955 8.399197 39 H 2.674226 14.043836 13.169386 8.954232 9.822259 40 H 2.674246 13.218538 11.182858 8.615142 8.125653 41 H 4.599750 10.742140 8.866532 6.285795 6.313308 42 H 11.054006 5.194374 2.568140 4.800214 6.249702 43 H 11.343281 4.809712 3.514597 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639100 2.235958 0.000000 39 H 8.346246 4.693895 2.458678 0.000000 40 H 6.533036 6.343159 4.959136 4.302033 0.000000 41 H 4.109031 4.797095 4.296791 4.958086 2.482184 42 H 2.485611 7.481134 8.871616 10.715874 8.898284 43 H 3.242774 6.967338 8.596777 10.638540 9.473014 41 42 43 41 H 0.000000 42 H 6.538678 0.000000 43 H 7.079720 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637328 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673283866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000122 0.000092 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. B after Tr= -0.000193 0.000134 -0.000089 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000396 -0.000000142 -0.000001126 2 9 0.000000166 0.000002016 -0.000000087 3 9 0.000000430 0.000001054 0.000001129 4 8 -0.000000205 0.000000822 -0.000000939 5 1 -0.000000237 0.000001170 -0.000000953 6 7 0.000000382 0.000002224 0.000000152 7 7 0.000000008 0.000001690 -0.000000589 8 7 -0.000000013 0.000001387 -0.000000172 9 7 -0.000000176 -0.000000772 -0.000000147 10 7 -0.000000205 -0.000003592 0.000000686 11 6 -0.000000000 0.000002151 -0.000000400 12 6 0.000000505 0.000001621 0.000000573 13 6 0.000000084 0.000000629 0.000000063 14 6 -0.000000124 0.000000477 -0.000000335 15 6 0.000000330 0.000001111 0.000000184 16 6 0.000000235 0.000001290 -0.000000024 17 6 0.000000289 0.000001723 0.000000204 18 6 0.000000526 0.000001438 0.000000925 19 6 0.000000839 0.000001477 0.000001027 20 6 0.000000552 0.000001131 0.000000885 21 6 -0.000000024 0.000000049 0.000000093 22 6 -0.000000098 -0.000000151 -0.000000281 23 6 -0.000000496 -0.000000653 -0.000001049 24 6 -0.000000292 -0.000001047 -0.000000388 25 6 -0.000000246 -0.000001530 -0.000000207 26 6 -0.000000489 -0.000001870 -0.000000637 27 6 -0.000000471 -0.000002311 -0.000000358 28 6 -0.000000269 -0.000002640 0.000000241 29 6 -0.000000051 -0.000002296 0.000000753 30 6 -0.000000088 -0.000001802 0.000000433 31 6 -0.000000174 -0.000003084 0.000000530 32 1 0.000000057 0.000002705 -0.000000810 33 1 0.000000477 0.000001451 0.000000833 34 1 -0.000000094 0.000001282 -0.000000631 35 1 0.000000675 0.000001687 0.000001218 36 1 0.000000178 -0.000000195 0.000000464 37 1 -0.000000670 -0.000000871 -0.000001536 38 1 -0.000000715 -0.000001662 -0.000001070 39 1 -0.000000660 -0.000002610 -0.000000705 40 1 0.000000162 -0.000002480 0.000001182 41 1 0.000000117 -0.000001536 0.000000774 42 1 0.000000217 0.000000388 0.000000452 43 1 -0.000000035 0.000000271 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 68 DE= 4.05D-11 DEPred=-3.20D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 4.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00125 0.00209 0.00275 0.00718 Eigenvalues --- 0.01098 0.01214 0.01521 0.01540 0.01708 Eigenvalues --- 0.01802 0.01838 0.01947 0.01997 0.02069 Eigenvalues --- 0.02093 0.02120 0.02147 0.02165 0.02183 Eigenvalues --- 0.02206 0.02210 0.02215 0.02292 0.02347 Eigenvalues --- 0.02426 0.02511 0.02554 0.02601 0.02756 Eigenvalues --- 0.03162 0.03295 0.04037 0.05183 0.05605 Eigenvalues --- 0.05832 0.05951 0.06723 0.06841 0.07454 Eigenvalues --- 0.08255 0.08509 0.09127 0.10102 0.12451 Eigenvalues --- 0.13140 0.14227 0.15570 0.15676 0.15974 Eigenvalues --- 0.15998 0.16013 0.16036 0.16089 0.16234 Eigenvalues --- 0.16436 0.16804 0.17963 0.19421 0.20368 Eigenvalues --- 0.21952 0.22177 0.22705 0.22968 0.23778 Eigenvalues --- 0.23867 0.24060 0.24546 0.24699 0.24942 Eigenvalues --- 0.25141 0.25909 0.26925 0.28022 0.28536 Eigenvalues --- 0.29825 0.30396 0.31113 0.32491 0.32671 Eigenvalues --- 0.33297 0.33559 0.34376 0.34664 0.35000 Eigenvalues --- 0.35070 0.35248 0.35337 0.35382 0.35442 Eigenvalues --- 0.35497 0.35567 0.35656 0.35948 0.35994 Eigenvalues --- 0.36447 0.36942 0.38564 0.39938 0.42369 Eigenvalues --- 0.42691 0.43992 0.45699 0.45844 0.46550 Eigenvalues --- 0.46823 0.47621 0.48540 0.49520 0.50735 Eigenvalues --- 0.51147 0.51447 0.51891 0.52474 0.53833 Eigenvalues --- 0.55147 0.56558 0.57002 0.58531 0.61292 Eigenvalues --- 0.64690 0.68255 1.29880 Eigenvalue 1 is 3.49D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50082 0.49846 0.47315 0.47078 0.06324 D90 D25 D92 D24 D23 1 0.06030 0.05798 0.05794 0.05735 0.05407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.51315112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24270 0.75730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013835 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 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45743 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00001 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00001 -0.00000 -0.00851 D4 3.13787 -0.00000 0.00002 0.00000 0.00002 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00001 0.00001 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00001 -0.00001 -3.13682 D19 0.00038 -0.00000 0.00000 -0.00002 -0.00001 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00001 0.00001 -0.82764 D21 -2.98107 0.00000 -0.00001 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 -0.00001 0.00002 0.00001 1.22520 D23 2.30569 -0.00000 -0.00001 0.00002 0.00002 2.30570 D24 0.15227 0.00000 -0.00001 0.00003 0.00002 0.15229 D25 -1.92466 0.00000 -0.00001 0.00003 0.00002 -1.92464 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00001 -0.00001 -0.00000 -0.00039 D29 -3.13969 0.00000 -0.00000 -0.00001 -0.00002 -3.13971 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00001 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00001 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 0.00000 -0.00001 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00001 0.00001 0.07449 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 0.00001 -0.00001 0.00000 -2.86869 D48 0.28796 -0.00000 0.00001 -0.00001 -0.00000 0.28796 D49 -0.27983 -0.00000 0.00000 -0.00001 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00001 -0.00001 2.87681 D51 2.30128 0.00000 0.00001 -0.00001 -0.00000 2.30128 D52 -0.82526 0.00000 0.00001 -0.00001 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00001 0.00000 0.05979 D54 3.06512 -0.00000 -0.00001 0.00001 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00001 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00001 0.00001 0.00000 0.51899 D57 1.22670 0.00000 -0.00001 0.00001 0.00000 1.22670 D58 -2.05115 -0.00000 -0.00001 0.00001 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00001 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00001 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00001 -0.00001 -0.00000 2.74809 D74 -0.25174 0.00000 0.00000 -0.00001 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00002 -0.00008 -0.00006 -0.11259 D76 3.01609 0.00000 0.00002 -0.00008 -0.00006 3.01603 D77 1.20740 -0.00000 0.00002 -0.00008 -0.00006 1.20734 D78 -1.94717 0.00000 0.00002 -0.00008 -0.00006 -1.94723 D79 -2.72965 -0.00000 0.00002 -0.00007 -0.00005 -2.72970 D80 0.39897 0.00000 0.00002 -0.00007 -0.00005 0.39892 D81 0.00697 0.00000 -0.00001 0.00001 0.00000 0.00698 D82 -3.13711 0.00000 0.00000 0.00002 0.00002 -3.13709 D83 -3.13993 0.00000 -0.00002 0.00000 -0.00002 -3.13995 D84 -0.00082 -0.00000 -0.00001 0.00001 -0.00000 -0.00083 D85 -3.11796 -0.00000 -0.00017 0.00000 -0.00017 -3.11813 D86 0.02463 -0.00000 -0.00017 -0.00000 -0.00017 0.02446 D87 0.02623 -0.00000 -0.00018 -0.00001 -0.00018 0.02604 D88 -3.11437 -0.00000 -0.00018 -0.00001 -0.00019 -3.11456 D89 -3.13901 0.00000 -0.00001 -0.00001 -0.00001 -3.13902 D90 0.00429 -0.00000 -0.00002 -0.00000 -0.00002 0.00426 D91 0.00159 0.00000 -0.00001 0.00000 -0.00001 0.00158 D92 -3.13830 -0.00000 -0.00002 0.00000 -0.00002 -3.13832 D93 3.13945 0.00000 0.00001 0.00001 0.00001 3.13946 D94 -0.00163 -0.00000 0.00001 0.00000 0.00001 -0.00162 D95 -0.00117 0.00000 0.00001 -0.00000 0.00001 -0.00116 D96 3.14094 -0.00000 0.00001 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00002 -0.00000 0.00001 3.13906 D100 -0.00166 0.00000 0.00001 -0.00000 0.00001 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00001 -0.00000 0.00001 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-6.283143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662771 5.297895 7.303267 2 9 0 -1.115658 7.886286 3.839751 3 9 0 3.871833 9.625139 3.880066 4 8 0 3.127800 5.625994 4.908685 5 1 0 3.270952 5.387741 3.971079 6 7 0 5.252100 7.466591 0.949522 7 7 0 4.356850 6.058991 2.460712 8 7 0 4.951673 7.099793 3.082341 9 7 0 2.052646 7.546164 8.478876 10 7 0 -0.381640 9.414856 15.449888 11 6 0 4.559912 6.325020 1.182993 12 6 0 5.477053 7.928127 2.168087 13 6 0 4.940458 7.187640 4.534603 14 6 0 3.542850 6.931915 5.064730 15 6 0 2.414111 8.001714 4.925873 16 6 0 1.062380 7.494020 4.595246 17 6 0 0.109775 8.335848 4.151014 18 6 0 0.327091 9.769094 4.247051 19 6 0 1.611716 10.168293 4.193223 20 6 0 2.643265 9.340758 4.360003 21 6 0 3.073822 7.582690 6.296103 22 6 0 2.299693 6.919843 7.366327 23 6 0 1.022722 5.519469 8.877758 24 6 0 1.327028 6.766065 9.352720 25 6 0 0.954263 7.320390 10.668131 26 6 0 0.241036 6.558356 11.603413 27 6 0 -0.105474 7.092089 12.834231 28 6 0 0.262427 8.406696 13.146016 29 6 0 0.975726 9.178364 12.222466 30 6 0 1.316699 8.633840 10.993402 31 6 0 -0.094433 8.965076 14.422127 32 1 0 4.195840 5.673614 0.401781 33 1 0 5.998596 8.836177 2.433875 34 1 0 0.841138 6.442055 4.726796 35 1 0 -0.509998 10.399740 4.541393 36 1 0 3.695195 8.382507 6.686655 37 1 0 0.469742 4.725228 9.357350 38 1 0 -0.047653 5.538356 11.374919 39 1 0 -0.657208 6.498877 13.554584 40 1 0 1.257575 10.195557 12.470313 41 1 0 1.868538 9.222138 10.270216 42 1 0 5.320230 8.165818 4.818360 43 1 0 5.591560 6.411174 4.945051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139588 0.000000 3 F 5.943340 5.282073 0.000000 4 O 2.826302 4.925289 4.195808 0.000000 5 H 3.701053 5.049982 4.280757 0.977937 0.000000 6 N 7.612923 7.005563 3.892629 4.855452 4.168498 7 N 5.593538 5.932040 3.868749 2.773197 1.977614 8 N 5.646232 6.164799 2.860034 2.972226 2.558476 9 N 2.566861 5.628082 5.364758 4.193957 5.144248 10 N 9.353952 11.733311 12.328707 11.738339 12.701265 11 C 6.848808 6.458174 4.317226 4.052205 3.211438 12 C 6.916425 6.801474 2.896110 4.281318 3.817227 13 C 4.688269 6.135753 2.740763 2.421653 2.518818 14 C 3.348995 4.910508 2.960593 1.379147 1.911668 15 C 3.677927 3.694895 2.419540 2.480664 2.911814 16 C 3.537911 2.338481 3.598079 2.802450 3.115090 17 C 4.645175 1.341893 3.986071 4.126240 4.326287 18 C 5.578182 2.406738 3.566594 5.044503 5.285711 19 C 5.778906 3.573664 2.345466 4.841785 5.065184 20 C 5.095970 4.063946 1.349293 3.786199 4.021392 21 C 2.868054 4.865961 3.262768 2.399271 3.203498 22 C 1.743664 5.003536 4.684470 2.898243 3.849466 23 C 1.713995 5.962885 7.067594 4.494023 5.398832 24 C 2.543326 6.133060 6.678343 4.928690 5.885633 25 C 3.989334 7.157624 7.739632 6.384862 7.345249 26 C 4.701207 7.992400 9.068513 7.349972 8.294772 27 C 6.077614 9.085807 10.119900 8.684341 9.636416 28 C 6.764860 9.422128 10.018494 9.154031 10.116559 29 C 6.303062 8.735746 8.842097 8.410836 9.366017 30 C 4.986522 7.592754 7.623052 7.025028 7.979303 31 C 8.198424 10.686130 11.282819 10.584793 11.547621 32 H 7.361258 6.702803 5.274277 4.631972 3.698248 33 H 7.418207 7.313781 2.690177 4.967034 4.657763 34 H 2.936389 2.588764 4.475945 2.434720 2.754393 35 H 6.194973 2.678913 4.498645 6.013080 6.304044 36 H 3.745102 5.612076 3.074455 3.328886 4.064844 37 H 2.443466 6.553600 8.098394 5.259969 6.107177 38 H 4.422863 7.964431 9.393454 7.204399 8.114965 39 H 6.775221 9.824106 11.130230 9.478385 10.416747 40 H 7.130894 9.244001 8.997336 9.030884 9.970243 41 H 4.923903 7.213932 6.708921 6.577539 7.506563 42 H 5.270366 6.515863 2.260059 3.356429 3.554594 43 H 4.715502 6.955891 3.797529 2.586106 2.716847 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181320 6.613572 6.142165 0.000000 10 N 15.677863 14.227924 13.666015 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810729 15.411370 12 C 1.322316 2.198671 1.340903 7.190168 14.592494 13 C 3.609396 2.432173 1.454960 4.901560 12.346201 14 C 4.488023 2.864525 2.437793 3.775500 11.376208 15 C 4.914459 3.691264 3.263632 3.600279 10.980350 16 C 5.553900 4.179602 4.191766 4.008233 11.117467 17 C 6.119532 5.106746 5.110174 4.809234 11.360911 18 C 6.358532 5.761496 5.465206 5.082056 11.230821 19 C 5.574333 5.236766 4.669589 5.043491 11.456598 20 C 4.685072 4.160971 3.461661 4.531502 11.495264 21 C 5.774453 4.321810 3.753370 2.410110 9.954337 22 C 7.084563 5.388693 5.041619 1.300413 8.874604 23 C 9.194338 7.251618 7.177809 2.308105 7.767829 24 C 9.301111 7.561716 7.250316 1.377926 6.863753 25 C 10.627518 8.973876 8.577422 2.459727 5.388564 26 C 11.808515 10.038838 9.751509 3.744386 4.831427 27 C 13.041862 11.339732 10.985179 4.881884 3.509013 28 C 13.211173 11.681256 11.179203 5.072238 2.595965 29 C 12.177718 10.791401 10.181871 4.223541 3.509220 30 C 10.850317 9.416962 8.840318 2.836812 4.832661 31 C 14.571958 13.089488 12.551224 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563831 16.167738 33 H 2.153214 3.226270 2.128752 7.333259 14.507201 34 H 5.896953 4.200251 4.475863 4.094497 11.194527 35 H 7.396396 6.845257 6.545864 5.496708 10.953617 36 H 6.014778 4.867762 4.026807 2.570893 9.720112 37 H 10.053735 8.028209 8.068582 3.351863 7.735404 38 H 11.853032 9.956595 9.808068 4.102391 5.634197 39 H 13.955070 12.182293 11.894895 5.848327 3.488703 40 H 12.495283 11.265380 10.552921 4.856232 3.489182 41 H 10.070044 8.785531 8.104050 2.460017 5.650614 42 H 3.932107 3.305348 2.070267 4.945751 12.128513 43 H 4.146491 2.796512 2.086466 5.128356 12.452021 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537055 0.000000 14 C 4.058402 3.622723 1.516489 0.000000 15 C 4.628706 4.122186 2.682954 1.561346 0.000000 16 C 5.024218 5.056569 3.890635 2.586331 1.481298 17 C 5.714569 5.736368 4.980063 3.819936 2.453980 18 C 6.258345 5.850928 5.294313 4.365695 2.817816 19 C 5.702990 4.905135 4.481223 3.868196 2.423774 20 C 4.781381 3.851023 3.153332 2.666161 1.471652 21 C 5.471206 4.789088 2.596783 1.469617 1.577444 22 C 6.610297 6.175269 3.881239 2.615900 2.671956 23 C 8.507058 8.406092 6.082306 4.783851 4.869794 24 C 8.797187 8.378069 6.037289 4.829516 4.722875 25 C 10.196044 9.647576 7.316252 6.184642 5.963966 26 C 11.282388 10.877385 8.511677 7.334568 7.169035 27 C 12.574004 12.067734 9.713619 8.584932 8.349722 28 C 12.880826 12.162905 9.875551 8.845526 8.506732 29 C 11.952319 11.086730 8.876110 7.929050 7.529523 30 C 10.587408 9.782268 7.545808 6.557549 6.198290 31 C 14.279619 13.501045 11.237106 10.243263 9.869129 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872349 4.071646 4.444650 34 H 5.138241 5.499737 4.171002 2.766479 2.224053 35 H 7.320259 6.898278 6.326540 5.359596 3.801153 36 H 5.938964 4.878415 2.758572 2.181299 2.210550 37 H 9.279491 9.328303 7.022084 5.721892 5.844136 38 H 11.212665 10.999960 8.625040 7.392712 7.329298 39 H 13.427764 13.012464 10.638060 9.481857 9.281496 40 H 12.381037 11.361386 9.251308 8.409310 7.941605 41 H 9.910319 8.963277 6.817121 5.928366 5.509001 42 H 4.145180 2.665527 1.087004 2.177681 2.912734 43 H 3.901897 3.166352 1.093298 2.117241 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358155 1.332938 0.000000 21 C 2.635655 3.735536 4.064912 3.639396 2.650409 22 C 3.088611 4.139934 4.662540 4.592856 3.875159 23 C 4.715966 5.577416 6.323501 6.625960 6.135024 24 C 4.820116 5.568093 6.007155 6.186809 5.769640 25 C 6.076329 6.649597 6.900708 7.104029 6.835722 26 C 7.117898 7.662568 8.026973 8.355915 8.122773 27 C 8.331045 8.774482 9.005172 9.331602 9.188287 28 C 8.636467 8.996576 9.002882 9.223681 9.150676 29 C 7.811467 8.161375 8.023524 8.114998 8.038991 30 C 6.503866 6.954405 6.912408 6.977393 6.801580 31 C 10.003491 10.292395 10.215493 10.439787 10.434676 32 H 5.542346 6.151437 6.821018 6.422996 5.614798 33 H 5.553300 6.154439 6.026932 4.910657 3.901643 34 H 1.082997 2.110182 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477804 4.391684 4.383881 3.707711 2.727290 37 H 5.540313 6.346030 7.181650 7.589419 7.141485 38 H 7.142882 7.748261 8.297354 8.704400 8.420709 39 H 9.176984 9.611964 9.914300 10.307653 10.173973 40 H 8.327850 8.601552 8.286719 8.284707 8.272118 41 H 5.986784 6.428328 6.241293 6.155568 5.961954 42 H 4.316293 5.255769 5.275257 4.260725 2.959175 43 H 4.669946 5.863859 6.283110 5.524522 4.197283 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614010 2.217088 1.368282 0.000000 25 C 4.865795 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019853 2.507616 1.401478 27 C 7.286682 5.975991 4.404503 3.778793 2.422221 28 C 7.450116 6.306028 5.208854 4.267803 2.792599 29 C 6.486136 5.516873 4.957499 3.765374 2.422496 30 C 5.124160 4.130344 3.776465 2.486067 1.400826 31 C 8.830691 7.726522 6.622710 5.705707 4.230513 32 H 6.296550 7.324846 9.051775 9.462708 10.891173 33 H 5.004232 6.456260 8.791104 8.601123 9.774757 34 H 2.957811 3.053324 4.256127 4.662643 6.006973 35 H 4.884521 5.290019 6.705992 6.302945 7.011660 36 H 1.085515 2.132783 4.487765 3.915227 4.949035 37 H 4.931283 3.482705 1.080099 2.213589 2.947503 38 H 6.302164 4.846375 2.716960 2.736111 2.163106 39 H 8.232908 6.871317 5.064989 4.654486 3.406366 40 H 6.945984 6.153615 5.901475 4.635259 3.406823 41 H 4.464759 3.730822 4.045258 2.677187 2.147296 42 H 2.751384 4.143457 6.476917 6.202048 7.348214 43 H 3.088171 4.117974 6.093899 6.143267 7.421917 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912171 13.231750 13.614588 12.742881 11.368150 33 H 11.064284 12.184782 12.158867 11.007399 9.758412 34 H 6.903731 8.188352 8.664755 7.980637 6.655857 35 H 8.074181 8.937301 8.866137 7.918208 6.934237 36 H 6.279589 7.341863 7.314904 6.218851 4.926305 37 H 2.908171 4.245186 5.286792 5.319335 4.321025 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626650 9.738858 9.746243 8.644117 7.374175 43 H 8.543041 9.754948 9.981863 9.051190 7.732867 31 32 33 34 35 31 C 0.000000 32 H 15.026985 0.000000 33 H 13.448413 4.169070 0.000000 34 H 10.061827 5.527232 6.130961 0.000000 35 H 9.992990 7.849686 7.017703 4.186073 0.000000 36 H 8.633551 6.862099 4.857737 3.968884 5.133714 37 H 6.629221 9.746049 9.767427 4.952521 7.506891 38 H 4.585856 11.765853 11.286054 6.767877 8.399041 39 H 2.674226 14.043838 13.169391 8.954223 9.822220 40 H 2.674245 13.218580 11.182812 8.615349 8.126116 41 H 4.599750 10.742178 8.866487 6.286010 6.313762 42 H 11.053947 5.194373 2.568137 4.800209 6.249695 43 H 11.343188 4.809713 3.514587 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639120 2.235947 0.000000 39 H 8.346252 4.693891 2.458678 0.000000 40 H 6.532981 6.343163 4.959136 4.302032 0.000000 41 H 4.108962 4.797099 4.296790 4.958086 2.482185 42 H 2.485603 7.481132 8.871651 10.715879 8.898168 43 H 3.242767 6.967340 8.596844 10.638555 9.472832 41 42 43 41 H 0.000000 42 H 6.538557 0.000000 43 H 7.079534 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276384 0.0637322 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3651436925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000069 -0.000072 0.000044 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3173 1142. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000614 -0.000000131 -0.000001007 2 9 0.000000402 0.000002173 -0.000000059 3 9 0.000000858 0.000001199 0.000001056 4 8 -0.000000320 0.000000594 -0.000000855 5 1 -0.000000226 0.000001199 -0.000000954 6 7 0.000000299 0.000002309 0.000000212 7 7 0.000000014 0.000001628 -0.000000720 8 7 0.000000297 0.000001401 0.000000122 9 7 -0.000000022 -0.000000899 -0.000000174 10 7 -0.000000203 -0.000003508 0.000000786 11 6 0.000000157 0.000002193 -0.000000552 12 6 0.000000287 0.000001676 0.000000143 13 6 0.000000193 0.000000510 -0.000000064 14 6 0.000000091 0.000000988 -0.000000168 15 6 -0.000000030 0.000000559 0.000000338 16 6 0.000000247 0.000001342 -0.000000104 17 6 0.000000096 0.000001624 0.000000143 18 6 0.000000692 0.000001815 0.000001047 19 6 0.000000569 0.000001203 0.000001161 20 6 0.000000215 0.000001214 0.000000846 21 6 0.000000135 0.000000172 -0.000000144 22 6 -0.000000152 -0.000000140 -0.000000207 23 6 -0.000000334 -0.000000794 -0.000001181 24 6 -0.000000440 -0.000001031 -0.000000347 25 6 -0.000000216 -0.000001703 -0.000000374 26 6 -0.000000615 -0.000001712 -0.000000307 27 6 -0.000000450 -0.000002830 -0.000000634 28 6 -0.000000219 -0.000002194 0.000000420 29 6 0.000000083 -0.000002368 0.000000590 30 6 -0.000000043 -0.000001456 0.000000576 31 6 -0.000000224 -0.000003281 0.000000332 32 1 0.000000021 0.000002705 -0.000000750 33 1 0.000000538 0.000001306 0.000000834 34 1 -0.000000084 0.000001322 -0.000000585 35 1 0.000000674 0.000001589 0.000001146 36 1 0.000000178 -0.000000197 0.000000466 37 1 -0.000000588 -0.000000914 -0.000001627 38 1 -0.000000775 -0.000001574 -0.000000963 39 1 -0.000000641 -0.000002630 -0.000000650 40 1 0.000000117 -0.000002423 0.000001170 41 1 -0.000000030 -0.000001581 0.000000865 42 1 0.000000285 0.000000348 0.000000492 43 1 -0.000000221 0.000000296 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000099 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 69 DE= -1.41D-11 DEPred=-6.28D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00076 0.00132 0.00288 0.00721 Eigenvalues --- 0.01152 0.01258 0.01519 0.01534 0.01727 Eigenvalues --- 0.01803 0.01842 0.01962 0.02009 0.02067 Eigenvalues --- 0.02094 0.02122 0.02147 0.02165 0.02184 Eigenvalues --- 0.02206 0.02213 0.02234 0.02292 0.02348 Eigenvalues --- 0.02437 0.02510 0.02552 0.02607 0.02779 Eigenvalues --- 0.03142 0.03300 0.04160 0.05308 0.05556 Eigenvalues --- 0.05824 0.05950 0.06724 0.06814 0.07449 Eigenvalues --- 0.08308 0.08576 0.09186 0.10046 0.12063 Eigenvalues --- 0.13049 0.14701 0.15566 0.15657 0.15976 Eigenvalues --- 0.15999 0.16014 0.16035 0.16102 0.16194 Eigenvalues --- 0.16562 0.16804 0.17931 0.19448 0.20407 Eigenvalues --- 0.21976 0.22337 0.22716 0.22950 0.23755 Eigenvalues --- 0.23895 0.24078 0.24550 0.24728 0.24947 Eigenvalues --- 0.25276 0.25945 0.26970 0.28220 0.28654 Eigenvalues --- 0.29844 0.30538 0.31174 0.32441 0.32679 Eigenvalues --- 0.33460 0.33649 0.34335 0.34628 0.35000 Eigenvalues --- 0.35069 0.35258 0.35348 0.35383 0.35443 Eigenvalues --- 0.35501 0.35565 0.35659 0.35944 0.35994 Eigenvalues --- 0.36476 0.37258 0.38548 0.40001 0.42382 Eigenvalues --- 0.42717 0.43951 0.45657 0.45840 0.46575 Eigenvalues --- 0.46901 0.47687 0.48418 0.49450 0.50770 Eigenvalues --- 0.51351 0.51638 0.52063 0.52480 0.54037 Eigenvalues --- 0.55186 0.56623 0.57397 0.58579 0.61437 Eigenvalues --- 0.64709 0.68511 1.30013 Eigenvalue 1 is 3.67D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50685 0.50331 0.47640 0.47286 0.06170 D83 D92 D4 D99 D57 1 0.06060 0.05818 -0.05044 -0.04449 0.03858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.19701467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.41895 0.14245 0.43860 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00001 -0.00000 -0.00001 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00001 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00001 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00001 -0.00000 0.00001 0.00037 D20 -0.82764 0.00000 -0.00001 0.00000 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00000 -0.00001 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00000 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00001 0.00000 -0.00001 2.30569 D24 0.15229 -0.00000 -0.00002 0.00000 -0.00001 0.15228 D25 -1.92464 -0.00000 -0.00002 0.00000 -0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 -0.00000 0.00001 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00001 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00001 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00001 -0.00000 -0.00001 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00001 -0.00000 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00001 -0.00000 0.00001 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87681 0.00000 0.00001 0.00000 0.00001 2.87682 D51 2.30128 -0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00001 -0.00000 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00001 -0.00000 -0.00001 0.05978 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00001 -0.00000 -0.00001 -2.48636 D56 0.51899 0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 0.00000 -0.00001 0.00000 -0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00001 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11259 0.00000 0.00005 0.00000 0.00005 -0.11254 D76 3.01603 0.00000 0.00005 0.00000 0.00005 3.01608 D77 1.20734 0.00000 0.00005 0.00000 0.00005 1.20739 D78 -1.94723 0.00000 0.00005 0.00000 0.00005 -1.94718 D79 -2.72970 0.00000 0.00004 0.00000 0.00004 -2.72966 D80 0.39892 0.00000 0.00004 0.00000 0.00004 0.39896 D81 0.00698 -0.00000 -0.00001 -0.00000 -0.00001 0.00697 D82 -3.13709 -0.00000 -0.00001 0.00000 -0.00001 -3.13710 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00001 0.00000 -0.00000 -0.00083 D85 -3.11813 -0.00000 -0.00000 0.00000 -0.00000 -3.11813 D86 0.02446 0.00000 0.00000 -0.00000 0.00000 0.02446 D87 0.02604 0.00000 0.00000 -0.00000 0.00000 0.02605 D88 -3.11456 0.00000 0.00001 -0.00000 0.00001 -3.11455 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.074565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662855 5.297855 7.303294 2 9 0 -1.115652 7.886328 3.839840 3 9 0 3.871860 9.625134 3.880091 4 8 0 3.127803 5.625984 4.908673 5 1 0 3.270937 5.387740 3.971062 6 7 0 5.252036 7.466609 0.949489 7 7 0 4.356814 6.058993 2.460682 8 7 0 4.951656 7.099785 3.082310 9 7 0 2.052675 7.546146 8.478879 10 7 0 -0.381755 9.414903 15.449823 11 6 0 4.559848 6.325038 1.182961 12 6 0 5.477019 7.928128 2.168055 13 6 0 4.940470 7.187614 4.534574 14 6 0 3.542869 6.931900 5.064726 15 6 0 2.414137 8.001712 4.925900 16 6 0 1.062395 7.494034 4.595294 17 6 0 0.109791 8.335876 4.151084 18 6 0 0.327124 9.769119 4.247127 19 6 0 1.611752 10.168306 4.193281 20 6 0 2.643295 9.340759 4.360039 21 6 0 3.073869 7.582666 6.296113 22 6 0 2.299745 6.919817 7.366340 23 6 0 1.022792 5.519433 8.877778 24 6 0 1.327065 6.766044 9.352727 25 6 0 0.954271 7.320382 10.668125 26 6 0 0.241050 6.558347 11.603411 27 6 0 -0.105491 7.092094 12.834214 28 6 0 0.262372 8.406717 13.145980 29 6 0 0.975664 9.178386 12.222425 30 6 0 1.316669 8.633848 10.993377 31 6 0 -0.094521 8.965112 14.422075 32 1 0 4.195755 5.673644 0.401749 33 1 0 5.998574 8.836172 2.433843 34 1 0 0.841145 6.442072 4.726845 35 1 0 -0.509954 10.399770 4.541488 36 1 0 3.695255 8.382473 6.686663 37 1 0 0.469826 4.725186 9.357375 38 1 0 -0.047611 5.538336 11.374933 39 1 0 -0.657219 6.498881 13.554571 40 1 0 1.257482 10.195591 12.470256 41 1 0 1.868501 9.222147 10.270187 42 1 0 5.320261 8.165783 4.818336 43 1 0 5.591569 6.411134 4.945000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049982 4.280758 0.977937 0.000000 6 N 7.612920 7.005551 3.892627 4.855450 4.168495 7 N 5.593535 5.932041 3.868754 2.773197 1.977614 8 N 5.646226 6.164797 2.860035 2.972226 2.558475 9 N 2.566861 5.628028 5.364743 4.193959 5.144248 10 N 9.353954 11.733152 12.328672 11.738346 12.701266 11 C 6.848806 6.458168 4.317229 4.052204 3.211437 12 C 6.916420 6.801465 2.896106 4.281316 3.817225 13 C 4.688258 6.135754 2.740762 2.421652 2.518816 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677944 3.694895 2.419539 2.480665 2.911816 16 C 3.537941 2.338481 3.598082 2.802450 3.115092 17 C 4.645214 1.341892 3.986074 4.126239 4.326286 18 C 5.578220 2.406737 3.566595 5.044503 5.285709 19 C 5.778935 3.573664 2.345466 4.841785 5.065184 20 C 5.095987 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003527 4.684465 2.898243 3.849465 23 C 1.713995 5.962882 7.067591 4.494021 5.398830 24 C 2.543326 6.133011 6.678332 4.928692 5.885632 25 C 3.989335 7.157538 7.739613 6.384866 7.345249 26 C 4.701210 7.992322 9.068496 7.349977 8.294774 27 C 6.077616 9.085703 10.119878 8.684347 9.636418 28 C 6.764862 9.421995 10.018465 9.154037 10.116560 29 C 6.303063 8.735602 8.842063 8.410840 9.366016 30 C 4.986522 7.592631 7.623023 7.025032 7.979303 31 C 8.198426 10.685981 11.282785 10.584799 11.547622 32 H 7.361258 6.702797 5.274281 4.631971 3.698246 33 H 7.418201 7.313771 2.690169 4.967033 4.657760 34 H 2.936415 2.588765 4.475948 2.434721 2.754399 35 H 6.195016 2.678912 4.498645 6.013080 6.304044 36 H 3.745097 5.612075 3.074450 3.328886 4.064845 37 H 2.443464 6.553606 8.098393 5.259965 6.107174 38 H 4.422869 7.964383 9.393445 7.204405 8.114970 39 H 6.775225 9.824009 11.130210 9.478391 10.416750 40 H 7.130894 9.243838 8.997296 9.030889 9.970242 41 H 4.923903 7.213802 6.708888 6.577543 7.506562 42 H 5.270356 6.515867 2.260060 3.356429 3.554593 43 H 4.715478 6.955889 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613575 6.142172 0.000000 10 N 15.677855 14.227929 13.666032 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592502 13 C 3.609396 2.432173 1.454960 4.901576 12.346237 14 C 4.488021 2.864527 2.437794 3.775502 11.376214 15 C 4.914453 3.691267 3.263633 3.600257 10.980304 16 C 5.553894 4.179606 4.191766 4.008192 11.117379 17 C 6.119519 5.106746 5.110172 4.809187 11.360785 18 C 6.358516 5.761494 5.465202 5.082013 11.230689 19 C 5.574318 5.236765 4.669586 5.043460 11.456502 20 C 4.685064 4.160972 3.461659 4.531479 11.495205 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577431 2.459728 5.388565 26 C 11.808512 10.038842 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985191 4.881884 3.509013 28 C 13.211167 11.681261 11.179217 5.072238 2.595965 29 C 12.177710 10.791405 10.181886 4.223541 3.509220 30 C 10.850310 9.416965 8.840331 2.836812 4.832661 31 C 14.571951 13.089493 12.551240 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167720 33 H 2.153213 3.226270 2.128752 7.333263 14.507215 34 H 5.896953 4.200258 4.475867 4.094453 11.194440 35 H 7.396379 6.845256 6.545860 5.496662 10.953455 36 H 6.014777 4.867765 4.026809 2.570904 9.720129 37 H 10.053730 8.028206 8.068579 3.351863 7.735409 38 H 11.853032 9.956601 9.808077 4.102394 5.634195 39 H 13.955066 12.182298 11.894907 5.848328 3.488703 40 H 12.495274 11.265384 10.552936 4.856232 3.489182 41 H 10.070037 8.785534 8.104063 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945770 12.128554 43 H 4.146494 2.796509 2.086466 5.128384 12.452090 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628704 4.122180 2.682956 1.561347 0.000000 16 C 5.024216 5.056563 3.890636 2.586331 1.481298 17 C 5.714563 5.736358 4.980064 3.819936 2.453980 18 C 6.258335 5.850915 5.294314 4.365695 2.817815 19 C 5.702982 4.905122 4.481224 3.868197 2.423774 20 C 4.781378 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469617 1.577444 22 C 6.610295 6.175268 3.881243 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797184 8.378070 6.037302 4.829518 4.722859 25 C 10.196040 9.647579 7.316274 6.184645 5.963938 26 C 11.282385 10.877390 8.511697 7.334573 7.169014 27 C 12.573999 12.067739 9.713644 8.584937 8.349692 28 C 12.880819 12.162912 9.875583 8.845531 8.506693 29 C 11.952311 11.086735 8.876144 7.929054 7.529478 30 C 10.587401 9.782273 7.545838 6.557553 6.198250 31 C 14.279611 13.501052 11.237140 10.243268 9.869085 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138245 5.499736 4.171004 2.766479 2.224052 35 H 7.320248 6.898264 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758575 2.181299 2.210550 37 H 9.279486 9.328298 7.022082 5.721890 5.844137 38 H 11.212665 10.999965 8.625056 7.392718 7.329287 39 H 13.427760 13.012470 10.638084 9.481862 9.281470 40 H 12.381027 11.361392 9.251345 8.409314 7.941553 41 H 9.910311 8.963283 6.817154 5.928370 5.508955 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639399 2.650409 22 C 3.088601 4.139927 4.662536 4.592855 3.875156 23 C 4.715962 5.577415 6.323505 6.625965 6.135025 24 C 4.820082 5.568053 6.007120 6.186786 5.769623 25 C 6.076276 6.649526 6.900640 7.103982 6.835691 26 C 7.117853 7.662507 8.026915 8.355876 8.122748 27 C 8.330986 8.774400 9.005092 9.331545 9.188251 28 C 8.636392 8.996469 9.002772 9.223602 9.150627 29 C 7.811383 8.161257 8.023400 8.114907 8.038935 30 C 6.503791 6.954302 6.912302 6.977316 6.801531 31 C 10.003408 10.292276 10.215370 10.439697 10.434621 32 H 5.542344 6.151430 6.821008 6.422988 5.614795 33 H 5.553293 6.154428 6.026918 4.910643 3.901633 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540314 6.346036 7.181661 7.589428 7.141488 38 H 7.142855 7.748226 8.297322 8.704380 8.420696 39 H 9.176930 9.611890 9.914226 10.307602 10.173941 40 H 8.327755 8.601417 8.286573 8.284599 8.272051 41 H 5.986702 6.428217 6.241176 6.155480 5.961898 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324843 9.051770 9.462702 10.891163 33 H 5.004230 6.456259 8.791102 8.601127 9.774764 34 H 2.957806 3.053308 4.256115 4.662603 6.006916 35 H 4.884524 5.290016 6.705999 6.302907 7.011581 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045258 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202063 7.348238 43 H 3.088172 4.117979 6.093898 6.143290 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231739 13.614573 12.742864 11.368136 33 H 11.064292 12.184792 12.158878 11.007410 9.758422 34 H 6.903680 8.188290 8.664678 7.980554 6.655782 35 H 8.074113 8.937205 8.866004 7.918058 6.934112 36 H 6.279600 7.341875 7.314919 6.218868 4.926321 37 H 2.908177 4.245192 5.286798 5.319339 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626672 9.738886 9.746278 8.644156 7.374209 43 H 8.543077 9.754993 9.981922 9.051253 7.732922 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061744 5.527237 6.130959 0.000000 35 H 9.992840 7.849676 7.017688 4.186072 0.000000 36 H 8.633566 6.862099 4.857737 3.968878 5.133717 37 H 6.629226 9.746044 9.767424 4.952514 7.506907 38 H 4.585855 11.765850 11.286061 6.767843 8.399005 39 H 2.674226 14.043828 13.169400 8.954165 9.822133 40 H 2.674246 13.218560 11.182825 8.615258 8.125940 41 H 4.599750 10.742163 8.866497 6.285931 6.313624 42 H 11.053986 5.194374 2.568139 4.800213 6.249701 43 H 11.343252 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639129 2.235954 0.000000 39 H 8.346263 4.693897 2.458676 0.000000 40 H 6.532999 6.343166 4.959135 4.302032 0.000000 41 H 4.108981 4.797101 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871668 10.715906 8.898212 43 H 3.242772 6.967333 8.596869 10.638598 9.472904 41 42 43 41 H 0.000000 42 H 6.538596 0.000000 43 H 7.079594 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276405 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666081312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000044 -0.000016 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3173 1142. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000484 -0.000000104 -0.000001127 2 9 0.000000267 0.000002083 -0.000000058 3 9 0.000000617 0.000001113 0.000001055 4 8 -0.000000258 0.000000763 -0.000000883 5 1 -0.000000225 0.000001185 -0.000000953 6 7 0.000000392 0.000002248 0.000000128 7 7 -0.000000033 0.000001679 -0.000000599 8 7 0.000000150 0.000001319 -0.000000068 9 7 -0.000000076 -0.000000751 -0.000000006 10 7 -0.000000170 -0.000003573 0.000000721 11 6 0.000000112 0.000002239 -0.000000432 12 6 0.000000355 0.000001629 0.000000375 13 6 0.000000066 0.000000616 -0.000000015 14 6 0.000000006 0.000000606 -0.000000253 15 6 0.000000204 0.000000845 0.000000261 16 6 0.000000087 0.000001301 -0.000000122 17 6 0.000000327 0.000001705 0.000000212 18 6 0.000000580 0.000001635 0.000000918 19 6 0.000000591 0.000001381 0.000001178 20 6 0.000000508 0.000001144 0.000000879 21 6 0.000000032 0.000000116 0.000000052 22 6 -0.000000172 -0.000000221 -0.000000294 23 6 -0.000000515 -0.000000706 -0.000001057 24 6 -0.000000311 -0.000000987 -0.000000447 25 6 -0.000000288 -0.000001565 -0.000000220 26 6 -0.000000487 -0.000001848 -0.000000616 27 6 -0.000000475 -0.000002413 -0.000000388 28 6 -0.000000228 -0.000002579 0.000000263 29 6 -0.000000015 -0.000002286 0.000000672 30 6 -0.000000065 -0.000001779 0.000000444 31 6 -0.000000235 -0.000003128 0.000000512 32 1 0.000000051 0.000002697 -0.000000780 33 1 0.000000513 0.000001387 0.000000832 34 1 -0.000000073 0.000001295 -0.000000630 35 1 0.000000698 0.000001618 0.000001162 36 1 0.000000174 -0.000000175 0.000000473 37 1 -0.000000690 -0.000000844 -0.000001477 38 1 -0.000000685 -0.000001688 -0.000001101 39 1 -0.000000630 -0.000002615 -0.000000692 40 1 0.000000151 -0.000002467 0.000001183 41 1 0.000000094 -0.000001538 0.000000765 42 1 0.000000242 0.000000386 0.000000474 43 1 -0.000000100 0.000000274 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 70 DE= -4.55D-11 DEPred=-4.07D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00106 0.00145 0.00219 0.00673 Eigenvalues --- 0.01105 0.01255 0.01517 0.01529 0.01723 Eigenvalues --- 0.01806 0.01849 0.01971 0.02002 0.02068 Eigenvalues --- 0.02097 0.02123 0.02147 0.02167 0.02184 Eigenvalues --- 0.02206 0.02212 0.02224 0.02291 0.02350 Eigenvalues --- 0.02439 0.02511 0.02558 0.02584 0.02766 Eigenvalues --- 0.03133 0.03307 0.04176 0.05260 0.05573 Eigenvalues --- 0.05826 0.05947 0.06711 0.06781 0.07442 Eigenvalues --- 0.08328 0.08449 0.09200 0.09810 0.12274 Eigenvalues --- 0.13135 0.14669 0.15545 0.15696 0.15977 Eigenvalues --- 0.16000 0.16012 0.16032 0.16102 0.16223 Eigenvalues --- 0.16505 0.16767 0.17929 0.19465 0.20401 Eigenvalues --- 0.21966 0.22267 0.22733 0.22986 0.23828 Eigenvalues --- 0.23976 0.24063 0.24491 0.24705 0.24940 Eigenvalues --- 0.25304 0.25956 0.27027 0.28262 0.28607 Eigenvalues --- 0.29749 0.30534 0.31167 0.32595 0.32701 Eigenvalues --- 0.33464 0.33765 0.34311 0.34661 0.34999 Eigenvalues --- 0.35073 0.35249 0.35345 0.35386 0.35443 Eigenvalues --- 0.35503 0.35561 0.35663 0.35944 0.35997 Eigenvalues --- 0.36518 0.37234 0.38569 0.40024 0.42378 Eigenvalues --- 0.42716 0.44031 0.45546 0.45845 0.46530 Eigenvalues --- 0.46880 0.47686 0.48541 0.49477 0.50662 Eigenvalues --- 0.51538 0.51733 0.52078 0.52540 0.53779 Eigenvalues --- 0.55089 0.56735 0.57216 0.58539 0.61662 Eigenvalues --- 0.64686 0.68378 1.29960 Eigenvalue 1 is 4.06D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50703 0.50496 0.47863 0.47655 0.06119 D83 D92 D4 D99 D84 1 0.06111 0.05913 -0.05064 -0.04553 0.03386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.13370739D-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: 0.39157 0.60843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00000 2.12835 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00001 0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00001 0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 -0.00001 -0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00000 -2.98107 D22 1.22519 -0.00000 0.00000 -0.00001 -0.00000 1.22519 D23 2.30569 0.00000 0.00001 -0.00001 -0.00000 2.30569 D24 0.15228 -0.00000 0.00001 -0.00001 -0.00001 0.15227 D25 -1.92465 0.00000 0.00001 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00001 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00001 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00001 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00001 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 -0.00000 0.00001 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00001 0.00000 2.92052 D38 1.61642 -0.00000 -0.00000 0.00001 0.00000 1.61643 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00000 0.07448 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 0.00000 -0.00001 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00001 0.00001 -2.86867 D48 0.28796 0.00000 -0.00000 0.00002 0.00001 0.28797 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 -0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 -0.00000 0.00002 0.00001 -0.82525 D53 0.05978 0.00000 0.00000 -0.00002 -0.00001 0.05976 D54 3.06512 -0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22669 -0.00000 0.00000 -0.00002 -0.00001 1.22668 D58 -2.05115 -0.00000 0.00000 -0.00001 -0.00001 -2.05117 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00001 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00001 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11254 -0.00000 -0.00003 0.00007 0.00004 -0.11250 D76 3.01608 -0.00000 -0.00003 0.00007 0.00004 3.01612 D77 1.20739 -0.00000 -0.00003 0.00006 0.00004 1.20742 D78 -1.94718 -0.00000 -0.00003 0.00006 0.00004 -1.94714 D79 -2.72966 -0.00000 -0.00003 0.00006 0.00003 -2.72963 D80 0.39896 -0.00000 -0.00003 0.00006 0.00003 0.39899 D81 0.00697 0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13710 0.00000 0.00001 -0.00001 -0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11813 -0.00000 0.00000 -0.00007 -0.00007 -3.11820 D86 0.02446 -0.00000 -0.00000 -0.00007 -0.00007 0.02440 D87 0.02605 -0.00000 -0.00000 -0.00007 -0.00007 0.02598 D88 -3.11455 -0.00000 -0.00000 -0.00006 -0.00007 -3.11462 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 -0.00000 0.00000 -0.00001 -0.00000 0.00157 D92 -3.13832 -0.00000 0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00001 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00001 0.00001 3.13907 D100 -0.00165 0.00000 -0.00000 0.00001 0.00001 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.905702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662937 5.297822 7.303323 2 9 0 -1.115650 7.886316 3.839896 3 9 0 3.871863 9.625135 3.880108 4 8 0 3.127819 5.625980 4.908671 5 1 0 3.270940 5.387741 3.971057 6 7 0 5.251985 7.466633 0.949465 7 7 0 4.356793 6.059004 2.460663 8 7 0 4.951643 7.099793 3.082289 9 7 0 2.052696 7.546137 8.478882 10 7 0 -0.381830 9.414938 15.449781 11 6 0 4.559804 6.325059 1.182940 12 6 0 5.476988 7.928144 2.168030 13 6 0 4.940480 7.187612 4.534553 14 6 0 3.542886 6.931896 5.064724 15 6 0 2.414149 8.001707 4.925920 16 6 0 1.062405 7.494028 4.595329 17 6 0 0.109795 8.335866 4.151126 18 6 0 0.327127 9.769109 4.247165 19 6 0 1.611754 10.168300 4.193306 20 6 0 2.643300 9.340755 4.360059 21 6 0 3.073901 7.582655 6.296121 22 6 0 2.299787 6.919801 7.366352 23 6 0 1.022861 5.519404 8.877801 24 6 0 1.327098 6.766029 9.352735 25 6 0 0.954279 7.320378 10.668122 26 6 0 0.240997 6.558369 11.603383 27 6 0 -0.105564 7.092125 12.834176 28 6 0 0.262337 8.406734 13.145957 29 6 0 0.975687 9.178379 12.222427 30 6 0 1.316712 8.633831 10.993389 31 6 0 -0.094578 8.965139 14.422042 32 1 0 4.195699 5.673669 0.401730 33 1 0 5.998546 8.836187 2.433815 34 1 0 0.841157 6.442065 4.726888 35 1 0 -0.509950 10.399760 4.541531 36 1 0 3.695291 8.382461 6.686666 37 1 0 0.469917 4.725146 9.357406 38 1 0 -0.047702 5.538371 11.374891 39 1 0 -0.657340 6.498931 13.554512 40 1 0 1.257533 10.195573 12.470269 41 1 0 1.868589 9.222112 10.270219 42 1 0 5.320277 8.165778 4.818317 43 1 0 5.591583 6.411128 4.944964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139667 0.000000 3 F 5.943348 5.282082 0.000000 4 O 2.826292 4.925285 4.195805 0.000000 5 H 3.701048 5.049975 4.280758 0.977937 0.000000 6 N 7.612918 7.005533 3.892626 4.855450 4.168494 7 N 5.593533 5.932030 3.868755 2.773198 1.977615 8 N 5.646221 6.164789 2.860033 2.972226 2.558475 9 N 2.566860 5.627995 5.364730 4.193960 5.144247 10 N 9.353956 11.733057 12.328643 11.738350 12.701266 11 C 6.848806 6.458151 4.317230 4.052204 3.211437 12 C 6.916416 6.801452 2.896103 4.281315 3.817224 13 C 4.688249 6.135751 2.740759 2.421652 2.518815 14 C 3.348989 4.910507 2.960588 1.379148 1.911669 15 C 3.677956 3.694894 2.419539 2.480666 2.911816 16 C 3.537964 2.338481 3.598084 2.802449 3.115090 17 C 4.645246 1.341892 3.986078 4.126237 4.326281 18 C 5.578252 2.406737 3.566597 5.044501 5.285703 19 C 5.778960 3.573665 2.345467 4.841784 5.065179 20 C 5.096001 4.063947 1.349293 3.786197 4.021390 21 C 2.868054 4.865962 3.262758 2.399271 3.203497 22 C 1.743664 5.003524 4.684459 2.898243 3.849465 23 C 1.713995 5.962885 7.067586 4.494019 5.398827 24 C 2.543326 6.132981 6.678321 4.928694 5.885632 25 C 3.989336 7.157483 7.739596 6.384868 7.345249 26 C 4.701213 7.992225 9.068474 7.349984 8.294777 27 C 6.077619 9.085598 10.119852 8.684353 9.636420 28 C 6.764864 9.421913 10.018440 9.154041 10.116561 29 C 6.303064 8.735556 8.842043 8.410841 9.366015 30 C 4.986523 7.592603 7.623008 7.025032 7.979301 31 C 8.198428 10.685890 11.282758 10.584803 11.547622 32 H 7.361259 6.702777 5.274283 4.631971 3.698247 33 H 7.418196 7.313761 2.690164 4.967032 4.657760 34 H 2.936432 2.588765 4.475952 2.434721 2.754401 35 H 6.195054 2.678910 4.498645 6.013080 6.304039 36 H 3.745094 5.612077 3.074441 3.328886 4.064844 37 H 2.443463 6.553620 8.098390 5.259961 6.107169 38 H 4.422874 7.964265 9.393423 7.204417 8.114976 39 H 6.775228 9.823882 11.130181 9.478399 10.416753 40 H 7.130894 9.243809 8.997277 9.030887 9.970239 41 H 4.923902 7.213812 6.708879 6.577540 7.506559 42 H 5.270348 6.515870 2.260058 3.356428 3.554592 43 H 4.715460 6.955884 3.797525 2.586098 2.716836 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613576 6.142177 0.000000 10 N 15.677849 14.227931 13.666042 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810723 15.411355 12 C 1.322316 2.198671 1.340903 7.190171 14.592505 13 C 3.609396 2.432173 1.454960 4.901588 12.346261 14 C 4.488020 2.864528 2.437794 3.775504 11.376216 15 C 4.914449 3.691266 3.263632 3.600241 10.980273 16 C 5.553886 4.179603 4.191763 4.008164 11.117322 17 C 6.119503 5.106736 5.110164 4.809159 11.360709 18 C 6.358494 5.761482 5.465193 5.081990 11.230613 19 C 5.574297 5.236755 4.669577 5.043444 11.456447 20 C 4.685053 4.160968 3.461655 4.531465 11.495167 21 C 5.774447 4.321812 3.753370 2.410112 9.954338 22 C 7.084557 5.388695 5.041621 1.300413 8.874604 23 C 9.194330 7.251616 7.177808 2.308104 7.767835 24 C 9.301104 7.561719 7.250326 1.377926 6.863754 25 C 10.627510 8.973881 8.577438 2.459728 5.388565 26 C 11.808510 10.038848 9.751532 3.744389 4.831427 27 C 13.041853 11.339742 10.985204 4.881885 3.509013 28 C 13.211161 11.681263 11.179226 5.072238 2.595965 29 C 12.177704 10.791405 10.181889 4.223540 3.509220 30 C 10.850305 9.416965 8.840333 2.836810 4.832661 31 C 14.571945 13.089496 12.551249 6.476534 1.158051 32 H 2.151853 2.100866 3.129006 8.563818 16.167706 33 H 2.153213 3.226270 2.128753 7.333266 14.507223 34 H 5.896954 4.200263 4.475870 4.094419 11.194379 35 H 7.396355 6.845243 6.545851 5.496640 10.953366 36 H 6.014775 4.867766 4.026810 2.570913 9.720139 37 H 10.053725 8.028203 8.068575 3.351863 7.735416 38 H 11.853032 9.956611 9.808096 4.102397 5.634194 39 H 13.955063 12.182305 11.894923 5.848329 3.488702 40 H 12.495266 11.265382 10.552937 4.856230 3.489183 41 H 10.070031 8.785532 8.104061 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945784 12.128580 43 H 4.146496 2.796507 2.086466 5.128405 12.452137 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628702 4.122177 2.682958 1.561348 0.000000 16 C 5.024210 5.056558 3.890636 2.586331 1.481297 17 C 5.714547 5.736346 4.980062 3.819935 2.453980 18 C 6.258315 5.850899 5.294312 4.365694 2.817815 19 C 5.702965 4.905107 4.481224 3.868198 2.423775 20 C 4.781370 3.851006 3.153333 2.666161 1.471652 21 C 5.471204 4.789084 2.596786 1.469616 1.577444 22 C 6.610294 6.175267 3.881246 2.615900 2.671949 23 C 8.507052 8.406087 6.082307 4.783849 4.869793 24 C 8.797181 8.378072 6.037312 4.829520 4.722846 25 C 10.196036 9.647582 7.316290 6.184648 5.963918 26 C 11.282382 10.877397 8.511724 7.334579 7.168984 27 C 12.573995 12.067745 9.713672 8.584942 8.349660 28 C 12.880814 12.162915 9.875604 8.845534 8.506665 29 C 11.952305 11.086735 8.876156 7.929054 7.529459 30 C 10.587397 9.782272 7.545846 6.557552 6.198236 31 C 14.279604 13.501055 11.237163 10.243271 9.869055 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872352 4.071643 4.444642 34 H 5.138248 5.499738 4.171005 2.766479 2.224051 35 H 7.320227 6.898247 6.326541 5.359598 3.801154 36 H 5.938964 4.878414 2.758578 2.181299 2.210549 37 H 9.279482 9.328294 7.022078 5.721887 5.844139 38 H 11.212665 10.999977 8.625090 7.392728 7.329254 39 H 13.427755 13.012478 10.638117 9.481869 9.281432 40 H 12.381020 11.361389 9.251352 8.409311 7.941537 41 H 9.910307 8.963278 6.817152 5.928367 5.508952 42 H 4.145182 2.665530 1.087004 2.177683 2.912744 43 H 3.901897 3.166359 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735539 4.064919 3.639405 2.650410 22 C 3.088595 4.139926 4.662540 4.592860 3.875155 23 C 4.715959 5.577420 6.323514 6.625974 6.135026 24 C 4.820058 5.568030 6.007103 6.186775 5.769612 25 C 6.076237 6.649482 6.900601 7.103955 6.835670 26 C 7.117794 7.662431 8.026843 8.355826 8.122714 27 C 8.330923 8.774317 9.005011 9.331488 9.188213 28 C 8.636341 8.996403 9.002708 9.223557 9.150595 29 C 7.811350 8.161219 8.023366 8.114882 8.038914 30 C 6.503767 6.954279 6.912284 6.977304 6.801518 31 C 10.003352 10.292204 10.215298 10.439646 10.434585 32 H 5.542338 6.151413 6.820986 6.422969 5.614787 33 H 5.553289 6.154418 6.026904 4.910629 3.901626 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391687 4.383890 3.707721 2.727291 37 H 5.540318 6.346049 7.181679 7.589443 7.141493 38 H 7.142786 7.748133 8.297236 8.704321 8.420658 39 H 9.176857 9.611790 9.914129 10.307533 10.173896 40 H 8.327731 8.601393 8.286553 8.284584 8.272035 41 H 5.986700 6.428225 6.241193 6.155494 5.961899 42 H 4.316300 5.255777 5.275266 4.260737 2.959186 43 H 4.669943 5.863854 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614013 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540366 1.475310 0.000000 26 C 6.102584 4.724582 3.019860 2.507619 1.401478 27 C 7.286685 5.975994 4.404509 3.778795 2.422221 28 C 7.450117 6.306029 5.208860 4.267805 2.792601 29 C 6.486134 5.516872 4.957504 3.765375 2.422497 30 C 5.124159 4.130342 3.776468 2.486068 1.400827 31 C 8.830691 7.726522 6.622715 5.705709 4.230514 32 H 6.296547 7.324841 9.051767 9.462696 10.891155 33 H 5.004228 6.456259 8.791101 8.601130 9.774770 34 H 2.957800 3.053294 4.256102 4.662570 6.006871 35 H 4.884532 5.290024 6.706014 6.302891 7.011539 36 H 1.085515 2.132787 4.487767 3.915241 4.949056 37 H 4.931283 3.482704 1.080099 2.213591 2.947510 38 H 6.302174 4.846383 2.716969 2.736116 2.163108 39 H 8.232913 6.871321 5.064995 4.654488 3.406367 40 H 6.945980 6.153612 5.901479 4.635260 3.406824 41 H 4.464756 3.730819 4.045260 2.677188 2.147297 42 H 2.751390 4.143466 6.476920 6.202075 7.348256 43 H 3.088175 4.117984 6.093898 6.143308 7.421985 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912153 13.231727 13.614562 12.742855 11.368129 33 H 11.064303 12.184803 12.158886 11.007413 9.758423 34 H 6.903615 8.188222 8.664622 7.980515 6.655751 35 H 8.074030 8.937110 8.865930 7.918021 6.934095 36 H 6.279615 7.341889 7.314930 6.218873 4.926325 37 H 2.908182 4.245198 5.286805 5.319345 4.321032 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626701 9.738916 9.746302 8.644170 7.374220 43 H 8.543125 9.755045 9.981963 9.051278 7.732940 31 32 33 34 35 31 C 0.000000 32 H 15.026955 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061685 5.527240 6.130960 0.000000 35 H 9.992755 7.849651 7.017674 4.186071 0.000000 36 H 8.633577 6.862098 4.857736 3.968873 5.133727 37 H 6.629233 9.746039 9.767421 4.952507 7.506932 38 H 4.585854 11.765841 11.286077 6.767768 8.398904 39 H 2.674226 14.043814 13.169415 8.954087 9.822017 40 H 2.674246 13.218550 11.182823 8.615227 8.125920 41 H 4.599749 10.742158 8.866493 6.285920 6.313649 42 H 11.054011 5.194374 2.568141 4.800215 6.249707 43 H 11.343297 4.809710 3.514598 4.755529 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639149 2.235959 0.000000 39 H 8.346280 4.693903 2.458675 0.000000 40 H 6.533001 6.343172 4.959135 4.302033 0.000000 41 H 4.108978 4.797105 4.296791 4.958086 2.482184 42 H 2.485611 7.481128 8.871704 10.715941 8.898220 43 H 3.242777 6.967326 8.596929 10.638659 9.472921 41 42 43 41 H 0.000000 42 H 6.538595 0.000000 43 H 7.079594 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637327 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675916519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000086 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2132 425. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000444 -0.000000134 -0.000001188 2 9 0.000000165 0.000002021 -0.000000052 3 9 0.000000413 0.000001101 0.000001039 4 8 -0.000000166 0.000000868 -0.000001042 5 1 -0.000000241 0.000001181 -0.000000869 6 7 0.000000488 0.000002318 -0.000000031 7 7 -0.000000031 0.000001687 -0.000000485 8 7 0.000000101 0.000001202 -0.000000180 9 7 -0.000000209 -0.000000557 0.000000147 10 7 -0.000000174 -0.000003563 0.000000661 11 6 0.000000064 0.000002303 -0.000000203 12 6 0.000000341 0.000001505 0.000000460 13 6 -0.000000061 0.000000680 -0.000000029 14 6 -0.000000121 0.000000354 -0.000000234 15 6 0.000000436 0.000001009 0.000000046 16 6 -0.000000095 0.000001342 -0.000000164 17 6 0.000000499 0.000001644 0.000000314 18 6 0.000000577 0.000001581 0.000000797 19 6 0.000000672 0.000001601 0.000001247 20 6 0.000000605 0.000001000 0.000000942 21 6 0.000000076 0.000000139 0.000000207 22 6 -0.000000172 -0.000000353 -0.000000341 23 6 -0.000000590 -0.000000615 -0.000001003 24 6 -0.000000215 -0.000000945 -0.000000503 25 6 -0.000000350 -0.000001424 -0.000000079 26 6 -0.000000323 -0.000001955 -0.000000972 27 6 -0.000000501 -0.000002003 -0.000000099 28 6 -0.000000217 -0.000002903 0.000000105 29 6 -0.000000129 -0.000002179 0.000000759 30 6 -0.000000078 -0.000002144 0.000000297 31 6 -0.000000247 -0.000003099 0.000000701 32 1 0.000000064 0.000002702 -0.000000798 33 1 0.000000503 0.000001444 0.000000854 34 1 -0.000000058 0.000001249 -0.000000680 35 1 0.000000689 0.000001615 0.000001174 36 1 0.000000142 -0.000000152 0.000000515 37 1 -0.000000784 -0.000000768 -0.000001332 38 1 -0.000000569 -0.000001817 -0.000001211 39 1 -0.000000587 -0.000002597 -0.000000720 40 1 0.000000141 -0.000002507 0.000001183 41 1 0.000000185 -0.000001495 0.000000655 42 1 0.000000212 0.000000414 0.000000480 43 1 -0.000000011 0.000000248 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000088 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 71 DE= 4.32D-11 DEPred=-8.91D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00141 0.00166 0.00259 0.00676 Eigenvalues --- 0.00944 0.01164 0.01524 0.01547 0.01721 Eigenvalues --- 0.01810 0.01866 0.01972 0.02005 0.02068 Eigenvalues --- 0.02099 0.02123 0.02142 0.02149 0.02168 Eigenvalues --- 0.02184 0.02207 0.02216 0.02291 0.02340 Eigenvalues --- 0.02435 0.02511 0.02570 0.02595 0.02809 Eigenvalues --- 0.03185 0.03318 0.04131 0.05243 0.05477 Eigenvalues --- 0.05835 0.05943 0.06700 0.06786 0.07421 Eigenvalues --- 0.08343 0.08418 0.09174 0.09680 0.12129 Eigenvalues --- 0.13110 0.14842 0.15418 0.15644 0.15974 Eigenvalues --- 0.16001 0.16013 0.16024 0.16093 0.16220 Eigenvalues --- 0.16537 0.16771 0.17958 0.19493 0.20364 Eigenvalues --- 0.21945 0.22134 0.22761 0.22940 0.23800 Eigenvalues --- 0.23941 0.24062 0.24460 0.24730 0.24980 Eigenvalues --- 0.25287 0.25969 0.27073 0.28364 0.28697 Eigenvalues --- 0.29825 0.30610 0.31167 0.32563 0.32708 Eigenvalues --- 0.33433 0.33619 0.34335 0.34642 0.35002 Eigenvalues --- 0.35072 0.35256 0.35352 0.35383 0.35443 Eigenvalues --- 0.35508 0.35561 0.35657 0.35955 0.35998 Eigenvalues --- 0.36491 0.37306 0.38791 0.39956 0.42382 Eigenvalues --- 0.42739 0.43938 0.45566 0.45828 0.46586 Eigenvalues --- 0.46833 0.47678 0.48456 0.49468 0.50765 Eigenvalues --- 0.51098 0.51581 0.51887 0.52498 0.53770 Eigenvalues --- 0.55164 0.56504 0.57145 0.58499 0.61112 Eigenvalues --- 0.64649 0.68579 1.29979 Eigenvalue 1 is 8.99D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50733 0.50262 0.47436 0.46966 0.06151 D92 D83 D25 D24 D19 1 0.05683 0.05407 -0.04894 -0.04793 0.04572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.47340629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29073 0.70927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00001 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 -0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 -0.00000 0.00000 0.15227 D25 -1.92466 0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00001 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 -0.00000 0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00000 -0.00001 -2.86868 D48 0.28797 -0.00000 -0.00001 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87683 -0.00000 -0.00001 -0.00000 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00001 -0.00000 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00001 -0.00001 -0.00001 -0.82526 D53 0.05976 0.00000 0.00001 0.00001 0.00002 0.05978 D54 3.06511 -0.00000 0.00001 0.00001 0.00001 3.06512 D55 -2.48637 0.00000 0.00001 0.00001 0.00001 -2.48635 D56 0.51897 0.00000 0.00001 0.00000 0.00001 0.51898 D57 1.22668 0.00000 0.00001 0.00001 0.00002 1.22669 D58 -2.05117 -0.00000 0.00001 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74811 -0.00000 -0.00001 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11250 -0.00000 -0.00003 -0.00003 -0.00005 -0.11255 D76 3.01612 -0.00000 -0.00003 -0.00003 -0.00005 3.01607 D77 1.20742 -0.00000 -0.00002 -0.00003 -0.00005 1.20737 D78 -1.94714 -0.00000 -0.00003 -0.00003 -0.00005 -1.94720 D79 -2.72963 -0.00000 -0.00002 -0.00002 -0.00005 -2.72967 D80 0.39899 -0.00000 -0.00002 -0.00002 -0.00005 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00001 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00001 -3.13709 D83 -3.13996 0.00000 0.00001 -0.00000 0.00001 -3.13995 D84 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11820 0.00000 0.00005 0.00000 0.00005 -3.11814 D86 0.02440 0.00000 0.00005 0.00000 0.00005 0.02445 D87 0.02598 0.00000 0.00005 0.00000 0.00005 0.02603 D88 -3.11462 0.00000 0.00005 -0.00000 0.00005 -3.11457 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 0.00001 -0.00000 0.00000 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00001 -0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.062928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662831 5.297867 7.303287 2 9 0 -1.115654 7.886304 3.839808 3 9 0 3.871846 9.625137 3.880084 4 8 0 3.127807 5.625988 4.908679 5 1 0 3.270948 5.387740 3.971070 6 7 0 5.252051 7.466608 0.949499 7 7 0 4.356833 6.058992 2.460693 8 7 0 4.951663 7.099791 3.082320 9 7 0 2.052666 7.546152 8.478878 10 7 0 -0.381712 9.414888 15.449846 11 6 0 4.559872 6.325033 1.182972 12 6 0 5.477024 7.928135 2.168064 13 6 0 4.940468 7.187627 4.534583 14 6 0 3.542865 6.931907 5.064728 15 6 0 2.414127 8.001711 4.925892 16 6 0 1.062390 7.494024 4.595277 17 6 0 0.109784 8.335859 4.151060 18 6 0 0.327108 9.769104 4.247101 19 6 0 1.611734 10.168298 4.193263 20 6 0 2.643281 9.340757 4.360028 21 6 0 3.073853 7.582674 6.296110 22 6 0 2.299729 6.919825 7.366336 23 6 0 1.022772 5.519444 8.877773 24 6 0 1.327053 6.766051 9.352725 25 6 0 0.954268 7.320385 10.668127 26 6 0 0.241027 6.558358 11.603404 27 6 0 -0.105502 7.092101 12.834212 28 6 0 0.262391 8.406712 13.145992 29 6 0 0.975703 9.178373 12.222446 30 6 0 1.316696 8.633839 10.993392 31 6 0 -0.094489 8.965101 14.422093 32 1 0 4.195789 5.673632 0.401761 33 1 0 5.998570 8.836184 2.433851 34 1 0 0.841145 6.442061 4.726828 35 1 0 -0.509976 10.399751 4.541454 36 1 0 3.695233 8.382487 6.686661 37 1 0 0.469804 4.725197 9.357369 38 1 0 -0.047659 5.538357 11.374914 39 1 0 -0.657246 6.498894 13.554562 40 1 0 1.257545 10.195569 12.470288 41 1 0 1.868543 9.222133 10.270210 42 1 0 5.320251 8.165800 4.818343 43 1 0 5.591569 6.411153 4.945017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139617 0.000000 3 F 5.943344 5.282075 0.000000 4 O 2.826299 4.925290 4.195807 0.000000 5 H 3.701052 5.049983 4.280758 0.977937 0.000000 6 N 7.612921 7.005548 3.892626 4.855451 4.168496 7 N 5.593539 5.932044 3.868756 2.773199 1.977616 8 N 5.646230 6.164798 2.860036 2.972227 2.558476 9 N 2.566861 5.628047 5.364746 4.193958 5.144248 10 N 9.353954 11.733210 12.328680 11.738343 12.701265 11 C 6.848808 6.458168 4.317230 4.052205 3.211438 12 C 6.916421 6.801461 2.896105 4.281316 3.817225 13 C 4.688264 6.135753 2.740762 2.421653 2.518816 14 C 3.348994 4.910509 2.960591 1.379148 1.911669 15 C 3.677938 3.694895 2.419540 2.480664 2.911815 16 C 3.537931 2.338481 3.598081 2.802451 3.115091 17 C 4.645201 1.341892 3.986073 4.126240 4.326287 18 C 5.578207 2.406737 3.566595 5.044504 5.285711 19 C 5.778924 3.573664 2.345466 4.841785 5.065185 20 C 5.095981 4.063945 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262764 2.399271 3.203497 22 C 1.743664 5.003531 4.684466 2.898243 3.849465 23 C 1.713995 5.962883 7.067591 4.494022 5.398830 24 C 2.543326 6.133028 6.678334 4.928692 5.885633 25 C 3.989335 7.157567 7.739617 6.384865 7.345249 26 C 4.701210 7.992336 9.068498 7.349977 8.294774 27 C 6.077616 9.085729 10.119881 8.684346 9.636418 28 C 6.764862 9.422042 10.018472 9.154035 10.116560 29 C 6.303063 8.735664 8.842073 8.410838 9.366016 30 C 4.986522 7.592687 7.623032 7.025029 7.979302 31 C 8.198426 10.686034 11.282793 10.584797 11.547621 32 H 7.361259 6.702799 5.274283 4.631972 3.698248 33 H 7.418202 7.313766 2.690166 4.967032 4.657760 34 H 2.936407 2.588765 4.475947 2.434722 2.754397 35 H 6.195001 2.678911 4.498645 6.013081 6.304045 36 H 3.745099 5.612076 3.074450 3.328886 4.064844 37 H 2.443464 6.553606 8.098392 5.259967 6.107175 38 H 4.422868 7.964376 9.393443 7.204406 8.114970 39 H 6.775224 9.824026 11.130211 9.478391 10.416750 40 H 7.130894 9.243914 8.997309 9.030885 9.970241 41 H 4.923902 7.213871 6.708900 6.577539 7.506561 42 H 5.270361 6.515867 2.260060 3.356429 3.554593 43 H 4.715487 6.955889 3.797528 2.586102 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613576 6.142171 0.000000 10 N 15.677855 14.227929 13.666026 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411365 12 C 1.322316 2.198671 1.340903 7.190167 14.592496 13 C 3.609396 2.432173 1.454960 4.901572 12.346225 14 C 4.488021 2.864529 2.437794 3.775501 11.376211 15 C 4.914453 3.691269 3.263634 3.600264 10.980319 16 C 5.553891 4.179608 4.191766 4.008206 11.117411 17 C 6.119518 5.106750 5.110173 4.809203 11.360830 18 C 6.358517 5.761499 5.465205 5.082027 11.230734 19 C 5.574320 5.236771 4.669589 5.043468 11.456532 20 C 4.685064 4.160976 3.461661 4.531485 11.495223 21 C 5.774450 4.321814 3.753371 2.410110 9.954337 22 C 7.084559 5.388697 5.041621 1.300413 8.874604 23 C 9.194334 7.251620 7.177810 2.308104 7.767832 24 C 9.301107 7.561720 7.250321 1.377926 6.863753 25 C 10.627514 8.973881 8.577429 2.459727 5.388565 26 C 11.808513 10.038844 9.751518 3.744387 4.831427 27 C 13.041858 11.339738 10.985189 4.881884 3.509013 28 C 13.211167 11.681261 11.179213 5.072238 2.595965 29 C 12.177710 10.791404 10.181879 4.223541 3.509220 30 C 10.850311 9.416965 8.840326 2.836811 4.832661 31 C 14.571951 13.089493 12.551235 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167727 33 H 2.153213 3.226270 2.128752 7.333259 14.507206 34 H 5.896949 4.200258 4.475866 4.094469 11.194472 35 H 7.396380 6.845261 6.545863 5.496678 10.953512 36 H 6.014777 4.867767 4.026810 2.570900 9.720121 37 H 10.053731 8.028209 8.068581 3.351863 7.735410 38 H 11.853032 9.956604 9.808079 4.102394 5.634195 39 H 13.955066 12.182300 11.894906 5.848328 3.488703 40 H 12.495274 11.265383 10.552928 4.856231 3.489182 41 H 10.070037 8.785534 8.104056 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945765 12.128539 43 H 4.146495 2.796508 2.086466 5.128375 12.452066 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122179 2.682956 1.561347 0.000000 16 C 5.024216 5.056560 3.890636 2.586332 1.481298 17 C 5.714564 5.736355 4.980064 3.819936 2.453980 18 C 6.258339 5.850914 5.294314 4.365695 2.817816 19 C 5.702986 4.905122 4.481224 3.868197 2.423774 20 C 4.781380 3.851014 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596785 1.469617 1.577444 22 C 6.610296 6.175267 3.881243 2.615900 2.671953 23 C 8.507056 8.406089 6.082308 4.783851 4.869793 24 C 8.797185 8.378069 6.037299 4.829518 4.722863 25 C 10.196042 9.647577 7.316268 6.184644 5.963946 26 C 11.282387 10.877389 8.511695 7.334572 7.169017 27 C 12.574001 12.067737 9.713639 8.584936 8.349698 28 C 12.880822 12.162907 9.875572 8.845529 8.506706 29 C 11.952314 11.086730 8.876129 7.929052 7.529496 30 C 10.587404 9.782268 7.545825 6.557550 6.198266 31 C 14.279614 13.501047 11.237129 10.243266 9.869099 32 H 1.080357 3.137542 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138243 5.499733 4.171004 2.766480 2.224052 35 H 7.320252 6.898263 6.326542 5.359597 3.801154 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279488 9.328299 7.022084 5.721891 5.844136 38 H 11.212666 10.999966 8.625058 7.392719 7.329284 39 H 13.427762 13.012468 10.638081 9.481862 9.281473 40 H 12.381030 11.361385 9.251327 8.409310 7.941575 41 H 9.910314 8.963276 6.817136 5.928366 5.508977 42 H 4.145181 2.665528 1.087004 2.177682 2.912739 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735537 4.064914 3.639397 2.650408 22 C 3.088605 4.139929 4.662537 4.592854 3.875156 23 C 4.715963 5.577415 6.323502 6.625961 6.135023 24 C 4.820093 5.568066 6.007130 6.186791 5.769627 25 C 6.076293 6.649549 6.900661 7.103994 6.835699 26 C 7.117861 7.662517 8.026923 8.355878 8.122750 27 C 8.331001 8.774419 9.005108 9.331554 9.188257 28 C 8.636418 8.996506 9.002808 9.223626 9.150641 29 C 7.811418 8.161307 8.023451 8.114941 8.038955 30 C 6.503824 6.954347 6.912348 6.977347 6.801550 31 C 10.003437 10.292318 10.215411 10.439725 10.434637 32 H 5.542346 6.151433 6.821014 6.422994 5.614799 33 H 5.553290 6.154424 6.026915 4.910640 3.901630 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477803 4.391684 4.383882 3.707711 2.727289 37 H 5.540314 6.346035 7.181657 7.589423 7.141486 38 H 7.142851 7.748218 8.297312 8.704370 8.420691 39 H 9.176940 9.611901 9.914235 10.307605 10.173943 40 H 8.327798 8.601479 8.286639 8.284645 8.272079 41 H 5.986744 6.428274 6.241237 6.155523 5.961924 42 H 4.316297 5.255773 5.275261 4.260730 2.959180 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124159 4.130343 3.776466 2.486068 1.400826 31 C 8.830690 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324845 9.051773 9.462705 10.891167 33 H 5.004228 6.456258 8.791101 8.601124 9.774760 34 H 2.957809 3.053315 4.256120 4.662617 6.006936 35 H 4.884524 5.290018 6.705995 6.302918 7.011606 36 H 1.085515 2.132785 4.487765 3.915232 4.949042 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716965 2.736113 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202059 7.348231 43 H 3.088172 4.117978 6.093900 6.143283 7.421943 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912166 13.231743 13.614579 12.742871 11.368142 33 H 11.064289 12.184787 12.158871 11.007401 9.758413 34 H 6.903692 8.188308 8.664706 7.980589 6.655815 35 H 8.074121 8.937225 8.866049 7.918121 6.934167 36 H 6.279598 7.341872 7.314912 6.218858 4.926312 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626670 9.738880 9.746266 8.644139 7.374194 43 H 8.543072 9.754984 9.981902 9.051226 7.732898 31 32 33 34 35 31 C 0.000000 32 H 15.026975 0.000000 33 H 13.448418 4.169070 0.000000 34 H 10.061775 5.527234 6.130954 0.000000 35 H 9.992891 7.849681 7.017686 4.186073 0.000000 36 H 8.633559 6.862100 4.857735 3.968881 5.133717 37 H 6.629227 9.746046 9.767424 4.952517 7.506901 38 H 4.585855 11.765851 11.286061 6.767844 8.398992 39 H 2.674226 14.043831 13.169397 8.954178 9.822143 40 H 2.674246 13.218568 11.182813 8.615300 8.126021 41 H 4.599750 10.742170 8.866487 6.285971 6.313698 42 H 11.053972 5.194373 2.568138 4.800213 6.249701 43 H 11.343230 4.809711 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639129 2.235953 0.000000 39 H 8.346261 4.693897 2.458677 0.000000 40 H 6.532988 6.343167 4.959136 4.302032 0.000000 41 H 4.108969 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481132 8.871671 10.715902 8.898191 43 H 3.242772 6.967336 8.596874 10.638592 9.472870 41 42 43 41 H 0.000000 42 H 6.538576 0.000000 43 H 7.079562 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276398 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660663803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000088 0.000048 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000428 -0.000000083 -0.000001110 2 9 0.000000253 0.000002071 -0.000000068 3 9 0.000000524 0.000001121 0.000001124 4 8 -0.000000260 0.000000807 -0.000000909 5 1 -0.000000218 0.000001150 -0.000000970 6 7 0.000000307 0.000002214 0.000000209 7 7 0.000000029 0.000001662 -0.000000600 8 7 0.000000018 0.000001362 -0.000000045 9 7 -0.000000162 -0.000000770 -0.000000208 10 7 -0.000000225 -0.000003561 0.000000654 11 6 0.000000054 0.000002211 -0.000000446 12 6 0.000000499 0.000001614 0.000000387 13 6 0.000000157 0.000000560 0.000000013 14 6 -0.000000106 0.000000522 -0.000000249 15 6 0.000000300 0.000001023 0.000000145 16 6 0.000000216 0.000001339 -0.000000067 17 6 0.000000224 0.000001729 0.000000192 18 6 0.000000543 0.000001434 0.000000973 19 6 0.000000827 0.000001475 0.000001083 20 6 0.000000418 0.000001112 0.000000852 21 6 -0.000000043 0.000000062 0.000000099 22 6 -0.000000016 -0.000000131 -0.000000262 23 6 -0.000000466 -0.000000759 -0.000001089 24 6 -0.000000315 -0.000001021 -0.000000387 25 6 -0.000000256 -0.000001544 -0.000000189 26 6 -0.000000500 -0.000001850 -0.000000560 27 6 -0.000000459 -0.000002412 -0.000000398 28 6 -0.000000244 -0.000002612 0.000000220 29 6 -0.000000016 -0.000002303 0.000000665 30 6 -0.000000063 -0.000001760 0.000000445 31 6 -0.000000196 -0.000003111 0.000000612 32 1 0.000000030 0.000002717 -0.000000791 33 1 0.000000494 0.000001441 0.000000843 34 1 -0.000000094 0.000001270 -0.000000618 35 1 0.000000679 0.000001673 0.000001196 36 1 0.000000147 -0.000000197 0.000000454 37 1 -0.000000694 -0.000000834 -0.000001472 38 1 -0.000000704 -0.000001689 -0.000001090 39 1 -0.000000650 -0.000002613 -0.000000704 40 1 0.000000145 -0.000002456 0.000001183 41 1 0.000000097 -0.000001550 0.000000775 42 1 0.000000246 0.000000399 0.000000467 43 1 -0.000000095 0.000000286 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000047 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 72 DE= -4.41D-11 DEPred=-3.06D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00098 0.00224 0.00267 0.00655 Eigenvalues --- 0.01117 0.01245 0.01508 0.01535 0.01700 Eigenvalues --- 0.01803 0.01839 0.01944 0.01993 0.02070 Eigenvalues --- 0.02094 0.02121 0.02147 0.02165 0.02183 Eigenvalues --- 0.02205 0.02212 0.02217 0.02294 0.02346 Eigenvalues --- 0.02428 0.02511 0.02552 0.02576 0.02767 Eigenvalues --- 0.03147 0.03293 0.03992 0.05210 0.05530 Eigenvalues --- 0.05848 0.05957 0.06732 0.06833 0.07467 Eigenvalues --- 0.08322 0.08462 0.09092 0.10243 0.12307 Eigenvalues --- 0.13128 0.14061 0.15585 0.15683 0.15960 Eigenvalues --- 0.15985 0.16001 0.16014 0.16064 0.16221 Eigenvalues --- 0.16508 0.16787 0.18000 0.19426 0.20286 Eigenvalues --- 0.21891 0.22110 0.22696 0.22953 0.23588 Eigenvalues --- 0.23831 0.24091 0.24471 0.24682 0.24833 Eigenvalues --- 0.25030 0.25964 0.26890 0.28200 0.28546 Eigenvalues --- 0.29837 0.30511 0.30980 0.32448 0.32694 Eigenvalues --- 0.33166 0.33516 0.34360 0.34624 0.35003 Eigenvalues --- 0.35058 0.35251 0.35355 0.35382 0.35443 Eigenvalues --- 0.35500 0.35562 0.35657 0.35948 0.35999 Eigenvalues --- 0.36439 0.37030 0.38357 0.39852 0.42365 Eigenvalues --- 0.42710 0.43704 0.45645 0.45842 0.46522 Eigenvalues --- 0.46658 0.47594 0.48502 0.49440 0.49682 Eigenvalues --- 0.50770 0.51494 0.51937 0.52485 0.53954 Eigenvalues --- 0.55133 0.56565 0.57164 0.58506 0.61268 Eigenvalues --- 0.64665 0.68534 1.29726 Eigenvalue 1 is 4.46D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50754 0.50555 0.47936 0.47738 0.06196 D90 D92 D4 D99 D84 1 0.06125 0.05928 -0.05139 -0.04561 0.03493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.37429089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66311 0.33689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22519 -0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 -0.00000 0.00000 0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00001 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00001 0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11255 0.00000 0.00002 0.00001 0.00003 -0.11252 D76 3.01607 0.00000 0.00002 0.00001 0.00003 3.01610 D77 1.20737 0.00000 0.00002 0.00001 0.00003 1.20740 D78 -1.94720 0.00000 0.00002 0.00001 0.00003 -1.94717 D79 -2.72967 0.00000 0.00002 0.00001 0.00003 -2.72965 D80 0.39895 0.00000 0.00002 0.00001 0.00003 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11814 -0.00000 -0.00002 0.00000 -0.00002 -3.11816 D86 0.02445 -0.00000 -0.00002 0.00000 -0.00002 0.02443 D87 0.02603 -0.00000 -0.00002 0.00000 -0.00002 0.02601 D88 -3.11457 0.00000 -0.00002 0.00000 -0.00001 -3.11458 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.528570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662888 5.297842 7.303306 2 9 0 -1.115653 7.886321 3.839865 3 9 0 3.871857 9.625135 3.880093 4 8 0 3.127812 5.625983 4.908673 5 1 0 3.270941 5.387740 3.971061 6 7 0 5.252017 7.466617 0.949480 7 7 0 4.356808 6.058997 2.460676 8 7 0 4.951652 7.099789 3.082302 9 7 0 2.052683 7.546144 8.478879 10 7 0 -0.381784 9.414916 15.449807 11 6 0 4.559833 6.325045 1.182954 12 6 0 5.477007 7.928135 2.168045 13 6 0 4.940474 7.187616 4.534566 14 6 0 3.542876 6.931899 5.064725 15 6 0 2.414141 8.001709 4.925906 16 6 0 1.062399 7.494030 4.595307 17 6 0 0.109791 8.335870 4.151102 18 6 0 0.327122 9.769113 4.247145 19 6 0 1.611750 10.168303 4.193293 20 6 0 2.643294 9.340757 4.360046 21 6 0 3.073881 7.582662 6.296116 22 6 0 2.299761 6.919811 7.366344 23 6 0 1.022820 5.519422 8.877787 24 6 0 1.327078 6.766039 9.352729 25 6 0 0.954274 7.320381 10.668123 26 6 0 0.241023 6.558358 11.603396 27 6 0 -0.105526 7.092109 12.834196 28 6 0 0.262359 8.406724 13.145970 29 6 0 0.975681 9.178380 12.222429 30 6 0 1.316693 8.633839 10.993384 31 6 0 -0.094543 8.965122 14.422062 32 1 0 4.195736 5.673651 0.401743 33 1 0 5.998562 8.836179 2.433831 34 1 0 0.841150 6.442067 4.726859 35 1 0 -0.509956 10.399763 4.541509 36 1 0 3.695267 8.382471 6.686664 37 1 0 0.469864 4.725170 9.357388 38 1 0 -0.047659 5.538355 11.374910 39 1 0 -0.657278 6.498905 13.554541 40 1 0 1.257515 10.195579 12.470267 41 1 0 1.868548 9.222129 10.270205 42 1 0 5.320266 8.165785 4.818328 43 1 0 5.591576 6.411136 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139643 0.000000 3 F 5.943348 5.282078 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701049 5.049983 4.280758 0.977937 0.000000 6 N 7.612919 7.005547 3.892625 4.855450 4.168495 7 N 5.593534 5.932040 3.868754 2.773197 1.977614 8 N 5.646224 6.164797 2.860034 2.972226 2.558475 9 N 2.566860 5.628012 5.364740 4.193959 5.144248 10 N 9.353955 11.733112 12.328663 11.738347 12.701266 11 C 6.848805 6.458165 4.317228 4.052203 3.211436 12 C 6.916418 6.801463 2.896105 4.281316 3.817224 13 C 4.688255 6.135754 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480665 2.911816 16 C 3.537949 2.338481 3.598082 2.802451 3.115092 17 C 4.645224 1.341892 3.986075 4.126239 4.326287 18 C 5.578230 2.406737 3.566595 5.044503 5.285709 19 C 5.778943 3.573664 2.345466 4.841785 5.065184 20 C 5.095992 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003523 4.684465 2.898243 3.849465 23 C 1.713995 5.962880 7.067590 4.494020 5.398828 24 C 2.543326 6.132996 6.678329 4.928693 5.885632 25 C 3.989335 7.157513 7.739608 6.384866 7.345249 26 C 4.701211 7.992275 9.068488 7.349979 8.294775 27 C 6.077617 9.085654 10.119869 8.684349 9.636418 28 C 6.764862 9.421960 10.018457 9.154038 10.116560 29 C 6.303063 8.735587 8.842059 8.410840 9.366016 30 C 4.986522 7.592623 7.623021 7.025031 7.979302 31 C 8.198427 10.685943 11.282777 10.584800 11.547622 32 H 7.361257 6.702793 5.274280 4.631970 3.698246 33 H 7.418199 7.313769 2.690167 4.967033 4.657760 34 H 2.936423 2.588766 4.475949 2.434722 2.754400 35 H 6.195027 2.678911 4.498645 6.013081 6.304044 36 H 3.745096 5.612074 3.074449 3.328886 4.064845 37 H 2.443464 6.553609 8.098393 5.259964 6.107172 38 H 4.422870 7.964324 9.393436 7.204409 8.114971 39 H 6.775225 9.823949 11.130199 9.478394 10.416750 40 H 7.130894 9.243832 8.997293 9.030888 9.970241 41 H 4.923903 7.213814 6.708889 6.577541 7.506561 42 H 5.270353 6.515868 2.260061 3.356429 3.554592 43 H 4.715472 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142174 0.000000 10 N 15.677853 14.227929 13.666035 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190170 14.592503 13 C 3.609396 2.432173 1.454960 4.901580 12.346246 14 C 4.488021 2.864527 2.437793 3.775503 11.376214 15 C 4.914451 3.691266 3.263632 3.600251 10.980293 16 C 5.553891 4.179605 4.191765 4.008181 11.117358 17 C 6.119516 5.106745 5.110171 4.809173 11.360753 18 C 6.358512 5.761492 5.465201 5.082000 11.230656 19 C 5.574314 5.236764 4.669585 5.043450 11.456477 20 C 4.685060 4.160971 3.461658 4.531473 11.495190 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084558 5.388694 5.041620 1.300413 8.874604 23 C 9.194332 7.251616 7.177808 2.308104 7.767833 24 C 9.301105 7.561718 7.250323 1.377926 6.863754 25 C 10.627512 8.973879 8.577434 2.459728 5.388565 26 C 11.808511 10.038843 9.751524 3.744388 4.831427 27 C 13.041855 11.339738 10.985196 4.881884 3.509013 28 C 13.211165 11.681261 11.179220 5.072238 2.595965 29 C 12.177708 10.791404 10.181886 4.223541 3.509220 30 C 10.850308 9.416964 8.840331 2.836811 4.832661 31 C 14.571949 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167714 33 H 2.153213 3.226270 2.128752 7.333264 14.507218 34 H 5.896952 4.200259 4.475867 4.094441 11.194419 35 H 7.396374 6.845254 6.545859 5.496648 10.953415 36 H 6.014776 4.867765 4.026810 2.570907 9.720132 37 H 10.053728 8.028204 8.068577 3.351863 7.735411 38 H 11.853031 9.956604 9.808084 4.102395 5.634195 39 H 13.955064 12.182300 11.894913 5.848329 3.488703 40 H 12.495272 11.265382 10.552935 4.856231 3.489182 41 H 10.070035 8.785533 8.104061 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945775 12.128563 43 H 4.146495 2.796508 2.086466 5.128392 12.452107 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122179 2.682956 1.561347 0.000000 16 C 5.024213 5.056561 3.890636 2.586332 1.481298 17 C 5.714560 5.736355 4.980064 3.819936 2.453980 18 C 6.258331 5.850912 5.294314 4.365695 2.817815 19 C 5.702979 4.905119 4.481224 3.868197 2.423775 20 C 4.781375 3.851012 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671951 23 C 8.507053 8.406088 6.082307 4.783849 4.869793 24 C 8.797182 8.378071 6.037306 4.829519 4.722854 25 C 10.196037 9.647580 7.316279 6.184646 5.963931 26 C 11.282383 10.877392 8.511708 7.334575 7.169001 27 C 12.573996 12.067741 9.713655 8.584939 8.349679 28 C 12.880816 12.162913 9.875590 8.845531 8.506683 29 C 11.952309 11.086735 8.876146 7.929054 7.529474 30 C 10.587399 9.782272 7.545839 6.557552 6.198247 31 C 14.279608 13.501054 11.237149 10.243269 9.869075 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872351 4.071644 4.444643 34 H 5.138244 5.499736 4.171004 2.766480 2.224051 35 H 7.320244 6.898261 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758577 2.181299 2.210550 37 H 9.279483 9.328297 7.022080 5.721889 5.844138 38 H 11.212663 10.999970 8.625070 7.392722 7.329271 39 H 13.427757 13.012473 10.638097 9.481865 9.281454 40 H 12.381025 11.361391 9.251345 8.409312 7.941551 41 H 9.910310 8.963280 6.817150 5.928368 5.508959 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088599 4.139924 4.662534 4.592854 3.875155 23 C 4.715960 5.577414 6.323505 6.625965 6.135024 24 C 4.820072 5.568041 6.007109 6.186778 5.769618 25 C 6.076261 6.649506 6.900621 7.103968 6.835682 26 C 7.117827 7.662471 8.026879 8.355850 8.122732 27 C 8.330959 8.774361 9.005053 9.331517 9.188234 28 C 8.636372 8.996441 9.002743 9.223581 9.150615 29 C 7.811374 8.161244 8.023388 8.114898 8.038929 30 C 6.503786 6.954295 6.912296 6.977312 6.801528 31 C 10.003387 10.292246 10.215338 10.439674 10.434607 32 H 5.542342 6.151426 6.821004 6.422984 5.614792 33 H 5.553292 6.154426 6.026915 4.910640 3.901631 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540316 6.346039 7.181665 7.589432 7.141489 38 H 7.142822 7.748179 8.297277 8.704348 8.420677 39 H 9.176898 9.611842 9.914178 10.307567 10.173920 40 H 8.327751 8.601412 8.286570 8.284596 8.272049 41 H 5.986708 6.428227 6.241188 6.155489 5.961903 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208858 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324841 9.051768 9.462698 10.891159 33 H 5.004229 6.456259 8.791101 8.601128 9.774766 34 H 2.957805 3.053304 4.256111 4.662591 6.006900 35 H 4.884525 5.290015 6.706000 6.302895 7.011559 36 H 1.085515 2.132786 4.487766 3.915237 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716966 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901478 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202067 7.348244 43 H 3.088173 4.117981 6.093898 6.143296 7.421966 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912157 13.231732 13.614568 12.742861 11.368133 33 H 11.064296 12.184796 12.158881 11.007411 9.758422 34 H 6.903654 8.188263 8.664659 7.980544 6.655775 35 H 8.074070 8.937158 8.865970 7.918044 6.934106 36 H 6.279605 7.341881 7.314923 6.218868 4.926321 37 H 2.908178 4.245193 5.286800 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626684 9.738898 9.746287 8.644159 7.374211 43 H 8.543096 9.755014 9.981936 9.051259 7.732925 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061724 5.527235 6.130958 0.000000 35 H 9.992802 7.849670 7.017686 4.186072 0.000000 36 H 8.633570 6.862098 4.857737 3.968877 5.133718 37 H 6.629228 9.746041 9.767423 4.952513 7.506912 38 H 4.585855 11.765844 11.286068 6.767810 8.398950 39 H 2.674226 14.043820 13.169406 8.954133 9.822074 40 H 2.674246 13.218557 11.182824 8.615253 8.125936 41 H 4.599750 10.742161 8.866495 6.285935 6.313640 42 H 11.053995 5.194374 2.568139 4.800213 6.249702 43 H 11.343268 4.809711 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639137 2.235955 0.000000 39 H 8.346270 4.693898 2.458676 0.000000 40 H 6.532998 6.343168 4.959135 4.302033 0.000000 41 H 4.108978 4.797103 4.296791 4.958086 2.482184 42 H 2.485609 7.481129 8.871683 10.715920 8.898212 43 H 3.242774 6.967331 8.596896 10.638623 9.472905 41 42 43 41 H 0.000000 42 H 6.538592 0.000000 43 H 7.079588 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276411 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670507468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000040 -0.000020 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3196 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2904 1762. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000506 -0.000000060 -0.000001169 2 9 0.000000130 0.000002005 -0.000000127 3 9 0.000000652 0.000001129 0.000001048 4 8 -0.000000217 0.000000849 -0.000000872 5 1 -0.000000218 0.000001162 -0.000000982 6 7 0.000000439 0.000002227 0.000000132 7 7 -0.000000024 0.000001664 -0.000000590 8 7 0.000000140 0.000001351 -0.000000123 9 7 0.000000004 -0.000000745 0.000000095 10 7 -0.000000123 -0.000003594 0.000000769 11 6 0.000000107 0.000002191 -0.000000429 12 6 0.000000324 0.000001671 0.000000457 13 6 -0.000000025 0.000000609 0.000000034 14 6 0.000000003 0.000000619 -0.000000252 15 6 0.000000103 0.000000741 0.000000264 16 6 0.000000092 0.000001325 -0.000000087 17 6 0.000000575 0.000001738 0.000000267 18 6 0.000000562 0.000001612 0.000000905 19 6 0.000000458 0.000001451 0.000001128 20 6 0.000000589 0.000001094 0.000000956 21 6 0.000000008 0.000000093 0.000000036 22 6 -0.000000197 -0.000000268 -0.000000361 23 6 -0.000000548 -0.000000706 -0.000001079 24 6 -0.000000314 -0.000000965 -0.000000477 25 6 -0.000000307 -0.000001514 -0.000000178 26 6 -0.000000508 -0.000001883 -0.000000643 27 6 -0.000000396 -0.000002120 -0.000000244 28 6 -0.000000254 -0.000002651 0.000000327 29 6 -0.000000136 -0.000002364 0.000000852 30 6 -0.000000092 -0.000001816 0.000000422 31 6 -0.000000192 -0.000003194 0.000000241 32 1 0.000000086 0.000002682 -0.000000791 33 1 0.000000491 0.000001392 0.000000823 34 1 -0.000000066 0.000001332 -0.000000645 35 1 0.000000720 0.000001630 0.000001151 36 1 0.000000180 -0.000000168 0.000000468 37 1 -0.000000732 -0.000000816 -0.000001438 38 1 -0.000000655 -0.000001726 -0.000001143 39 1 -0.000000590 -0.000002630 -0.000000721 40 1 0.000000162 -0.000002496 0.000001160 41 1 0.000000109 -0.000001520 0.000000709 42 1 0.000000232 0.000000396 0.000000464 43 1 -0.000000066 0.000000274 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000081 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 73 DE= 9.09D-12 DEPred=-1.53D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00075 0.00118 0.00265 0.00816 Eigenvalues --- 0.01097 0.01191 0.01533 0.01544 0.01752 Eigenvalues --- 0.01812 0.01875 0.02002 0.02024 0.02070 Eigenvalues --- 0.02097 0.02122 0.02147 0.02167 0.02184 Eigenvalues --- 0.02202 0.02207 0.02217 0.02292 0.02361 Eigenvalues --- 0.02448 0.02510 0.02573 0.02605 0.02832 Eigenvalues --- 0.03131 0.03305 0.04193 0.05290 0.05559 Eigenvalues --- 0.05844 0.05951 0.06700 0.06776 0.07452 Eigenvalues --- 0.08326 0.08513 0.09180 0.09703 0.11960 Eigenvalues --- 0.13108 0.14696 0.15501 0.15660 0.15976 Eigenvalues --- 0.15981 0.16002 0.16015 0.16073 0.16181 Eigenvalues --- 0.16549 0.16809 0.17920 0.19400 0.20330 Eigenvalues --- 0.21967 0.22222 0.22728 0.22975 0.23859 Eigenvalues --- 0.23917 0.24086 0.24450 0.24712 0.24896 Eigenvalues --- 0.25157 0.25980 0.26947 0.28356 0.28759 Eigenvalues --- 0.29914 0.30483 0.31237 0.32588 0.32637 Eigenvalues --- 0.33101 0.33487 0.34364 0.34654 0.35002 Eigenvalues --- 0.35059 0.35266 0.35362 0.35384 0.35442 Eigenvalues --- 0.35490 0.35573 0.35660 0.35950 0.36001 Eigenvalues --- 0.36425 0.37236 0.38293 0.39956 0.42395 Eigenvalues --- 0.42757 0.43716 0.45706 0.45837 0.46552 Eigenvalues --- 0.46848 0.47694 0.48550 0.49463 0.50737 Eigenvalues --- 0.50998 0.51544 0.52009 0.52500 0.53805 Eigenvalues --- 0.55240 0.56570 0.57353 0.58613 0.61270 Eigenvalues --- 0.64670 0.68584 1.29833 Eigenvalue 1 is 5.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51024 0.50630 0.47847 0.47454 0.06289 D83 D92 D4 D99 D89 1 0.05959 0.05897 -0.04917 -0.04471 0.03118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.58424955D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.08563 0.61753 0.29685 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 -0.00000 2.30569 D24 0.15227 -0.00000 -0.00000 0.00000 -0.00000 0.15227 D25 -1.92465 0.00000 -0.00000 0.00000 -0.00000 -1.92465 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82525 D53 0.05978 0.00000 -0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00001 -0.00000 -0.00001 -0.11254 D76 3.01610 -0.00000 -0.00001 -0.00000 -0.00001 3.01608 D77 1.20740 -0.00000 -0.00001 0.00000 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00001 -0.00000 -0.00001 -1.94718 D79 -2.72965 -0.00000 -0.00001 0.00000 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00001 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11816 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D86 0.02443 0.00000 -0.00000 -0.00000 -0.00000 0.02443 D87 0.02601 0.00000 -0.00000 0.00000 -0.00000 0.02601 D88 -3.11458 -0.00000 -0.00000 0.00000 -0.00000 -3.11458 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.750465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662868 5.297852 7.303299 2 9 0 -1.115652 7.886310 3.839838 3 9 0 3.871853 9.625137 3.880093 4 8 0 3.127810 5.625985 4.908676 5 1 0 3.270946 5.387740 3.971066 6 7 0 5.252028 7.466614 0.949488 7 7 0 4.356817 6.058995 2.460684 8 7 0 4.951655 7.099791 3.082310 9 7 0 2.052676 7.546148 8.478879 10 7 0 -0.381757 9.414905 15.449823 11 6 0 4.559847 6.325040 1.182962 12 6 0 5.477011 7.928136 2.168053 13 6 0 4.940472 7.187621 4.534573 14 6 0 3.542871 6.931903 5.064727 15 6 0 2.414135 8.001710 4.925900 16 6 0 1.062396 7.494027 4.595294 17 6 0 0.109789 8.335863 4.151081 18 6 0 0.327116 9.769107 4.247121 19 6 0 1.611742 10.168301 4.193276 20 6 0 2.643288 9.340757 4.360038 21 6 0 3.073869 7.582669 6.296114 22 6 0 2.299749 6.919818 7.366342 23 6 0 1.022803 5.519431 8.877783 24 6 0 1.327069 6.766044 9.352728 25 6 0 0.954273 7.320382 10.668126 26 6 0 0.241020 6.558360 11.603397 27 6 0 -0.105522 7.092107 12.834200 28 6 0 0.262372 8.406718 13.145980 29 6 0 0.975696 9.178375 12.222440 30 6 0 1.316701 8.633837 10.993391 31 6 0 -0.094522 8.965113 14.422075 32 1 0 4.195756 5.673643 0.401752 33 1 0 5.998561 8.836183 2.433838 34 1 0 0.841149 6.442064 4.726848 35 1 0 -0.509966 10.399756 4.541478 36 1 0 3.695253 8.382479 6.686662 37 1 0 0.469844 4.725180 9.357382 38 1 0 -0.047669 5.538360 11.374907 39 1 0 -0.657276 6.498904 13.554545 40 1 0 1.257538 10.195571 12.470282 41 1 0 1.868558 9.222127 10.270213 42 1 0 5.320260 8.165792 4.818334 43 1 0 5.591573 6.411144 4.944999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826296 4.925287 4.195807 0.000000 5 H 3.701050 5.049982 4.280759 0.977937 0.000000 6 N 7.612917 7.005542 3.892627 4.855449 4.168494 7 N 5.593534 5.932037 3.868757 2.773197 1.977614 8 N 5.646225 6.164794 2.860035 2.972226 2.558474 9 N 2.566860 5.628029 5.364740 4.193958 5.144248 10 N 9.353954 11.733156 12.328668 11.738345 12.701266 11 C 6.848804 6.458161 4.317231 4.052203 3.211436 12 C 6.916418 6.801458 2.896105 4.281315 3.817224 13 C 4.688257 6.135752 2.740761 2.421652 2.518815 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677945 3.694895 2.419539 2.480665 2.911816 16 C 3.537943 2.338481 3.598082 2.802450 3.115092 17 C 4.645217 1.341892 3.986075 4.126238 4.326286 18 C 5.578223 2.406737 3.566595 5.044502 5.285709 19 C 5.778938 3.573665 2.345466 4.841785 5.065184 20 C 5.095988 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262762 2.399271 3.203498 22 C 1.743664 5.003528 4.684463 2.898242 3.849465 23 C 1.713995 5.962885 7.067589 4.494020 5.398829 24 C 2.543326 6.133013 6.678329 4.928692 5.885632 25 C 3.989335 7.157540 7.739610 6.384865 7.345249 26 C 4.701210 7.992300 9.068490 7.349978 8.294774 27 C 6.077616 9.085685 10.119871 8.684347 9.636418 28 C 6.764862 9.421998 10.018461 9.154037 10.116560 29 C 6.303063 8.735627 8.842063 8.410839 9.366016 30 C 4.986522 7.592658 7.623024 7.025030 7.979302 31 C 8.198426 10.685985 11.282782 10.584799 11.547621 32 H 7.361256 6.702789 5.274284 4.631970 3.698246 33 H 7.418199 7.313763 2.690165 4.967032 4.657759 34 H 2.936416 2.588765 4.475949 2.434721 2.754399 35 H 6.195021 2.678911 4.498645 6.013080 6.304044 36 H 3.745097 5.612076 3.074446 3.328886 4.064844 37 H 2.443464 6.553612 8.098391 5.259964 6.107172 38 H 4.422869 7.964341 9.393436 7.204408 8.114971 39 H 6.775225 9.823978 11.130201 9.478392 10.416750 40 H 7.130894 9.243877 8.997299 9.030886 9.970241 41 H 4.923902 7.213850 6.708893 6.577540 7.506561 42 H 5.270355 6.515867 2.260059 3.356429 3.554592 43 H 4.715477 6.955887 3.797527 2.586102 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613574 6.142172 0.000000 10 N 15.677853 14.227928 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901577 12.346238 14 C 4.488020 2.864527 2.437793 3.775502 11.376213 15 C 4.914450 3.691266 3.263632 3.600257 10.980304 16 C 5.553888 4.179604 4.191764 4.008192 11.117380 17 C 6.119511 5.106743 5.110168 4.809189 11.360788 18 C 6.358508 5.761491 5.465199 5.082015 11.230694 19 C 5.574311 5.236764 4.669584 5.043461 11.456505 20 C 4.685060 4.160972 3.461658 4.531479 11.495205 21 C 5.774448 4.321812 3.753370 2.410111 9.954337 22 C 7.084557 5.388694 5.041619 1.300413 8.874604 23 C 9.194331 7.251616 7.177807 2.308104 7.767832 24 C 9.301105 7.561717 7.250321 1.377926 6.863754 25 C 10.627511 8.973879 8.577431 2.459728 5.388565 26 C 11.808510 10.038843 9.751521 3.744387 4.831427 27 C 13.041855 11.339737 10.985193 4.881884 3.509013 28 C 13.211165 11.681260 11.179217 5.072238 2.595965 29 C 12.177708 10.791403 10.181883 4.223541 3.509220 30 C 10.850309 9.416964 8.840328 2.836811 4.832661 31 C 14.571949 13.089493 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167718 33 H 2.153213 3.226270 2.128753 7.333261 14.507213 34 H 5.896949 4.200258 4.475865 4.094452 11.194439 35 H 7.396370 6.845253 6.545857 5.496666 10.953464 36 H 6.014775 4.867765 4.026809 2.570904 9.720128 37 H 10.053727 8.028205 8.068577 3.351863 7.735410 38 H 11.853030 9.956603 9.808082 4.102395 5.634195 39 H 13.955064 12.182299 11.894910 5.848328 3.488703 40 H 12.495273 11.265382 10.552932 4.856231 3.489182 41 H 10.070035 8.785532 8.104058 2.460016 5.650614 42 H 3.932109 3.305349 2.070268 4.945771 12.128554 43 H 4.146495 2.796507 2.086466 5.128385 12.452091 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628702 4.122177 2.682956 1.561348 0.000000 16 C 5.024212 5.056558 3.890635 2.586331 1.481298 17 C 5.714557 5.736351 4.980063 3.819936 2.453979 18 C 6.258329 5.850908 5.294313 4.365695 2.817815 19 C 5.702978 4.905117 4.481224 3.868198 2.423775 20 C 4.781376 3.851011 3.153333 2.666161 1.471651 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610294 6.175266 3.881243 2.615900 2.671953 23 C 8.507052 8.406087 6.082306 4.783849 4.869794 24 C 8.797182 8.378069 6.037302 4.829518 4.722858 25 C 10.196038 9.647578 7.316274 6.184645 5.963938 26 C 11.282383 10.877390 8.511703 7.334573 7.169007 27 C 12.573997 12.067739 9.713649 8.584938 8.349686 28 C 12.880818 12.162910 9.875583 8.845530 8.506693 29 C 11.952310 11.086732 8.876139 7.929053 7.529485 30 C 10.587401 9.782269 7.545832 6.557551 6.198257 31 C 14.279609 13.501051 11.237141 10.243268 9.869085 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071642 4.444641 34 H 5.138242 5.499733 4.171004 2.766479 2.224052 35 H 7.320241 6.898257 6.326541 5.359597 3.801154 36 H 5.938964 4.878414 2.758576 2.181299 2.210549 37 H 9.279483 9.328296 7.022080 5.721889 5.844138 38 H 11.212663 10.999968 8.625067 7.392720 7.329275 39 H 13.427757 13.012471 10.638092 9.481864 9.281460 40 H 12.381027 11.361388 9.251336 8.409311 7.941563 41 H 9.910311 8.963278 6.817142 5.928367 5.508970 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901896 3.166358 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088602 4.139929 4.662539 4.592857 3.875156 23 C 4.715963 5.577418 6.323508 6.625967 6.135025 24 C 4.820082 5.568055 6.007122 6.186788 5.769622 25 C 6.076275 6.649528 6.900643 7.103984 6.835690 26 C 7.117839 7.662490 8.026899 8.355863 8.122739 27 C 8.330975 8.774386 9.005078 9.331535 9.188243 28 C 8.636392 8.996472 9.002776 9.223605 9.150627 29 C 7.811395 8.161278 8.023424 8.114924 8.038943 30 C 6.503805 6.954325 6.912328 6.977335 6.801540 31 C 10.003408 10.292279 10.215374 10.439700 10.434621 32 H 5.542341 6.151424 6.821002 6.422984 5.614794 33 H 5.553288 6.154420 6.026910 4.910635 3.901628 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391685 4.383884 3.707715 2.727289 37 H 5.540317 6.346041 7.181667 7.589432 7.141489 38 H 7.142830 7.748192 8.297290 8.704357 8.420681 39 H 9.176912 9.611865 9.914202 10.307583 10.173928 40 H 8.327776 8.601450 8.286611 8.284626 8.272065 41 H 5.986729 6.428258 6.241223 6.155515 5.961917 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324842 9.051768 9.462700 10.891161 33 H 5.004228 6.456258 8.791100 8.601125 9.774763 34 H 2.957806 3.053308 4.256114 4.662601 6.006914 35 H 4.884527 5.290021 6.706004 6.302912 7.011587 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202063 7.348239 43 H 3.088173 4.117980 6.093898 6.143291 7.421957 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231735 13.614571 12.742864 11.368137 33 H 11.064293 12.184792 12.158877 11.007406 9.758417 34 H 6.903666 8.188279 8.664677 7.980564 6.655793 35 H 8.074095 8.937190 8.866012 7.918090 6.934145 36 H 6.279603 7.341878 7.314919 6.218864 4.926318 37 H 2.908177 4.245192 5.286799 5.319340 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626679 9.738892 9.746279 8.644150 7.374203 43 H 8.543088 9.755004 9.981923 9.051245 7.732913 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061744 5.527234 6.130955 0.000000 35 H 9.992848 7.849668 7.017680 4.186072 0.000000 36 H 8.633566 6.862098 4.857735 3.968878 5.133720 37 H 6.629227 9.746041 9.767422 4.952515 7.506915 38 H 4.585855 11.765844 11.286064 6.767818 8.398967 39 H 2.674226 14.043822 13.169403 8.954147 9.822104 40 H 2.674246 13.218561 11.182818 8.615275 8.125989 41 H 4.599750 10.742165 8.866490 6.285954 6.313683 42 H 11.053986 5.194374 2.568139 4.800213 6.249702 43 H 11.343254 4.809710 3.514596 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639135 2.235953 0.000000 39 H 8.346267 4.693897 2.458676 0.000000 40 H 6.532994 6.343168 4.959135 4.302032 0.000000 41 H 4.108973 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871680 10.715914 8.898202 43 H 3.242774 6.967332 8.596890 10.638614 9.472889 41 42 43 41 H 0.000000 42 H 6.538583 0.000000 43 H 7.079574 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666959712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000011 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000484 -0.000000132 -0.000001093 2 9 0.000000310 0.000002097 -0.000000048 3 9 0.000000531 0.000001084 0.000001095 4 8 -0.000000232 0.000000709 -0.000000918 5 1 -0.000000249 0.000001211 -0.000000935 6 7 0.000000375 0.000002280 0.000000052 7 7 0.000000013 0.000001742 -0.000000595 8 7 0.000000166 0.000001249 -0.000000083 9 7 -0.000000083 -0.000000705 -0.000000006 10 7 -0.000000201 -0.000003546 0.000000728 11 6 0.000000102 0.000002250 -0.000000396 12 6 0.000000324 0.000001590 0.000000394 13 6 0.000000085 0.000000601 -0.000000044 14 6 -0.000000005 0.000000670 -0.000000223 15 6 0.000000259 0.000000879 0.000000248 16 6 0.000000103 0.000001324 -0.000000119 17 6 0.000000198 0.000001644 0.000000186 18 6 0.000000627 0.000001703 0.000000935 19 6 0.000000674 0.000001273 0.000001200 20 6 0.000000515 0.000001213 0.000000809 21 6 0.000000056 0.000000152 0.000000044 22 6 -0.000000200 -0.000000246 -0.000000310 23 6 -0.000000473 -0.000000725 -0.000001052 24 6 -0.000000374 -0.000001017 -0.000000453 25 6 -0.000000287 -0.000001545 -0.000000199 26 6 -0.000000500 -0.000001881 -0.000000619 27 6 -0.000000463 -0.000002328 -0.000000332 28 6 -0.000000249 -0.000002598 0.000000277 29 6 -0.000000050 -0.000002285 0.000000707 30 6 -0.000000057 -0.000001766 0.000000454 31 6 -0.000000192 -0.000003188 0.000000431 32 1 0.000000049 0.000002699 -0.000000784 33 1 0.000000532 0.000001385 0.000000837 34 1 -0.000000076 0.000001254 -0.000000622 35 1 0.000000676 0.000001623 0.000001178 36 1 0.000000181 -0.000000194 0.000000474 37 1 -0.000000696 -0.000000835 -0.000001468 38 1 -0.000000654 -0.000001690 -0.000001108 39 1 -0.000000611 -0.000002619 -0.000000700 40 1 0.000000140 -0.000002474 0.000001170 41 1 0.000000096 -0.000001534 0.000000748 42 1 0.000000235 0.000000386 0.000000479 43 1 -0.000000109 0.000000287 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000022 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 74 DE= 1.96D-11 DEPred=-1.75D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00130 0.00226 0.00238 0.00636 Eigenvalues --- 0.00859 0.01187 0.01515 0.01537 0.01704 Eigenvalues --- 0.01798 0.01840 0.01954 0.01989 0.02069 Eigenvalues --- 0.02096 0.02123 0.02147 0.02159 0.02166 Eigenvalues --- 0.02184 0.02207 0.02216 0.02296 0.02344 Eigenvalues --- 0.02418 0.02510 0.02561 0.02582 0.02777 Eigenvalues --- 0.03162 0.03305 0.04110 0.05221 0.05531 Eigenvalues --- 0.05841 0.05958 0.06637 0.06772 0.07381 Eigenvalues --- 0.08148 0.08378 0.09171 0.09611 0.12290 Eigenvalues --- 0.13150 0.14690 0.15279 0.15660 0.15974 Eigenvalues --- 0.15997 0.16002 0.16018 0.16088 0.16147 Eigenvalues --- 0.16528 0.16761 0.17949 0.19424 0.20365 Eigenvalues --- 0.21965 0.22236 0.22730 0.22951 0.23822 Eigenvalues --- 0.23981 0.24099 0.24377 0.24721 0.24910 Eigenvalues --- 0.25300 0.25975 0.26944 0.28314 0.28677 Eigenvalues --- 0.29933 0.30427 0.31135 0.32616 0.32712 Eigenvalues --- 0.33049 0.33474 0.34397 0.34711 0.35002 Eigenvalues --- 0.35061 0.35255 0.35356 0.35382 0.35442 Eigenvalues --- 0.35490 0.35565 0.35658 0.35949 0.36001 Eigenvalues --- 0.36356 0.37193 0.38408 0.39945 0.42374 Eigenvalues --- 0.42732 0.43544 0.45828 0.45851 0.46512 Eigenvalues --- 0.46837 0.47675 0.48643 0.49438 0.50782 Eigenvalues --- 0.51211 0.51672 0.51902 0.52523 0.53693 Eigenvalues --- 0.55164 0.56442 0.57119 0.58517 0.60946 Eigenvalues --- 0.64628 0.68463 1.29830 Eigenvalue 1 is 5.47D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50779 -0.50605 -0.47926 -0.47752 -0.06109 D83 D92 D4 D99 D84 1 -0.05942 -0.05936 0.04901 0.04565 -0.03204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.85690860D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00020399 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00003 -0.00003 3.13785 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 0.00000 0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00001 0.00001 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39752 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00001 -0.00001 2.30127 D52 -0.82525 -0.00000 0.00000 -0.00001 -0.00001 -0.82527 D53 0.05977 0.00000 0.00000 0.00001 0.00001 0.05979 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06513 D55 -2.48636 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05114 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00001 -0.00001 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65756 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11254 0.00000 0.00000 0.00003 0.00003 -0.11251 D76 3.01608 0.00000 0.00000 0.00002 0.00002 3.01611 D77 1.20739 0.00000 0.00000 0.00002 0.00002 1.20741 D78 -1.94718 0.00000 0.00000 0.00002 0.00002 -1.94716 D79 -2.72966 0.00000 0.00000 0.00002 0.00002 -2.72964 D80 0.39896 0.00000 0.00000 0.00002 0.00002 0.39898 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00698 D82 -3.13709 -0.00000 0.00000 -0.00002 -0.00002 -3.13711 D83 -3.13995 -0.00000 0.00000 0.00004 0.00004 -3.13991 D84 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D85 -3.11816 0.00000 0.00000 0.00033 0.00033 -3.11783 D86 0.02443 0.00000 0.00000 0.00033 0.00033 0.02476 D87 0.02601 0.00000 0.00000 0.00035 0.00035 0.02636 D88 -3.11458 0.00000 0.00000 0.00035 0.00035 -3.11424 D89 -3.13902 0.00000 0.00000 0.00002 0.00002 -3.13900 D90 0.00426 0.00000 0.00000 0.00004 0.00004 0.00430 D91 0.00158 0.00000 0.00000 0.00002 0.00002 0.00159 D92 -3.13832 0.00000 0.00000 0.00004 0.00004 -3.13828 D93 3.13946 -0.00000 0.00000 -0.00002 -0.00002 3.13944 D94 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D95 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D96 3.14095 0.00000 0.00000 -0.00001 -0.00001 3.14094 D97 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 0.00000 0.00000 -0.00003 -0.00003 3.13904 D100 -0.00165 -0.00000 0.00000 -0.00002 -0.00002 -0.00167 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14041 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D105 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001148 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-3.852051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662819 5.297847 7.303277 2 9 0 -1.115629 7.886522 3.839904 3 9 0 3.871958 9.625107 3.880128 4 8 0 3.127745 5.625969 4.908643 5 1 0 3.270860 5.387737 3.971027 6 7 0 5.252020 7.466579 0.949477 7 7 0 4.356752 6.058972 2.460651 8 7 0 4.951646 7.099726 3.082294 9 7 0 2.052698 7.546119 8.478881 10 7 0 -0.381859 9.414926 15.449770 11 6 0 4.559785 6.325034 1.182933 12 6 0 5.477035 7.928065 2.168049 13 6 0 4.940475 7.187529 4.534559 14 6 0 3.542866 6.931864 5.064717 15 6 0 2.414179 8.001725 4.925920 16 6 0 1.062411 7.494114 4.595318 17 6 0 0.109838 8.336008 4.151142 18 6 0 0.327234 9.769239 4.247218 19 6 0 1.611879 10.168373 4.193366 20 6 0 2.643388 9.340775 4.360088 21 6 0 3.073904 7.582626 6.296121 22 6 0 2.299754 6.919791 7.366338 23 6 0 1.022760 5.519430 8.877762 24 6 0 1.327067 6.766027 9.352722 25 6 0 0.954269 7.320368 10.668117 26 6 0 0.241328 6.558224 11.603528 27 6 0 -0.105240 7.091981 12.834320 28 6 0 0.262320 8.406721 13.145949 29 6 0 0.975343 9.178494 12.222275 30 6 0 1.316375 8.633947 10.993238 31 6 0 -0.094602 8.965125 14.422033 32 1 0 4.195656 5.673670 0.401712 33 1 0 5.998633 8.836080 2.433849 34 1 0 0.841117 6.442157 4.726847 35 1 0 -0.509814 10.399919 4.541602 36 1 0 3.695325 8.382400 6.686683 37 1 0 0.469746 4.725206 9.357343 38 1 0 -0.047074 5.538114 11.375162 39 1 0 -0.656750 6.498683 13.554773 40 1 0 1.256930 10.195788 12.470003 41 1 0 1.867999 9.222327 10.269956 42 1 0 5.320310 8.165677 4.818337 43 1 0 5.591543 6.411014 4.944966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943352 5.282075 0.000000 4 O 2.826295 4.925294 4.195808 0.000000 5 H 3.701050 5.049991 4.280758 0.977937 0.000000 6 N 7.612919 7.005560 3.892625 4.855449 4.168494 7 N 5.593534 5.932052 3.868754 2.773196 1.977613 8 N 5.646224 6.164807 2.860038 2.972226 2.558475 9 N 2.566861 5.627990 5.364740 4.193960 5.144248 10 N 9.353951 11.733006 12.328656 11.738351 12.701266 11 C 6.848805 6.458178 4.317227 4.052202 3.211435 12 C 6.916419 6.801474 2.896108 4.281316 3.817224 13 C 4.688254 6.135758 2.740766 2.421653 2.518816 14 C 3.348991 4.910511 2.960593 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480664 2.911814 16 C 3.537954 2.338481 3.598081 2.802452 3.115094 17 C 4.645226 1.341892 3.986072 4.126243 4.326292 18 C 5.578229 2.406737 3.566594 5.044505 5.285715 19 C 5.778942 3.573664 2.345466 4.841787 5.065188 20 C 5.095993 4.063945 1.349293 3.786199 4.021393 21 C 2.868054 4.865957 3.262767 2.399271 3.203497 22 C 1.743664 5.003514 4.684467 2.898243 3.849465 23 C 1.713995 5.962872 7.067593 4.494020 5.398829 24 C 2.543326 6.132979 6.678330 4.928692 5.885631 25 C 3.989333 7.157479 7.739608 6.384867 7.345249 26 C 4.701207 7.992469 9.068525 7.349965 8.294768 27 C 6.077613 9.085796 10.119900 8.684338 9.636413 28 C 6.764859 9.421880 10.018453 9.154041 10.116560 29 C 6.303062 8.735302 8.842017 8.410855 9.366020 30 C 4.986522 7.592330 7.622975 7.025047 7.979307 31 C 8.198423 10.685847 11.282771 10.584803 11.547622 32 H 7.361257 6.702807 5.274278 4.631969 3.698244 33 H 7.418201 7.313780 2.690174 4.967033 4.657760 34 H 2.936432 2.588767 4.475947 2.434723 2.754400 35 H 6.195024 2.678909 4.498645 6.013082 6.304048 36 H 3.745095 5.612069 3.074454 3.328887 4.064845 37 H 2.443467 6.553585 8.098393 5.259968 6.107176 38 H 4.422863 7.964731 9.393501 7.204378 8.114957 39 H 6.775221 9.824223 11.130251 9.478376 10.416743 40 H 7.130893 9.243395 8.997222 9.030911 9.970249 41 H 4.923904 7.213319 6.708799 6.577570 7.506571 42 H 5.270352 6.515870 2.260066 3.356429 3.554593 43 H 4.715468 6.955893 3.797532 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142176 0.000000 10 N 15.677856 14.227933 13.666049 7.616614 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592515 13 C 3.609397 2.432173 1.454960 4.901584 12.346270 14 C 4.488021 2.864527 2.437794 3.775503 11.376220 15 C 4.914450 3.691264 3.263633 3.600247 10.980273 16 C 5.553894 4.179607 4.191769 4.008171 11.117310 17 C 6.119526 5.106754 5.110180 4.809153 11.360670 18 C 6.358526 5.761503 5.465211 5.081974 11.230562 19 C 5.574328 5.236774 4.669595 5.043429 11.456409 20 C 4.685066 4.160974 3.461664 4.531464 11.495159 21 C 5.774449 4.321812 3.753371 2.410111 9.954341 22 C 7.084558 5.388694 5.041622 1.300413 8.874605 23 C 9.194332 7.251616 7.177809 2.308105 7.767827 24 C 9.301105 7.561717 7.250324 1.377926 6.863752 25 C 10.627512 8.973879 8.577437 2.459728 5.388564 26 C 11.808512 10.038833 9.751500 3.744384 4.831427 27 C 13.041857 11.339730 10.985179 4.881883 3.509013 28 C 13.211166 11.681263 11.179230 5.072240 2.595965 29 C 12.177709 10.791416 10.181921 4.223546 3.509220 30 C 10.850308 9.416976 8.840366 2.836817 4.832660 31 C 14.571951 13.089497 12.551255 6.476537 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167705 33 H 2.153213 3.226270 2.128753 7.333268 14.507238 34 H 5.896950 4.200258 4.475868 4.094438 11.194379 35 H 7.396389 6.845264 6.545869 5.496618 10.953297 36 H 6.014778 4.867766 4.026812 2.570908 9.720146 37 H 10.053730 8.028208 8.068583 3.351862 7.735397 38 H 11.853029 9.956581 9.808033 4.102386 5.634197 39 H 13.955067 12.182287 11.894881 5.848326 3.488703 40 H 12.495273 11.265402 10.552990 4.856238 3.489182 41 H 10.070034 8.785554 8.104122 2.460028 5.650613 42 H 3.932109 3.305349 2.070268 4.945779 12.128592 43 H 4.146496 2.796509 2.086466 5.128396 12.452146 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628701 4.122180 2.682956 1.561346 0.000000 16 C 5.024215 5.056565 3.890638 2.586333 1.481298 17 C 5.714570 5.736365 4.980067 3.819938 2.453979 18 C 6.258344 5.850924 5.294316 4.365695 2.817815 19 C 5.702991 4.905132 4.481227 3.868198 2.423774 20 C 4.781379 3.851018 3.153335 2.666161 1.471651 21 C 5.471204 4.789086 2.596785 1.469616 1.577445 22 C 6.610293 6.175269 3.881246 2.615900 2.671950 23 C 8.507052 8.406089 6.082307 4.783850 4.869794 24 C 8.797180 8.378071 6.037307 4.829518 4.722852 25 C 10.196036 9.647583 7.316285 6.184647 5.963926 26 C 11.282386 10.877378 8.511658 7.334562 7.169060 27 C 12.574000 12.067732 9.713619 8.584931 8.349724 28 C 12.880815 12.162921 9.875607 8.845536 8.506668 29 C 11.952302 11.086761 8.876215 7.929070 7.529398 30 C 10.587392 9.782296 7.545910 6.557569 6.198163 31 C 14.279606 13.501064 11.237170 10.243275 9.869056 32 H 1.080357 3.137542 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872351 4.071645 4.444646 34 H 5.138242 5.499736 4.171006 2.766481 2.224052 35 H 7.320258 6.898274 6.326543 5.359596 3.801154 36 H 5.938965 4.878418 2.758578 2.181300 2.210550 37 H 9.279486 9.328301 7.022087 5.721892 5.844135 38 H 11.212668 10.999935 8.624968 7.392694 7.329384 39 H 13.427763 13.012453 10.638031 9.481850 9.281533 40 H 12.381015 11.361431 9.251454 8.409337 7.941431 41 H 9.910298 8.963322 6.817279 5.928398 5.508802 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166358 1.093298 2.117239 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442330 2.733512 2.358153 1.332938 0.000000 21 C 2.635653 3.735533 4.064908 3.639393 2.650407 22 C 3.088595 4.139914 4.662521 4.592844 3.875151 23 C 4.715960 5.577408 6.323494 6.625957 6.135022 24 C 4.820067 5.568026 6.007089 6.186762 5.769612 25 C 6.076247 6.649477 6.900586 7.103942 6.835671 26 C 7.117940 7.662627 8.027035 8.355961 8.122801 27 C 8.331043 8.774476 9.005169 9.331600 9.188288 28 C 8.636336 8.996378 9.002672 9.223528 9.150590 29 C 7.811222 8.161009 8.023127 8.114704 8.038824 30 C 6.503622 6.954047 6.912024 6.977109 6.801415 31 C 10.003343 10.292171 10.215253 10.439612 10.434579 32 H 5.542343 6.151437 6.821018 6.422997 5.614796 33 H 5.553297 6.154436 6.026928 4.910653 3.901639 34 H 1.082997 2.110184 3.400528 3.842312 3.432882 35 H 3.304313 2.190013 1.088609 2.162514 3.331278 36 H 3.477800 4.391678 4.383873 3.707704 2.727288 37 H 5.540306 6.346019 7.181641 7.589414 7.141482 38 H 7.143051 7.748503 8.297597 8.704575 8.420812 39 H 9.177050 9.612060 9.914401 10.307728 10.174018 40 H 8.327518 8.601049 8.286162 8.284290 8.271882 41 H 5.986419 6.427797 6.240708 6.155123 5.961694 42 H 4.316299 5.255776 5.275262 4.260732 2.959183 43 H 4.669946 5.863860 6.283111 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217088 1.368282 0.000000 25 C 4.865797 3.587831 2.540362 1.475309 0.000000 26 C 6.102577 4.724576 3.019856 2.507616 1.401478 27 C 7.286681 5.975991 4.404503 3.778793 2.422221 28 C 7.450119 6.306029 5.208852 4.267803 2.792599 29 C 6.486143 5.516876 4.957496 3.765374 2.422496 30 C 5.124167 4.130347 3.776462 2.486068 1.400826 31 C 8.830694 7.726523 6.622707 5.705707 4.230513 32 H 6.296547 7.324840 9.051767 9.462696 10.891156 33 H 5.004232 6.456262 8.791103 8.601130 9.774772 34 H 2.957808 3.053305 4.256116 4.662591 6.006892 35 H 4.884518 5.290000 6.705986 6.302870 7.011516 36 H 1.085515 2.132786 4.487765 3.915236 4.949053 37 H 4.931284 3.482705 1.080099 2.213588 2.947500 38 H 6.302157 4.846370 2.716966 2.736110 2.163106 39 H 8.232906 6.871315 5.064990 4.654486 3.406367 40 H 6.945993 6.153619 5.901471 4.635259 3.406823 41 H 4.464772 3.730828 4.045255 2.677188 2.147297 42 H 2.751388 4.143465 6.476920 6.202069 7.348251 43 H 3.088172 4.117982 6.093898 6.143297 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415948 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912171 13.231743 13.614561 12.742838 11.368110 33 H 11.064276 12.184783 12.158895 11.007451 9.758460 34 H 6.903764 8.188344 8.664630 7.980414 6.655635 35 H 8.074257 8.937298 8.865880 7.917721 6.933775 36 H 6.279576 7.341861 7.314933 6.218911 4.926368 37 H 2.908174 4.245185 5.286787 5.319327 4.321017 38 H 1.084413 2.132375 3.385309 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409085 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626632 9.738860 9.746307 8.644237 7.374292 43 H 8.543004 9.754945 9.981964 9.051380 7.733052 31 32 33 34 35 31 C 0.000000 32 H 15.026955 0.000000 33 H 13.448446 4.169070 0.000000 34 H 10.061688 5.527232 6.130960 0.000000 35 H 9.992695 7.849685 7.017699 4.186073 0.000000 36 H 8.633583 6.862099 4.857741 3.968879 5.133707 37 H 6.629214 9.746041 9.767428 4.952508 7.506882 38 H 4.585857 11.765872 11.286019 6.768034 8.399334 39 H 2.674226 14.043842 13.169378 8.954278 9.822346 40 H 2.674246 13.218521 11.182886 8.615052 8.125429 41 H 4.599750 10.742122 8.866560 6.285689 6.313062 42 H 11.054020 5.194374 2.568140 4.800214 6.249702 43 H 11.343303 4.809712 3.514595 4.755533 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559844 0.000000 38 H 6.639078 2.235960 0.000000 39 H 8.346234 4.693893 2.458679 0.000000 40 H 6.533065 6.343152 4.959136 4.302033 0.000000 41 H 4.109069 4.797090 4.296791 4.958087 2.482184 42 H 2.485611 7.481136 8.871576 10.715850 8.898337 43 H 3.242774 6.967340 8.596708 10.638498 9.473097 41 42 43 41 H 0.000000 42 H 6.538739 0.000000 43 H 7.079815 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276425 0.0637330 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3679624691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000221 0.000172 -0.000112 Rot= 1.000000 -0.000003 0.000002 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 -0.000000089 -0.000001153 2 9 0.000000167 0.000001977 -0.000000098 3 9 0.000000473 0.000001012 0.000001167 4 8 -0.000000245 0.000000834 -0.000000869 5 1 -0.000000221 0.000001174 -0.000000958 6 7 0.000000357 0.000002178 0.000000094 7 7 0.000000023 0.000001729 -0.000000590 8 7 -0.000000060 0.000001364 -0.000000271 9 7 -0.000000103 -0.000000867 -0.000000248 10 7 -0.000000206 -0.000003623 0.000000660 11 6 0.000000032 0.000002166 -0.000000421 12 6 0.000000516 0.000001641 0.000000680 13 6 0.000000060 0.000000590 0.000000126 14 6 0.000000003 0.000000458 -0.000000411 15 6 0.000000296 0.000001005 0.000000430 16 6 0.000000166 0.000001284 -0.000000051 17 6 0.000000377 0.000001877 0.000000179 18 6 0.000000461 0.000001398 0.000000970 19 6 0.000000676 0.000001304 0.000001001 20 6 0.000000688 0.000001358 0.000000770 21 6 -0.000000188 -0.000000013 0.000000067 22 6 -0.000000079 -0.000000104 -0.000000262 23 6 -0.000000523 -0.000000656 -0.000001044 24 6 -0.000000279 -0.000001066 -0.000000355 25 6 -0.000000214 -0.000001536 -0.000000219 26 6 -0.000000520 -0.000001862 -0.000000550 27 6 -0.000000477 -0.000002486 -0.000000441 28 6 -0.000000263 -0.000002636 0.000000173 29 6 0.000000005 -0.000002255 0.000000697 30 6 -0.000000115 -0.000001737 0.000000428 31 6 -0.000000204 -0.000002966 0.000000687 32 1 0.000000059 0.000002717 -0.000000809 33 1 0.000000477 0.000001450 0.000000815 34 1 -0.000000089 0.000001290 -0.000000619 35 1 0.000000742 0.000001691 0.000001219 36 1 0.000000200 -0.000000177 0.000000420 37 1 -0.000000645 -0.000000910 -0.000001606 38 1 -0.000000729 -0.000001612 -0.000001013 39 1 -0.000000661 -0.000002626 -0.000000678 40 1 0.000000144 -0.000002453 0.000001179 41 1 0.000000069 -0.000001534 0.000000810 42 1 0.000000229 0.000000421 0.000000441 43 1 -0.000000038 0.000000290 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000066 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 75 DE= 1.46D-11 DEPred=-3.85D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 6.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00137 0.00180 0.00268 0.00693 Eigenvalues --- 0.00992 0.01183 0.01509 0.01538 0.01682 Eigenvalues --- 0.01789 0.01833 0.01943 0.01999 0.02068 Eigenvalues --- 0.02093 0.02117 0.02146 0.02161 0.02167 Eigenvalues --- 0.02185 0.02207 0.02216 0.02294 0.02345 Eigenvalues --- 0.02430 0.02511 0.02559 0.02586 0.02778 Eigenvalues --- 0.03147 0.03304 0.04039 0.05233 0.05547 Eigenvalues --- 0.05828 0.05958 0.06663 0.06778 0.07417 Eigenvalues --- 0.08270 0.08348 0.09140 0.09713 0.12261 Eigenvalues --- 0.13160 0.14492 0.15399 0.15628 0.15972 Eigenvalues --- 0.16001 0.16014 0.16038 0.16097 0.16183 Eigenvalues --- 0.16514 0.16800 0.17955 0.19360 0.20312 Eigenvalues --- 0.21922 0.22174 0.22739 0.22975 0.23815 Eigenvalues --- 0.23841 0.24089 0.24428 0.24740 0.24869 Eigenvalues --- 0.25163 0.25969 0.26856 0.28380 0.28734 Eigenvalues --- 0.29898 0.30252 0.31172 0.32539 0.32634 Eigenvalues --- 0.33105 0.33468 0.34400 0.34659 0.35003 Eigenvalues --- 0.35066 0.35264 0.35359 0.35383 0.35442 Eigenvalues --- 0.35492 0.35568 0.35660 0.35949 0.36007 Eigenvalues --- 0.36373 0.37214 0.38355 0.39968 0.42387 Eigenvalues --- 0.42768 0.43642 0.45801 0.45859 0.46546 Eigenvalues --- 0.46817 0.47649 0.48634 0.49391 0.50486 Eigenvalues --- 0.51120 0.51559 0.51900 0.52502 0.53697 Eigenvalues --- 0.55239 0.56470 0.57139 0.58577 0.60918 Eigenvalues --- 0.64652 0.68452 1.29852 Eigenvalue 1 is 4.46D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50773 0.50548 0.47896 0.47671 0.06151 D83 D92 D4 D99 D84 1 0.06144 0.05927 -0.05112 -0.04551 0.03382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.66644179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42516 0.57484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010750 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 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13785 -0.00000 0.00002 -0.00000 0.00002 3.13787 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30569 0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D29 -3.13969 0.00000 -0.00001 0.00000 -0.00000 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00001 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06959 0.00000 0.00000 0.00000 0.00001 -0.06958 D43 0.07448 0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00001 0.00000 0.00001 -2.86868 D48 0.28796 0.00000 0.00001 0.00000 0.00001 0.28797 D49 -0.27983 -0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00001 0.00000 0.00001 2.30128 D52 -0.82527 0.00000 0.00001 0.00000 0.00001 -0.82525 D53 0.05979 -0.00000 -0.00001 -0.00000 -0.00001 0.05978 D54 3.06513 -0.00000 -0.00001 -0.00000 -0.00001 3.06512 D55 -2.48635 0.00000 -0.00000 -0.00000 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00000 -0.00001 0.51898 D57 1.22670 0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05114 -0.00000 -0.00001 -0.00000 -0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65756 -0.00000 -0.00000 -0.00000 -0.00001 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25174 D75 -0.11251 0.00000 -0.00001 0.00003 0.00002 -0.11249 D76 3.01611 0.00000 -0.00001 0.00003 0.00002 3.01613 D77 1.20741 0.00000 -0.00001 0.00003 0.00002 1.20743 D78 -1.94716 0.00000 -0.00001 0.00003 0.00002 -1.94714 D79 -2.72964 0.00000 -0.00001 0.00003 0.00002 -2.72962 D80 0.39898 0.00000 -0.00001 0.00003 0.00002 0.39900 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13711 -0.00000 0.00001 -0.00001 0.00000 -3.13711 D83 -3.13991 0.00000 -0.00002 -0.00000 -0.00002 -3.13994 D84 -0.00081 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D85 -3.11783 -0.00000 -0.00019 -0.00000 -0.00019 -3.11803 D86 0.02476 -0.00000 -0.00019 -0.00000 -0.00019 0.02457 D87 0.02636 -0.00000 -0.00020 -0.00000 -0.00020 0.02616 D88 -3.11424 -0.00000 -0.00020 0.00000 -0.00020 -3.11444 D89 -3.13900 0.00000 -0.00001 0.00000 -0.00001 -3.13901 D90 0.00430 -0.00000 -0.00002 0.00000 -0.00002 0.00428 D91 0.00159 -0.00000 -0.00001 -0.00000 -0.00001 0.00158 D92 -3.13828 -0.00000 -0.00002 -0.00000 -0.00002 -3.13831 D93 3.13944 -0.00000 0.00001 -0.00000 0.00001 3.13945 D94 -0.00163 -0.00000 0.00001 -0.00000 0.00001 -0.00163 D95 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D96 3.14094 0.00000 0.00001 0.00000 0.00001 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00001 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13904 0.00000 0.00002 0.00000 0.00002 3.13906 D100 -0.00167 0.00000 0.00001 0.00000 0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14041 0.00000 0.00001 0.00000 0.00001 3.14042 D104 -0.00056 0.00000 0.00001 0.00000 0.00001 -0.00055 D105 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000602 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-4.591394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662904 5.297824 7.303308 2 9 0 -1.115641 7.886425 3.839927 3 9 0 3.871912 9.625119 3.880116 4 8 0 3.127784 5.625972 4.908654 5 1 0 3.270897 5.387739 3.971037 6 7 0 5.251993 7.466609 0.949463 7 7 0 4.356762 6.058992 2.460649 8 7 0 4.951640 7.099759 3.082284 9 7 0 2.052703 7.546125 8.478881 10 7 0 -0.381873 9.414944 15.449760 11 6 0 4.559780 6.325052 1.182929 12 6 0 5.477008 7.928104 2.168032 13 6 0 4.940480 7.187567 4.534549 14 6 0 3.542880 6.931877 5.064719 15 6 0 2.414169 8.001715 4.925926 16 6 0 1.062411 7.494072 4.595336 17 6 0 0.109818 8.335941 4.151154 18 6 0 0.327185 9.769177 4.247211 19 6 0 1.611821 10.168337 4.193348 20 6 0 2.643348 9.340765 4.360079 21 6 0 3.073913 7.582635 6.296123 22 6 0 2.299783 6.919790 7.366348 23 6 0 1.022832 5.519407 8.877788 24 6 0 1.327092 6.766023 9.352730 25 6 0 0.954276 7.320371 10.668118 26 6 0 0.241158 6.558298 11.603451 27 6 0 -0.105414 7.092058 12.834240 28 6 0 0.262315 8.406733 13.145944 29 6 0 0.975508 9.178439 12.222345 30 6 0 1.316544 8.633888 10.993310 31 6 0 -0.094611 8.965141 14.422024 32 1 0 4.195658 5.673679 0.401713 33 1 0 5.998591 8.836130 2.433825 34 1 0 0.841139 6.442113 4.726881 35 1 0 -0.509875 10.399844 4.541594 36 1 0 3.695322 8.382424 6.686675 37 1 0 0.469859 4.725163 9.357383 38 1 0 -0.047393 5.538244 11.375023 39 1 0 -0.657063 6.498814 13.554632 40 1 0 1.257224 10.195684 12.470129 41 1 0 1.868299 9.222217 10.270086 42 1 0 5.320298 8.165723 4.818320 43 1 0 5.591566 6.411066 4.944953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139667 0.000000 3 F 5.943353 5.282079 0.000000 4 O 2.826292 4.925289 4.195806 0.000000 5 H 3.701048 5.049984 4.280756 0.977937 0.000000 6 N 7.612919 7.005554 3.892623 4.855450 4.168495 7 N 5.593532 5.932041 3.868750 2.773196 1.977613 8 N 5.646221 6.164801 2.860033 2.972226 2.558475 9 N 2.566861 5.627975 5.364735 4.193961 5.144248 10 N 9.353954 11.732988 12.328646 11.738352 12.701267 11 C 6.848805 6.458168 4.317224 4.052203 3.211436 12 C 6.916417 6.801469 2.896105 4.281316 3.817224 13 C 4.688247 6.135756 2.740762 2.421652 2.518815 14 C 3.348989 4.910509 2.960591 1.379148 1.911669 15 C 3.677959 3.694895 2.419539 2.480665 2.911815 16 C 3.537967 2.338481 3.598082 2.802451 3.115092 17 C 4.645246 1.341892 3.986075 4.126240 4.326287 18 C 5.578250 2.406737 3.566596 5.044503 5.285708 19 C 5.778959 3.573665 2.345466 4.841785 5.065182 20 C 5.096002 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865958 3.262764 2.399271 3.203497 22 C 1.743664 5.003514 4.684464 2.898243 3.849465 23 C 1.713995 5.962875 7.067591 4.494019 5.398828 24 C 2.543326 6.132964 6.678326 4.928694 5.885632 25 C 3.989335 7.157455 7.739601 6.384869 7.345249 26 C 4.701211 7.992317 9.068498 7.349976 8.294773 27 C 6.077617 9.085661 10.119874 8.684348 9.636417 28 C 6.764862 9.421860 10.018444 9.154043 10.116561 29 C 6.303063 8.735396 8.842028 8.410849 9.366018 30 C 4.986522 7.592438 7.622990 7.025041 7.979304 31 C 8.198426 10.685828 11.282761 10.584805 11.547622 32 H 7.361259 6.702794 5.274275 4.631970 3.698245 33 H 7.418198 7.313779 2.690172 4.967034 4.657761 34 H 2.936439 2.588766 4.475949 2.434722 2.754402 35 H 6.195050 2.678911 4.498645 6.013081 6.304043 36 H 3.745093 5.612072 3.074451 3.328887 4.064845 37 H 2.443464 6.553602 8.098394 5.259964 6.107172 38 H 4.422869 7.964470 9.393461 7.204400 8.114968 39 H 6.775225 9.824014 11.130213 9.478389 10.416749 40 H 7.130894 9.243568 8.997247 9.030901 9.970244 41 H 4.923903 7.213542 6.708838 6.577556 7.506565 42 H 5.270346 6.515871 2.260063 3.356429 3.554592 43 H 4.715457 6.955889 3.797529 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142178 0.000000 10 N 15.677852 14.227933 13.666049 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810722 15.411354 12 C 1.322316 2.198671 1.340903 7.190173 14.592514 13 C 3.609396 2.432173 1.454960 4.901589 12.346274 14 C 4.488021 2.864526 2.437794 3.775504 11.376220 15 C 4.914452 3.691264 3.263633 3.600238 10.980262 16 C 5.553894 4.179604 4.191768 4.008155 11.117293 17 C 6.119520 5.106744 5.110173 4.809141 11.360656 18 C 6.358514 5.761490 5.465203 5.081969 11.230554 19 C 5.574314 5.236760 4.669585 5.043428 11.456405 20 C 4.685060 4.160968 3.461658 4.531459 11.495150 21 C 5.774449 4.321811 3.753371 2.410111 9.954340 22 C 7.084558 5.388693 5.041621 1.300413 8.874605 23 C 9.194331 7.251614 7.177807 2.308104 7.767832 24 C 9.301105 7.561717 7.250326 1.377926 6.863754 25 C 10.627511 8.973880 8.577439 2.459728 5.388565 26 C 11.808511 10.038841 9.751518 3.744387 4.831427 27 C 13.041856 11.339736 10.985195 4.881884 3.509013 28 C 13.211164 11.681263 11.179231 5.072239 2.595965 29 C 12.177707 10.791410 10.181908 4.223543 3.509220 30 C 10.850307 9.416970 8.840352 2.836814 4.832661 31 C 14.571948 13.089497 12.551256 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563817 16.167701 33 H 2.153213 3.226270 2.128753 7.333270 14.507236 34 H 5.896957 4.200261 4.475871 4.094416 11.194357 35 H 7.396376 6.845252 6.545860 5.496613 10.953288 36 H 6.014777 4.867765 4.026811 2.570913 9.720147 37 H 10.053728 8.028203 8.068577 3.351863 7.735408 38 H 11.853032 9.956596 9.808067 4.102392 5.634195 39 H 13.955065 12.182296 11.894905 5.848328 3.488703 40 H 12.495270 11.265391 10.552966 4.856234 3.489183 41 H 10.070033 8.785542 8.104093 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945785 12.128595 43 H 4.146495 2.796510 2.086466 5.128407 12.452157 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628701 4.122181 2.682957 1.561347 0.000000 16 C 5.024214 5.056566 3.890637 2.586332 1.481298 17 C 5.714560 5.736361 4.980065 3.819936 2.453980 18 C 6.258330 5.850916 5.294314 4.365695 2.817815 19 C 5.702975 4.905122 4.481225 3.868197 2.423774 20 C 4.781372 3.851014 3.153334 2.666161 1.471651 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610293 6.175269 3.881246 2.615900 2.671949 23 C 8.507051 8.406089 6.082306 4.783849 4.869794 24 C 8.797180 8.378073 6.037312 4.829520 4.722845 25 C 10.196035 9.647585 7.316292 6.184648 5.963915 26 C 11.282383 10.877390 8.511697 7.334572 7.169015 27 C 12.573996 12.067742 9.713652 8.584938 8.349683 28 C 12.880813 12.162921 9.875612 8.845536 8.506657 29 C 11.952302 11.086750 8.876192 7.929063 7.529419 30 C 10.587393 9.782286 7.545883 6.557561 6.198192 31 C 14.279604 13.501063 11.237174 10.243274 9.869045 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138248 5.499741 4.171006 2.766480 2.224051 35 H 7.320243 6.898265 6.326542 5.359596 3.801153 36 H 5.938964 4.878416 2.758577 2.181299 2.210549 37 H 9.279483 9.328297 7.022080 5.721889 5.844138 38 H 11.212666 10.999959 8.625034 7.392713 7.329313 39 H 13.427758 13.012469 10.638081 9.481861 9.281474 40 H 12.381016 11.361412 9.251409 8.409325 7.941474 41 H 9.910301 8.963302 6.817220 5.928383 5.508870 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901898 3.166357 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639399 2.650409 22 C 3.088592 4.139917 4.662528 4.592851 3.875153 23 C 4.715958 5.577412 6.323505 6.625967 6.135026 24 C 4.820052 5.568015 6.007085 6.186763 5.769609 25 C 6.076227 6.649459 6.900575 7.103936 6.835664 26 C 7.117850 7.662506 8.026918 8.355879 8.122750 27 C 8.330964 8.774369 9.005063 9.331527 9.188241 28 C 8.636318 8.996362 9.002661 9.223524 9.150582 29 C 7.811267 8.161087 8.023219 8.114775 8.038859 30 C 6.503679 6.954141 6.912132 6.977192 6.801459 31 C 10.003326 10.292156 10.215244 10.439608 10.434570 32 H 5.542341 6.151425 6.821001 6.422979 5.614788 33 H 5.553299 6.154434 6.026923 4.910646 3.901636 34 H 1.082997 2.110184 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477799 4.391682 4.383881 3.707714 2.727291 37 H 5.540312 6.346035 7.181663 7.589432 7.141490 38 H 7.142904 7.748297 8.297397 8.704436 8.420729 39 H 9.176934 9.611896 9.914237 10.307612 10.173947 40 H 8.327605 8.601194 8.286329 8.284418 8.271948 41 H 5.986546 6.427992 6.240931 6.155296 5.961790 42 H 4.316300 5.255777 5.275264 4.260734 2.959184 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208857 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622712 5.705708 4.230514 32 H 6.296546 7.324840 9.051766 9.462695 10.891153 33 H 5.004232 6.456262 8.791103 8.601133 9.774774 34 H 2.957802 3.053295 4.256105 4.662569 6.006866 35 H 4.884524 5.290009 6.706000 6.302867 7.011504 36 H 1.085515 2.132787 4.487766 3.915241 4.949058 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302167 4.846377 2.716968 2.736114 2.163107 39 H 8.232910 6.871318 5.064993 4.654488 3.406367 40 H 6.945987 6.153616 5.901476 4.635259 3.406823 41 H 4.464764 3.730823 4.045258 2.677188 2.147297 42 H 2.751389 4.143466 6.476919 6.202074 7.348258 43 H 3.088173 4.117983 6.093897 6.143307 7.421988 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231732 13.614558 12.742843 11.368116 33 H 11.064294 12.184798 12.158896 11.007436 9.758445 34 H 6.903672 8.188264 8.664606 7.980446 6.655676 35 H 8.074116 8.937171 8.865868 7.917836 6.933906 36 H 6.279599 7.341879 7.314935 6.218896 4.926350 37 H 2.908179 4.245193 5.286797 5.319337 4.321026 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626673 9.738895 9.746312 8.644211 7.374262 43 H 8.543075 9.755008 9.981976 9.051341 7.733006 31 32 33 34 35 31 C 0.000000 32 H 15.026951 0.000000 33 H 13.448445 4.169070 0.000000 34 H 10.061665 5.527238 6.130965 0.000000 35 H 9.992684 7.849667 7.017693 4.186072 0.000000 36 H 8.633584 6.862098 4.857740 3.968874 5.133715 37 H 6.629225 9.746039 9.767425 4.952506 7.506910 38 H 4.585855 11.765855 11.286053 6.767884 8.399095 39 H 2.674226 14.043825 13.169401 8.954162 9.822146 40 H 2.674246 13.218532 11.182859 8.615121 8.125638 41 H 4.599749 10.742137 8.866531 6.285791 6.313331 42 H 11.054024 5.194374 2.568140 4.800215 6.249703 43 H 11.343315 4.809712 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639117 2.235961 0.000000 39 H 8.346261 4.693899 2.458677 0.000000 40 H 6.533037 6.343164 4.959136 4.302033 0.000000 41 H 4.109027 4.797099 4.296791 4.958086 2.482184 42 H 2.485610 7.481130 8.871646 10.715903 8.898286 43 H 3.242775 6.967330 8.596829 10.638592 9.473021 41 42 43 41 H 0.000000 42 H 6.538672 0.000000 43 H 7.079713 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276427 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3681343333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000159 -0.000114 0.000075 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3103 2918. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000429 -0.000000094 -0.000001150 2 9 0.000000230 0.000002040 -0.000000065 3 9 0.000000585 0.000001115 0.000001059 4 8 -0.000000213 0.000000816 -0.000000892 5 1 -0.000000233 0.000001177 -0.000000960 6 7 0.000000398 0.000002246 0.000000091 7 7 -0.000000011 0.000001703 -0.000000551 8 7 0.000000072 0.000001288 -0.000000134 9 7 -0.000000117 -0.000000667 0.000000021 10 7 -0.000000191 -0.000003580 0.000000686 11 6 0.000000083 0.000002229 -0.000000376 12 6 0.000000400 0.000001607 0.000000476 13 6 0.000000049 0.000000632 -0.000000007 14 6 -0.000000050 0.000000479 -0.000000239 15 6 0.000000305 0.000000926 0.000000176 16 6 0.000000068 0.000001300 -0.000000115 17 6 0.000000377 0.000001777 0.000000226 18 6 0.000000563 0.000001484 0.000000920 19 6 0.000000564 0.000001560 0.000001159 20 6 0.000000529 0.000001044 0.000000895 21 6 0.000000004 0.000000077 0.000000108 22 6 -0.000000153 -0.000000244 -0.000000327 23 6 -0.000000577 -0.000000697 -0.000001033 24 6 -0.000000255 -0.000000992 -0.000000481 25 6 -0.000000308 -0.000001513 -0.000000146 26 6 -0.000000478 -0.000001914 -0.000000720 27 6 -0.000000472 -0.000002204 -0.000000276 28 6 -0.000000250 -0.000002729 0.000000223 29 6 -0.000000072 -0.000002269 0.000000737 30 6 -0.000000048 -0.000001869 0.000000407 31 6 -0.000000199 -0.000003106 0.000000529 32 1 0.000000057 0.000002703 -0.000000791 33 1 0.000000502 0.000001427 0.000000836 34 1 -0.000000068 0.000001279 -0.000000639 35 1 0.000000713 0.000001623 0.000001155 36 1 0.000000161 -0.000000175 0.000000470 37 1 -0.000000729 -0.000000813 -0.000001419 38 1 -0.000000628 -0.000001738 -0.000001145 39 1 -0.000000607 -0.000002616 -0.000000711 40 1 0.000000138 -0.000002477 0.000001169 41 1 0.000000124 -0.000001518 0.000000713 42 1 0.000000223 0.000000408 0.000000467 43 1 -0.000000058 0.000000282 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000035 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 76 DE= -2.86D-11 DEPred=-4.59D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00117 0.00133 0.00268 0.00715 Eigenvalues --- 0.01056 0.01184 0.01529 0.01545 0.01719 Eigenvalues --- 0.01796 0.01836 0.01952 0.02009 0.02071 Eigenvalues --- 0.02095 0.02118 0.02147 0.02166 0.02182 Eigenvalues --- 0.02190 0.02208 0.02217 0.02297 0.02349 Eigenvalues --- 0.02440 0.02511 0.02566 0.02604 0.02795 Eigenvalues --- 0.03154 0.03318 0.04108 0.05281 0.05586 Eigenvalues --- 0.05829 0.05963 0.06708 0.06791 0.07451 Eigenvalues --- 0.08350 0.08512 0.09154 0.09817 0.12202 Eigenvalues --- 0.13093 0.14705 0.15561 0.15663 0.15973 Eigenvalues --- 0.16001 0.16014 0.16032 0.16121 0.16203 Eigenvalues --- 0.16589 0.16835 0.17914 0.19393 0.20312 Eigenvalues --- 0.21968 0.22228 0.22735 0.22965 0.23841 Eigenvalues --- 0.23917 0.24094 0.24432 0.24726 0.24893 Eigenvalues --- 0.25282 0.25986 0.26882 0.28408 0.28747 Eigenvalues --- 0.29980 0.30383 0.31222 0.32564 0.32672 Eigenvalues --- 0.33352 0.33469 0.34401 0.34655 0.35003 Eigenvalues --- 0.35069 0.35260 0.35361 0.35389 0.35443 Eigenvalues --- 0.35500 0.35567 0.35663 0.35950 0.36006 Eigenvalues --- 0.36466 0.37268 0.38326 0.39981 0.42389 Eigenvalues --- 0.42767 0.43854 0.45838 0.45930 0.46584 Eigenvalues --- 0.46893 0.47677 0.48662 0.49438 0.50661 Eigenvalues --- 0.51454 0.51619 0.52099 0.52516 0.53834 Eigenvalues --- 0.55215 0.56551 0.57299 0.58564 0.61113 Eigenvalues --- 0.64658 0.68516 1.29919 Eigenvalue 1 is 5.16D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50933 0.50643 0.47927 0.47637 0.06179 D83 D92 D4 D99 D84 1 0.05949 0.05890 -0.04922 -0.04504 0.03064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.78246188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76474 0.23526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 -0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 -0.00000 0.00001 0.00001 2.30570 D24 0.15228 0.00000 -0.00000 0.00001 0.00001 0.15228 D25 -1.92465 0.00000 -0.00000 0.00001 0.00001 -1.92464 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27982 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82525 0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00000 -0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11249 -0.00000 -0.00000 -0.00003 -0.00004 -0.11253 D76 3.01613 -0.00000 -0.00000 -0.00003 -0.00004 3.01609 D77 1.20743 -0.00000 -0.00000 -0.00003 -0.00003 1.20740 D78 -1.94714 -0.00000 -0.00000 -0.00003 -0.00003 -1.94717 D79 -2.72962 -0.00000 -0.00000 -0.00003 -0.00003 -2.72965 D80 0.39900 -0.00000 -0.00000 -0.00003 -0.00003 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D82 -3.13711 0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13994 0.00000 0.00001 -0.00000 0.00001 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D85 -3.11803 0.00000 0.00004 -0.00000 0.00004 -3.11798 D86 0.02457 0.00000 0.00004 -0.00001 0.00004 0.02461 D87 0.02616 0.00000 0.00005 -0.00001 0.00004 0.02620 D88 -3.11444 -0.00000 0.00005 -0.00001 0.00004 -3.11440 D89 -3.13901 -0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00428 -0.00000 0.00001 -0.00000 0.00000 0.00429 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D92 -3.13831 0.00000 0.00001 0.00000 0.00001 -3.13830 D93 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00001 3.13905 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.296577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662831 5.297854 7.303285 2 9 0 -1.115639 7.886416 3.839857 3 9 0 3.871909 9.625121 3.880113 4 8 0 3.127773 5.625977 4.908660 5 1 0 3.270897 5.387739 3.971046 6 7 0 5.252036 7.466595 0.949488 7 7 0 4.356780 6.058989 2.460668 8 7 0 4.951650 7.099759 3.082306 9 7 0 2.052683 7.546134 8.478880 10 7 0 -0.381795 9.414910 15.449805 11 6 0 4.559818 6.325040 1.182950 12 6 0 5.477033 7.928097 2.168058 13 6 0 4.940471 7.187574 4.534570 14 6 0 3.542865 6.931883 5.064723 15 6 0 2.414155 8.001719 4.925909 16 6 0 1.062402 7.494071 4.595301 17 6 0 0.109814 8.335936 4.151101 18 6 0 0.327176 9.769173 4.247155 19 6 0 1.611812 10.168337 4.193310 20 6 0 2.643338 9.340766 4.360060 21 6 0 3.073881 7.582648 6.296117 22 6 0 2.299744 6.919806 7.366339 23 6 0 1.022771 5.519434 8.877770 24 6 0 1.327063 6.766037 9.352725 25 6 0 0.954270 7.320375 10.668123 26 6 0 0.241186 6.558287 11.603470 27 6 0 -0.105366 7.092038 12.834269 28 6 0 0.262352 8.406717 13.145969 29 6 0 0.975512 9.178437 12.222356 30 6 0 1.316527 8.633896 10.993312 31 6 0 -0.094552 8.965116 14.422060 32 1 0 4.195707 5.673663 0.401732 33 1 0 5.998613 8.836124 2.433853 34 1 0 0.841130 6.442112 4.726845 35 1 0 -0.509890 10.399839 4.541521 36 1 0 3.695284 8.382440 6.686672 37 1 0 0.469780 4.725199 9.357359 38 1 0 -0.047350 5.538229 11.375046 39 1 0 -0.656987 6.498784 13.554673 40 1 0 1.257220 10.195685 12.470138 41 1 0 1.868258 9.222235 10.270077 42 1 0 5.320282 8.165733 4.818341 43 1 0 5.591555 6.411077 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826296 4.925288 4.195807 0.000000 5 H 3.701050 5.049980 4.280758 0.977937 0.000000 6 N 7.612921 7.005553 3.892628 4.855452 4.168497 7 N 5.593534 5.932033 3.868750 2.773196 1.977614 8 N 5.646225 6.164796 2.860034 2.972226 2.558476 9 N 2.566861 5.628019 5.364739 4.193960 5.144248 10 N 9.353953 11.733103 12.328663 11.738348 12.701266 11 C 6.848806 6.458162 4.317226 4.052204 3.211438 12 C 6.916421 6.801469 2.896110 4.281317 3.817226 13 C 4.688256 6.135753 2.740762 2.421652 2.518817 14 C 3.348991 4.910508 2.960591 1.379148 1.911668 15 C 3.677947 3.694895 2.419539 2.480665 2.911814 16 C 3.537946 2.338481 3.598082 2.802450 3.115089 17 C 4.645220 1.341892 3.986074 4.126239 4.326284 18 C 5.578226 2.406737 3.566595 5.044502 5.285707 19 C 5.778940 3.573665 2.345466 4.841786 5.065183 20 C 5.095990 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003524 4.684464 2.898243 3.849465 23 C 1.713995 5.962883 7.067590 4.494021 5.398829 24 C 2.543326 6.133005 6.678329 4.928692 5.885632 25 C 3.989334 7.157523 7.739609 6.384866 7.345249 26 C 4.701208 7.992408 9.068509 7.349971 8.294771 27 C 6.077615 9.085766 10.119888 8.684342 9.636416 28 C 6.764860 9.421958 10.018458 9.154039 10.116560 29 C 6.303063 8.735475 8.842039 8.410848 9.366018 30 C 4.986522 7.592501 7.622998 7.025039 7.979305 31 C 8.198425 10.685937 11.282777 10.584801 11.547622 32 H 7.361258 6.702788 5.274277 4.631971 3.698247 33 H 7.418202 7.313779 2.690178 4.967035 4.657763 34 H 2.936420 2.588765 4.475949 2.434721 2.754397 35 H 6.195023 2.678910 4.498645 6.013080 6.304041 36 H 3.745096 5.612074 3.074448 3.328886 4.064844 37 H 2.443466 6.553600 8.098391 5.259967 6.107175 38 H 4.422866 7.964565 9.393471 7.204392 8.114964 39 H 6.775223 9.824130 11.130229 9.478383 10.416746 40 H 7.130893 9.243643 8.997259 9.030900 9.970246 41 H 4.923903 7.213583 6.708843 6.577556 7.506567 42 H 5.270353 6.515868 2.260060 3.356429 3.554593 43 H 4.715475 6.955888 3.797528 2.586102 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613572 6.142172 0.000000 10 N 15.677856 14.227929 13.666038 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901578 12.346250 14 C 4.488022 2.864525 2.437793 3.775502 11.376216 15 C 4.914453 3.691260 3.263631 3.600254 10.980293 16 C 5.553895 4.179599 4.191765 4.008186 11.117354 17 C 6.119520 5.106738 5.110170 4.809179 11.360747 18 C 6.358516 5.761485 5.465200 5.082005 11.230650 19 C 5.574318 5.236758 4.669585 5.043454 11.456473 20 C 4.685064 4.160965 3.461658 4.531475 11.495189 21 C 5.774450 4.321809 3.753370 2.410111 9.954339 22 C 7.084560 5.388693 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177808 2.308104 7.767830 24 C 9.301107 7.561716 7.250321 1.377926 6.863753 25 C 10.627514 8.973878 8.577432 2.459728 5.388564 26 C 11.808513 10.038836 9.751508 3.744386 4.831427 27 C 13.041858 11.339732 10.985184 4.881884 3.509013 28 C 13.211167 11.681260 11.179221 5.072239 2.595965 29 C 12.177710 10.791408 10.181901 4.223544 3.509220 30 C 10.850310 9.416968 8.840346 2.836814 4.832661 31 C 14.571952 13.089493 12.551245 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128753 7.333266 14.507225 34 H 5.896955 4.200253 4.475867 4.094447 11.194416 35 H 7.396378 6.845247 6.545858 5.496654 10.953408 36 H 6.014776 4.867762 4.026808 2.570905 9.720137 37 H 10.053732 8.028207 8.068580 3.351863 7.735403 38 H 11.853032 9.956590 9.808054 4.102390 5.634196 39 H 13.955068 12.182291 11.894892 5.848327 3.488703 40 H 12.495274 11.265390 10.552960 4.856235 3.489182 41 H 10.070035 8.785541 8.104090 2.460023 5.650614 42 H 3.932108 3.305348 2.070268 4.945772 12.128568 43 H 4.146493 2.796511 2.086466 5.128389 12.452113 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622723 1.516490 0.000000 15 C 4.628700 4.122182 2.682956 1.561347 0.000000 16 C 5.024211 5.056566 3.890636 2.586331 1.481298 17 C 5.714557 5.736361 4.980063 3.819936 2.453979 18 C 6.258328 5.850918 5.294313 4.365695 2.817815 19 C 5.702976 4.905126 4.481225 3.868198 2.423775 20 C 4.781373 3.851018 3.153333 2.666162 1.471651 21 C 5.471203 4.789087 2.596784 1.469616 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671952 23 C 8.507054 8.406090 6.082306 4.783849 4.869794 24 C 8.797182 8.378071 6.037303 4.829518 4.722857 25 C 10.196038 9.647581 7.316277 6.184646 5.963935 26 C 11.282386 10.877384 8.511676 7.334567 7.169039 27 C 12.574000 12.067735 9.713629 8.584934 8.349710 28 C 12.880817 12.162916 9.875592 8.845533 8.506684 29 C 11.952306 11.086747 8.876175 7.929062 7.529442 30 C 10.587396 9.782284 7.545871 6.557560 6.198211 31 C 14.279608 13.501058 11.237152 10.243271 9.869075 32 H 1.080357 3.137543 4.463961 4.873685 5.390913 33 H 3.152845 1.080373 2.872350 4.071647 4.444650 34 H 5.138243 5.499740 4.171004 2.766479 2.224052 35 H 7.320241 6.898267 6.326541 5.359597 3.801154 36 H 5.938962 4.878415 2.758576 2.181299 2.210550 37 H 9.279487 9.328301 7.022084 5.721891 5.844136 38 H 11.212667 10.999951 8.625011 7.392706 7.329336 39 H 13.427762 13.012462 10.638056 9.481856 9.281503 40 H 12.381020 11.361410 9.251395 8.409325 7.941497 41 H 9.910304 8.963302 6.817212 5.928384 5.508884 42 H 4.145180 2.665529 1.087004 2.177682 2.912739 43 H 3.901898 3.166355 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635653 3.735537 4.064914 3.639400 2.650409 22 C 3.088600 4.139925 4.662534 4.592855 3.875154 23 C 4.715962 5.577417 6.323506 6.625966 6.135025 24 C 4.820079 5.568049 6.007116 6.186783 5.769620 25 C 6.076267 6.649515 6.900629 7.103974 6.835685 26 C 7.117901 7.662578 8.026989 8.355928 8.122778 27 C 8.331020 8.774451 9.005147 9.331585 9.188274 28 C 8.636372 8.996440 9.002743 9.223581 9.150615 29 C 7.811313 8.161152 8.023287 8.114823 8.038887 30 C 6.503716 6.954192 6.912185 6.977229 6.801480 31 C 10.003385 10.292242 10.215334 10.439672 10.434607 32 H 5.542338 6.151421 6.820998 6.422980 5.614788 33 H 5.553300 6.154436 6.026926 4.910652 3.901641 34 H 1.082997 2.110183 3.400527 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391683 4.383883 3.707713 2.727290 37 H 5.540311 6.346032 7.181657 7.589426 7.141486 38 H 7.142955 7.748371 8.297469 8.704485 8.420756 39 H 9.176995 9.611987 9.914329 10.307676 10.173983 40 H 8.327648 8.601255 8.286394 8.284465 8.271975 41 H 5.986571 6.428026 6.240966 6.155320 5.961804 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019856 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208855 4.267803 2.792600 29 C 6.486139 5.516875 4.957499 3.765375 2.422496 30 C 5.124164 4.130345 3.776464 2.486068 1.400826 31 C 8.830693 7.726522 6.622710 5.705708 4.230513 32 H 6.296546 7.324841 9.051769 9.462699 10.891160 33 H 5.004233 6.456262 8.791104 8.601129 9.774768 34 H 2.957805 3.053306 4.256114 4.662599 6.006907 35 H 4.884525 5.290016 6.706002 6.302904 7.011570 36 H 1.085515 2.132786 4.487765 3.915235 4.949049 37 H 4.931283 3.482704 1.080099 2.213589 2.947503 38 H 6.302163 4.846374 2.716966 2.736112 2.163107 39 H 8.232908 6.871317 5.064991 4.654487 3.406367 40 H 6.945988 6.153617 5.901474 4.635259 3.406823 41 H 4.464765 3.730825 4.045257 2.677188 2.147297 42 H 2.751387 4.143462 6.476918 6.202063 7.348241 43 H 3.088173 4.117981 6.093898 6.143292 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912167 13.231742 13.614568 12.742851 11.368123 33 H 11.064284 12.184787 12.158886 11.007430 9.758440 34 H 6.903724 8.188320 8.664659 7.980490 6.655714 35 H 8.074203 8.937273 8.865970 7.917921 6.933971 36 H 6.279588 7.341868 7.314925 6.218888 4.926343 37 H 2.908175 4.245188 5.286792 5.319333 4.321022 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626649 9.738870 9.746288 8.644191 7.374246 43 H 8.543039 9.754967 9.981938 9.051311 7.732982 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061722 5.527232 6.130965 0.000000 35 H 9.992797 7.849664 7.017697 4.186072 0.000000 36 H 8.633574 6.862096 4.857739 3.968877 5.133718 37 H 6.629220 9.746044 9.767427 4.952510 7.506903 38 H 4.585856 11.765862 11.286041 6.767938 8.399182 39 H 2.674226 14.043836 13.169389 8.954224 9.822259 40 H 2.674246 13.218540 11.182854 8.615163 8.125719 41 H 4.599750 10.742142 8.866528 6.285817 6.313374 42 H 11.053998 5.194373 2.568139 4.800213 6.249701 43 H 11.343273 4.809713 3.514590 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639104 2.235957 0.000000 39 H 8.346248 4.693895 2.458678 0.000000 40 H 6.533031 6.343159 4.959136 4.302033 0.000000 41 H 4.109023 4.797096 4.296791 4.958086 2.482184 42 H 2.485607 7.481132 8.871620 10.715875 8.898268 43 H 3.242774 6.967337 8.596789 10.638546 9.472994 41 42 43 41 H 0.000000 42 H 6.538662 0.000000 43 H 7.079699 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671577217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000061 0.000035 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2338 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2497 1750. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000535 -0.000000300 -0.000001023 2 9 0.000000359 0.000002113 -0.000000028 3 9 0.000000572 0.000001050 0.000001080 4 8 -0.000000312 0.000000686 -0.000000872 5 1 -0.000000231 0.000001188 -0.000000977 6 7 0.000000283 0.000002300 0.000000007 7 7 0.000000130 0.000001824 -0.000000570 8 7 0.000000141 0.000001208 -0.000000081 9 7 -0.000000297 -0.000000682 0.000000189 10 7 -0.000000251 -0.000003531 0.000000703 11 6 0.000000050 0.000002170 -0.000000437 12 6 0.000000345 0.000001598 0.000000550 13 6 0.000000141 0.000000574 -0.000000090 14 6 0.000000105 0.000000750 -0.000000318 15 6 0.000000358 0.000000860 0.000000293 16 6 0.000000155 0.000001256 -0.000000106 17 6 -0.000000009 0.000001698 0.000000135 18 6 0.000000859 0.000001861 0.000000938 19 6 0.000000750 0.000000861 0.000001272 20 6 0.000000238 0.000001573 0.000000681 21 6 0.000000109 0.000000216 -0.000000113 22 6 -0.000000169 -0.000000275 -0.000000242 23 6 -0.000000387 -0.000000586 -0.000001003 24 6 -0.000000339 -0.000001107 -0.000000528 25 6 -0.000000239 -0.000001608 -0.000000289 26 6 -0.000000486 -0.000001775 -0.000000592 27 6 -0.000000523 -0.000002615 -0.000000510 28 6 -0.000000246 -0.000002478 0.000000276 29 6 0.000000073 -0.000002263 0.000000592 30 6 -0.000000045 -0.000001776 0.000000459 31 6 -0.000000208 -0.000003131 0.000000595 32 1 0.000000028 0.000002709 -0.000000802 33 1 0.000000541 0.000001400 0.000000817 34 1 -0.000000100 0.000001165 -0.000000607 35 1 0.000000627 0.000001627 0.000001213 36 1 0.000000199 -0.000000157 0.000000505 37 1 -0.000000605 -0.000000849 -0.000001574 38 1 -0.000000735 -0.000001627 -0.000001058 39 1 -0.000000686 -0.000002605 -0.000000679 40 1 0.000000153 -0.000002444 0.000001198 41 1 0.000000084 -0.000001561 0.000000834 42 1 0.000000251 0.000000375 0.000000489 43 1 -0.000000148 0.000000307 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000096 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 77 DE= -3.14D-11 DEPred=-1.30D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00153 0.00201 0.00299 0.00640 Eigenvalues --- 0.00988 0.01213 0.01521 0.01550 0.01678 Eigenvalues --- 0.01793 0.01836 0.01937 0.01997 0.02073 Eigenvalues --- 0.02096 0.02119 0.02148 0.02166 0.02182 Eigenvalues --- 0.02206 0.02214 0.02217 0.02302 0.02350 Eigenvalues --- 0.02423 0.02512 0.02563 0.02596 0.02775 Eigenvalues --- 0.03207 0.03315 0.04159 0.05225 0.05594 Eigenvalues --- 0.05850 0.05983 0.06713 0.06825 0.07438 Eigenvalues --- 0.08332 0.08386 0.09173 0.09677 0.12294 Eigenvalues --- 0.13144 0.14524 0.15450 0.15649 0.15976 Eigenvalues --- 0.16000 0.16013 0.16034 0.16143 0.16178 Eigenvalues --- 0.16557 0.16806 0.17961 0.19389 0.20381 Eigenvalues --- 0.21958 0.22263 0.22722 0.22989 0.23838 Eigenvalues --- 0.24018 0.24101 0.24444 0.24756 0.24898 Eigenvalues --- 0.25317 0.25979 0.26907 0.28402 0.28795 Eigenvalues --- 0.29965 0.30545 0.31219 0.32599 0.32709 Eigenvalues --- 0.33449 0.33573 0.34394 0.34704 0.35005 Eigenvalues --- 0.35071 0.35256 0.35359 0.35392 0.35443 Eigenvalues --- 0.35505 0.35563 0.35672 0.35954 0.36009 Eigenvalues --- 0.36571 0.37304 0.38256 0.40031 0.42376 Eigenvalues --- 0.42754 0.43866 0.45829 0.45910 0.46543 Eigenvalues --- 0.46928 0.47660 0.48676 0.49492 0.50755 Eigenvalues --- 0.51550 0.51687 0.52502 0.52650 0.53778 Eigenvalues --- 0.55170 0.56622 0.57135 0.58592 0.61352 Eigenvalues --- 0.64672 0.68394 1.29951 Eigenvalue 1 is 2.55D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49403 0.49183 0.46755 0.46535 0.07793 D24 D23 D75 D83 D79 1 0.07692 0.07273 0.06825 0.06403 0.06282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.90802515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07160 0.92840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82764 0.00000 -0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 0.00000 -0.00000 0.00001 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00001 0.00000 1.22520 D23 2.30570 -0.00000 -0.00001 0.00001 0.00001 2.30570 D24 0.15228 -0.00000 -0.00001 0.00001 0.00001 0.15229 D25 -1.92464 -0.00000 -0.00001 0.00001 0.00001 -1.92464 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D29 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00001 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00001 -0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05115 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00003 -0.00003 0.00000 -0.11252 D76 3.01609 0.00000 0.00003 -0.00003 0.00000 3.01609 D77 1.20740 0.00000 0.00003 -0.00003 0.00000 1.20740 D78 -1.94717 0.00000 0.00003 -0.00003 0.00000 -1.94717 D79 -2.72965 -0.00000 0.00003 -0.00002 0.00000 -2.72965 D80 0.39897 0.00000 0.00003 -0.00002 0.00000 0.39897 D81 0.00698 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13993 0.00000 -0.00001 0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00001 0.00000 -0.00000 -0.00082 D85 -3.11798 -0.00000 -0.00004 0.00000 -0.00004 -3.11802 D86 0.02461 -0.00000 -0.00004 -0.00000 -0.00004 0.02457 D87 0.02620 -0.00000 -0.00004 -0.00000 -0.00004 0.02616 D88 -3.11440 -0.00000 -0.00004 -0.00000 -0.00004 -3.11444 D89 -3.13901 0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D90 0.00429 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13830 -0.00000 -0.00001 0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00117 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00001 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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 0.000022 0.000004 NO Predicted change in Energy=-3.155797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662847 5.297849 7.303290 2 9 0 -1.115646 7.886399 3.839873 3 9 0 3.871894 9.625122 3.880099 4 8 0 3.127781 5.625978 4.908660 5 1 0 3.270906 5.387740 3.971047 6 7 0 5.252040 7.466596 0.949484 7 7 0 4.356783 6.058992 2.460668 8 7 0 4.951650 7.099765 3.082303 9 7 0 2.052683 7.546136 8.478879 10 7 0 -0.381797 9.414914 15.449801 11 6 0 4.559824 6.325040 1.182949 12 6 0 5.477034 7.928101 2.168054 13 6 0 4.940471 7.187583 4.534567 14 6 0 3.542867 6.931886 5.064721 15 6 0 2.414153 8.001717 4.925908 16 6 0 1.062400 7.494063 4.595307 17 6 0 0.109806 8.335924 4.151111 18 6 0 0.327163 9.769162 4.247165 19 6 0 1.611797 10.168329 4.193312 20 6 0 2.643328 9.340764 4.360055 21 6 0 3.073882 7.582650 6.296116 22 6 0 2.299749 6.919806 7.366340 23 6 0 1.022784 5.519430 8.877774 24 6 0 1.327067 6.766037 9.352725 25 6 0 0.954270 7.320377 10.668121 26 6 0 0.241151 6.558302 11.603453 27 6 0 -0.105401 7.092053 12.834252 28 6 0 0.262351 8.406720 13.145967 29 6 0 0.975545 9.178426 12.222369 30 6 0 1.316561 8.633884 10.993325 31 6 0 -0.094553 8.965118 14.422058 32 1 0 4.195715 5.673660 0.401732 33 1 0 5.998610 8.836131 2.433847 34 1 0 0.841134 6.442103 4.726850 35 1 0 -0.509903 10.399825 4.541538 36 1 0 3.695284 8.382444 6.686670 37 1 0 0.469801 4.725192 9.357366 38 1 0 -0.047414 5.538255 11.375016 39 1 0 -0.657050 6.498810 13.554643 40 1 0 1.257279 10.195664 12.470162 41 1 0 1.868317 9.222213 10.270102 42 1 0 5.320276 8.165745 4.818335 43 1 0 5.591560 6.411092 4.944986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139637 0.000000 3 F 5.943350 5.282077 0.000000 4 O 2.826296 4.925290 4.195807 0.000000 5 H 3.701051 5.049984 4.280756 0.977937 0.000000 6 N 7.612924 7.005569 3.892627 4.855453 4.168498 7 N 5.593534 5.932041 3.868745 2.773196 1.977613 8 N 5.646225 6.164803 2.860032 2.972226 2.558476 9 N 2.566861 5.628007 5.364745 4.193961 5.144249 10 N 9.353953 11.733087 12.328669 11.738349 12.701267 11 C 6.848808 6.458177 4.317223 4.052204 3.211438 12 C 6.916422 6.801481 2.896110 4.281318 3.817227 13 C 4.688255 6.135755 2.740763 2.421653 2.518817 14 C 3.348991 4.910508 2.960593 1.379148 1.911668 15 C 3.677948 3.694895 2.419540 2.480665 2.911814 16 C 3.537947 2.338481 3.598081 2.802451 3.115092 17 C 4.645220 1.341892 3.986074 4.126240 4.326287 18 C 5.578225 2.406737 3.566595 5.044503 5.285709 19 C 5.778940 3.573664 2.345466 4.841786 5.065183 20 C 5.095992 4.063946 1.349293 3.786199 4.021391 21 C 2.868054 4.865958 3.262768 2.399272 3.203498 22 C 1.743664 5.003518 4.684468 2.898244 3.849466 23 C 1.713995 5.962874 7.067594 4.494021 5.398830 24 C 2.543326 6.132992 6.678334 4.928693 5.885633 25 C 3.989334 7.157507 7.739614 6.384867 7.345250 26 C 4.701209 7.992366 9.068510 7.349974 8.294773 27 C 6.077615 9.085726 10.119889 8.684345 9.636417 28 C 6.764861 9.421942 10.018463 9.154040 10.116561 29 C 6.303063 8.735483 8.842049 8.410847 9.366019 30 C 4.986522 7.592512 7.623009 7.025039 7.979305 31 C 8.198425 10.685921 11.282783 10.584802 11.547622 32 H 7.361260 6.702804 5.274273 4.631971 3.698247 33 H 7.418204 7.313791 2.690181 4.967036 4.657763 34 H 2.936421 2.588766 4.475947 2.434721 2.754399 35 H 6.195020 2.678912 4.498645 6.013080 6.304044 36 H 3.745096 5.612073 3.074456 3.328887 4.064844 37 H 2.443465 6.553594 8.098395 5.259967 6.107175 38 H 4.422866 7.964501 9.393468 7.204396 8.114966 39 H 6.775223 9.824076 11.130227 9.478386 10.416748 40 H 7.130893 9.243666 8.997272 9.030898 9.970245 41 H 4.923903 7.213618 6.708859 6.577554 7.506566 42 H 5.270352 6.515867 2.260062 3.356429 3.554593 43 H 4.715473 6.955891 3.797529 2.586104 2.716845 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613573 6.142173 0.000000 10 N 15.677858 14.227929 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190173 14.592509 13 C 3.609396 2.432174 1.454960 4.901579 12.346249 14 C 4.488024 2.864524 2.437794 3.775503 11.376216 15 C 4.914459 3.691261 3.263632 3.600252 10.980291 16 C 5.553904 4.179602 4.191768 4.008180 11.117348 17 C 6.119535 5.106744 5.110176 4.809169 11.360735 18 C 6.358531 5.761491 5.465205 5.081994 11.230636 19 C 5.574329 5.236760 4.669587 5.043448 11.456466 20 C 4.685070 4.160966 3.461659 4.531474 11.495188 21 C 5.774453 4.321809 3.753370 2.410111 9.954339 22 C 7.084563 5.388693 5.041620 1.300413 8.874604 23 C 9.194337 7.251616 7.177808 2.308104 7.767830 24 C 9.301110 7.561716 7.250322 1.377926 6.863753 25 C 10.627516 8.973878 8.577433 2.459728 5.388564 26 C 11.808516 10.038838 9.751512 3.744386 4.831427 27 C 13.041861 11.339733 10.985187 4.881884 3.509013 28 C 13.211170 11.681260 11.179221 5.072239 2.595965 29 C 12.177713 10.791407 10.181898 4.223543 3.509220 30 C 10.850313 9.416967 8.840343 2.836814 4.832661 31 C 14.571954 13.089493 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167714 33 H 2.153213 3.226270 2.128752 7.333269 14.507227 34 H 5.896963 4.200256 4.475869 4.094442 11.194411 35 H 7.396395 6.845253 6.545863 5.496639 10.953387 36 H 6.014779 4.867762 4.026808 2.570906 9.720137 37 H 10.053734 8.028206 8.068580 3.351863 7.735405 38 H 11.853034 9.956593 9.808061 4.102391 5.634196 39 H 13.955070 12.182293 11.894897 5.848327 3.488703 40 H 12.495277 11.265388 10.552956 4.856234 3.489182 41 H 10.070038 8.785539 8.104084 2.460021 5.650614 42 H 3.932108 3.305348 2.070267 4.945772 12.128567 43 H 4.146492 2.796513 2.086467 5.128389 12.452112 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622724 1.516490 0.000000 15 C 4.628704 4.122187 2.682954 1.561347 0.000000 16 C 5.024219 5.056574 3.890636 2.586331 1.481298 17 C 5.714569 5.736372 4.980065 3.819936 2.453980 18 C 6.258340 5.850930 5.294314 4.365694 2.817815 19 C 5.702983 4.905135 4.481224 3.868197 2.423774 20 C 4.781376 3.851023 3.153333 2.666162 1.471652 21 C 5.471205 4.789089 2.596783 1.469617 1.577444 22 C 6.610296 6.175271 3.881243 2.615900 2.671951 23 C 8.507055 8.406092 6.082306 4.783850 4.869794 24 C 8.797183 8.378074 6.037303 4.829518 4.722856 25 C 10.196039 9.647584 7.316277 6.184646 5.963933 26 C 11.282387 10.877388 8.511683 7.334569 7.169029 27 C 12.574000 12.067739 9.713635 8.584935 8.349702 28 C 12.880818 12.162918 9.875591 8.845533 8.506682 29 C 11.952308 11.086747 8.876170 7.929061 7.529447 30 C 10.587398 9.782284 7.545864 6.557559 6.198217 31 C 14.279609 13.501059 11.237151 10.243271 9.869073 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872350 4.071649 4.444654 34 H 5.138248 5.499745 4.171004 2.766479 2.224052 35 H 7.320254 6.898279 6.326540 5.359595 3.801153 36 H 5.938963 4.878417 2.758574 2.181299 2.210550 37 H 9.279488 9.328302 7.022083 5.721890 5.844137 38 H 11.212668 10.999957 8.625023 7.392709 7.329321 39 H 13.427762 13.012466 10.638065 9.481858 9.281491 40 H 12.381022 11.361409 9.251385 8.409323 7.941506 41 H 9.910306 8.963300 6.817199 5.928381 5.508897 42 H 4.145180 2.665528 1.087004 2.177682 2.912736 43 H 3.901898 3.166352 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064911 3.639398 2.650410 22 C 3.088597 4.139920 4.662529 4.592852 3.875155 23 C 4.715959 5.577410 6.323500 6.625963 6.135025 24 C 4.820073 5.568039 6.007105 6.186777 5.769620 25 C 6.076260 6.649502 6.900615 7.103966 6.835684 26 C 7.117880 7.662545 8.026954 8.355906 8.122768 27 C 8.331002 8.774421 9.005114 9.331564 9.188265 28 C 8.636366 8.996428 9.002729 9.223574 9.150614 29 C 7.811319 8.161159 8.023294 8.114831 8.038895 30 C 6.503724 6.954202 6.912195 6.977239 6.801489 31 C 10.003378 10.292230 10.215320 10.439664 10.434606 32 H 5.542346 6.151434 6.821011 6.422987 5.614791 33 H 5.553307 6.154447 6.026938 4.910661 3.901647 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383880 3.707713 2.727292 37 H 5.540310 6.346028 7.181653 7.589424 7.141487 38 H 7.142922 7.748321 8.297418 8.704450 8.420739 39 H 9.176969 9.611945 9.914284 10.307646 10.173969 40 H 8.327663 8.601275 8.286416 8.284484 8.271990 41 H 5.986594 6.428057 6.241000 6.155349 5.961824 42 H 4.316295 5.255773 5.275259 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540363 1.475309 0.000000 26 C 6.102580 4.724578 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306028 5.208855 4.267803 2.792599 29 C 6.486139 5.516874 4.957499 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622710 5.705707 4.230513 32 H 6.296548 7.324843 9.051771 9.462701 10.891161 33 H 5.004235 6.456264 8.791105 8.601132 9.774771 34 H 2.957804 3.053303 4.256112 4.662593 6.006901 35 H 4.884520 5.290007 6.705992 6.302888 7.011550 36 H 1.085515 2.132786 4.487765 3.915236 4.949050 37 H 4.931284 3.482704 1.080099 2.213589 2.947503 38 H 6.302164 4.846375 2.716965 2.736112 2.163107 39 H 8.232909 6.871317 5.064991 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751385 4.143461 6.476918 6.202063 7.348241 43 H 3.088171 4.117980 6.093898 6.143293 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912167 13.231741 13.614569 12.742854 11.368126 33 H 11.064289 12.184792 12.158888 11.007429 9.758440 34 H 6.903705 8.188304 8.664654 7.980497 6.655722 35 H 8.074158 8.937230 8.865949 7.917925 6.933980 36 H 6.279592 7.341871 7.314926 6.218885 4.926340 37 H 2.908175 4.245189 5.286793 5.319335 4.321023 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626656 9.738876 9.746288 8.644184 7.374238 43 H 8.543051 9.754977 9.981938 9.051300 7.732970 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061717 5.527239 6.130970 0.000000 35 H 9.992776 7.849679 7.017708 4.186072 0.000000 36 H 8.633574 6.862098 4.857740 3.968877 5.133713 37 H 6.629222 9.746045 9.767428 4.952509 7.506896 38 H 4.585856 11.765859 11.286049 6.767907 8.399118 39 H 2.674226 14.043834 13.169396 8.954200 9.822202 40 H 2.674246 13.218545 11.182851 8.615177 8.125743 41 H 4.599750 10.742147 8.866525 6.285837 6.313410 42 H 11.053997 5.194373 2.568139 4.800211 6.249697 43 H 11.343272 4.809713 3.514587 4.755533 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639111 2.235956 0.000000 39 H 8.346253 4.693895 2.458677 0.000000 40 H 6.533025 6.343161 4.959136 4.302033 0.000000 41 H 4.109015 4.797097 4.296791 4.958086 2.482185 42 H 2.485605 7.481131 8.871633 10.715884 8.898257 43 H 3.242770 6.967336 8.596811 10.638563 9.472975 41 42 43 41 H 0.000000 42 H 6.538647 0.000000 43 H 7.079675 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671360664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000030 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2237 2114. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000479 -0.000000018 -0.000001110 2 9 0.000000213 0.000002087 -0.000000091 3 9 0.000000674 0.000001152 0.000001046 4 8 -0.000000305 0.000000739 -0.000000799 5 1 -0.000000225 0.000001172 -0.000001027 6 7 0.000000279 0.000002200 0.000000279 7 7 -0.000000038 0.000001621 -0.000000636 8 7 0.000000313 0.000001308 0.000000058 9 7 -0.000000056 -0.000000844 -0.000000104 10 7 -0.000000184 -0.000003573 0.000000708 11 6 0.000000171 0.000002291 -0.000000605 12 6 0.000000309 0.000001727 0.000000239 13 6 0.000000064 0.000000566 -0.000000017 14 6 0.000000154 0.000000835 -0.000000172 15 6 -0.000000112 0.000000666 0.000000230 16 6 0.000000186 0.000001312 -0.000000138 17 6 0.000000425 0.000001677 0.000000281 18 6 0.000000526 0.000001639 0.000000920 19 6 0.000000627 0.000001397 0.000001209 20 6 0.000000508 0.000001082 0.000000905 21 6 0.000000037 0.000000135 0.000000017 22 6 -0.000000154 -0.000000246 -0.000000291 23 6 -0.000000496 -0.000000746 -0.000001078 24 6 -0.000000320 -0.000000942 -0.000000403 25 6 -0.000000269 -0.000001611 -0.000000268 26 6 -0.000000512 -0.000001773 -0.000000471 27 6 -0.000000442 -0.000002620 -0.000000537 28 6 -0.000000222 -0.000002434 0.000000314 29 6 0.000000004 -0.000002332 0.000000605 30 6 -0.000000076 -0.000001668 0.000000470 31 6 -0.000000249 -0.000003117 0.000000538 32 1 0.000000043 0.000002690 -0.000000763 33 1 0.000000538 0.000001344 0.000000821 34 1 -0.000000080 0.000001346 -0.000000619 35 1 0.000000674 0.000001627 0.000001140 36 1 0.000000164 -0.000000171 0.000000456 37 1 -0.000000654 -0.000000895 -0.000001513 38 1 -0.000000708 -0.000001668 -0.000001061 39 1 -0.000000634 -0.000002623 -0.000000659 40 1 0.000000132 -0.000002435 0.000001185 41 1 0.000000045 -0.000001555 0.000000801 42 1 0.000000275 0.000000384 0.000000480 43 1 -0.000000143 0.000000273 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000042 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 78 DE= 2.46D-11 DEPred=-3.16D-11 R=-7.78D-01 Trust test=-7.78D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00044 0.00121 0.00281 0.00718 Eigenvalues --- 0.01096 0.01271 0.01529 0.01542 0.01738 Eigenvalues --- 0.01800 0.01841 0.01963 0.02014 0.02070 Eigenvalues --- 0.02096 0.02120 0.02147 0.02166 0.02184 Eigenvalues --- 0.02203 0.02208 0.02227 0.02302 0.02351 Eigenvalues --- 0.02452 0.02512 0.02566 0.02618 0.02807 Eigenvalues --- 0.03163 0.03329 0.04127 0.05348 0.05565 Eigenvalues --- 0.05842 0.05964 0.06734 0.06811 0.07472 Eigenvalues --- 0.08390 0.08523 0.09189 0.10276 0.12049 Eigenvalues --- 0.13041 0.14781 0.15515 0.15694 0.15975 Eigenvalues --- 0.16002 0.16015 0.16040 0.16139 0.16224 Eigenvalues --- 0.16665 0.16871 0.17942 0.19473 0.20443 Eigenvalues --- 0.21944 0.22250 0.22714 0.22981 0.23765 Eigenvalues --- 0.23901 0.24098 0.24474 0.24734 0.24924 Eigenvalues --- 0.25330 0.26008 0.26979 0.28414 0.29006 Eigenvalues --- 0.29843 0.30571 0.31225 0.32440 0.32727 Eigenvalues --- 0.33456 0.33813 0.34314 0.34635 0.35003 Eigenvalues --- 0.35078 0.35260 0.35363 0.35398 0.35444 Eigenvalues --- 0.35521 0.35562 0.35669 0.35952 0.36010 Eigenvalues --- 0.36641 0.37497 0.38265 0.40014 0.42399 Eigenvalues --- 0.42798 0.43817 0.45787 0.45857 0.46597 Eigenvalues --- 0.46927 0.47702 0.48527 0.49438 0.50757 Eigenvalues --- 0.51390 0.51837 0.52148 0.52531 0.54088 Eigenvalues --- 0.55176 0.56694 0.57546 0.58581 0.61475 Eigenvalues --- 0.64708 0.68857 1.30049 Eigenvalue 1 is 4.03D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50491 0.50160 0.47457 0.47127 0.06142 D83 D92 D57 D4 D53 1 0.05963 0.05813 0.05187 -0.04957 0.04945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.19862544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80132 0.19868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82764 0.00000 -0.00000 -0.00000 -0.00000 -0.82764 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00001 2.30569 D24 0.15229 -0.00000 -0.00000 -0.00001 -0.00001 0.15228 D25 -1.92464 -0.00000 -0.00000 -0.00001 -0.00001 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00001 -0.00001 -2.39754 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00000 -0.00000 2.30127 D52 -0.82526 -0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 0.00001 0.00000 0.05979 D54 3.06512 0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 0.00001 0.00000 1.22670 D58 -2.05115 -0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20717 D60 -2.55908 0.00000 -0.00000 0.00001 0.00000 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 0.00000 -0.00000 0.00006 0.00006 -0.11247 D76 3.01609 0.00000 -0.00000 0.00006 0.00006 3.01615 D77 1.20740 0.00000 -0.00000 0.00005 0.00005 1.20745 D78 -1.94717 0.00000 -0.00000 0.00005 0.00005 -1.94712 D79 -2.72965 0.00000 -0.00000 0.00005 0.00005 -2.72960 D80 0.39897 0.00000 -0.00000 0.00005 0.00005 0.39902 D81 0.00697 -0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11802 0.00000 0.00001 -0.00000 0.00000 -3.11802 D86 0.02457 0.00000 0.00001 0.00000 0.00001 0.02458 D87 0.02616 0.00000 0.00001 0.00000 0.00001 0.02617 D88 -3.11444 0.00000 0.00001 0.00001 0.00002 -3.11442 D89 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.076251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662944 5.297805 7.303319 2 9 0 -1.115643 7.886456 3.839986 3 9 0 3.871922 9.625113 3.880112 4 8 0 3.127784 5.625968 4.908646 5 1 0 3.270888 5.387739 3.971027 6 7 0 5.251969 7.466609 0.949446 7 7 0 4.356743 6.058991 2.460634 8 7 0 4.951633 7.099752 3.082268 9 7 0 2.052718 7.546116 8.478882 10 7 0 -0.381935 9.414966 15.449725 11 6 0 4.559752 6.325055 1.182913 12 6 0 5.476998 7.928097 2.168015 13 6 0 4.940485 7.187555 4.534533 14 6 0 3.542889 6.931870 5.064715 15 6 0 2.414184 8.001715 4.925937 16 6 0 1.062417 7.494083 4.595362 17 6 0 0.109823 8.335961 4.151199 18 6 0 0.327201 9.769196 4.247266 19 6 0 1.611840 10.168345 4.193386 20 6 0 2.643364 9.340766 4.360095 21 6 0 3.073937 7.582624 6.296126 22 6 0 2.299809 6.919778 7.366353 23 6 0 1.022865 5.519391 8.877796 24 6 0 1.327111 6.766013 9.352732 25 6 0 0.954280 7.320367 10.668113 26 6 0 0.241174 6.558289 11.603452 27 6 0 -0.105415 7.092056 12.834233 28 6 0 0.262285 8.406742 13.145924 29 6 0 0.975467 9.178453 12.222319 30 6 0 1.316520 8.633895 10.993293 31 6 0 -0.094659 8.965158 14.421996 32 1 0 4.195619 5.673687 0.401698 33 1 0 5.998589 8.836119 2.433807 34 1 0 0.841141 6.442124 4.726901 35 1 0 -0.509849 10.399866 4.541666 36 1 0 3.695353 8.382407 6.686678 37 1 0 0.469896 4.725145 9.357392 38 1 0 -0.047355 5.538227 11.375034 39 1 0 -0.657055 6.498809 13.554630 40 1 0 1.257160 10.195706 12.470093 41 1 0 1.868266 9.222227 10.270065 42 1 0 5.320310 8.165709 4.818304 43 1 0 5.591572 6.411050 4.944930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139682 0.000000 3 F 5.943360 5.282077 0.000000 4 O 2.826289 4.925293 4.195806 0.000000 5 H 3.701046 5.049991 4.280753 0.977937 0.000000 6 N 7.612917 7.005567 3.892618 4.855449 4.168493 7 N 5.593528 5.932052 3.868746 2.773195 1.977612 8 N 5.646217 6.164810 2.860031 2.972225 2.558474 9 N 2.566860 5.627939 5.364738 4.193962 5.144248 10 N 9.353955 11.732890 12.328642 11.738355 12.701267 11 C 6.848803 6.458182 4.317219 4.052202 3.211434 12 C 6.916414 6.801480 2.896102 4.281315 3.817223 13 C 4.688241 6.135759 2.740764 2.421652 2.518816 14 C 3.348986 4.910510 2.960592 1.379148 1.911669 15 C 3.677966 3.694895 2.419540 2.480665 2.911815 16 C 3.537980 2.338481 3.598081 2.802453 3.115096 17 C 4.645259 1.341892 3.986074 4.126242 4.326293 18 C 5.578262 2.406737 3.566596 5.044504 5.285713 19 C 5.778967 3.573663 2.345467 4.841785 5.065184 20 C 5.096010 4.063947 1.349293 3.786198 4.021391 21 C 2.868054 4.865954 3.262770 2.399272 3.203498 22 C 1.743664 5.003503 4.684470 2.898243 3.849465 23 C 1.713995 5.962863 7.067597 4.494017 5.398826 24 C 2.543326 6.132928 6.678330 4.928694 5.885631 25 C 3.989335 7.157398 7.739602 6.384870 7.345249 26 C 4.701211 7.992270 9.068501 7.349977 8.294773 27 C 6.077617 9.085599 10.119875 8.684349 9.636417 28 C 6.764863 9.421776 10.018442 9.154045 10.116561 29 C 6.303063 8.735302 8.842024 8.410852 9.366018 30 C 4.986522 7.592356 7.622987 7.025043 7.979304 31 C 8.198427 10.685735 11.282758 10.584808 11.547623 32 H 7.361257 6.702811 5.274269 4.631968 3.698243 33 H 7.418196 7.313788 2.690171 4.967033 4.657760 34 H 2.936453 2.588767 4.475948 2.434724 2.754405 35 H 6.195060 2.678912 4.498645 6.013081 6.304048 36 H 3.745090 5.612068 3.074461 3.328887 4.064845 37 H 2.443464 6.553593 8.098399 5.259961 6.107169 38 H 4.422871 7.964444 9.393467 7.204400 8.114968 39 H 6.775226 9.823959 11.130216 9.478391 10.416749 40 H 7.130894 9.243461 8.997240 9.030904 9.970244 41 H 4.923903 7.213453 6.708834 6.577559 7.506566 42 H 5.270341 6.515871 2.260066 3.356429 3.554592 43 H 4.715446 6.955893 3.797531 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142181 0.000000 10 N 15.677853 14.227935 13.666059 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810721 15.411351 12 C 1.322316 2.198671 1.340903 7.190176 14.592522 13 C 3.609396 2.432174 1.454960 4.901596 12.346292 14 C 4.488021 2.864526 2.437794 3.775506 11.376223 15 C 4.914453 3.691264 3.263634 3.600228 10.980240 16 C 5.553899 4.179609 4.191772 4.008133 11.117246 17 C 6.119531 5.106753 5.110181 4.809109 11.360579 18 C 6.358526 5.761500 5.465210 5.081935 11.230470 19 C 5.574322 5.236766 4.669590 5.043405 11.456347 20 C 4.685062 4.160969 3.461660 4.531449 11.495123 21 C 5.774450 4.321811 3.753371 2.410112 9.954341 22 C 7.084558 5.388693 5.041622 1.300413 8.874605 23 C 9.194330 7.251612 7.177806 2.308104 7.767832 24 C 9.301105 7.561717 7.250328 1.377926 6.863754 25 C 10.627511 8.973880 8.577444 2.459728 5.388565 26 C 11.808511 10.038841 9.751522 3.744387 4.831427 27 C 13.041856 11.339737 10.985200 4.881884 3.509013 28 C 13.211164 11.681265 11.179239 5.072239 2.595965 29 C 12.177707 10.791412 10.181917 4.223543 3.509221 30 C 10.850307 9.416971 8.840360 2.836814 4.832661 31 C 14.571948 13.089498 12.551265 6.476536 1.158051 32 H 2.151853 2.100866 3.129006 8.563814 16.167693 33 H 2.153213 3.226270 2.128753 7.333276 14.507249 34 H 5.896960 4.200264 4.475874 4.094396 11.194314 35 H 7.396390 6.845261 6.545867 5.496571 10.953179 36 H 6.014779 4.867766 4.026812 2.570919 9.720157 37 H 10.053725 8.028199 8.068575 3.351863 7.735410 38 H 11.853032 9.956596 9.808069 4.102393 5.634195 39 H 13.955065 12.182296 11.894910 5.848328 3.488703 40 H 12.495270 11.265393 10.552977 4.856234 3.489183 41 H 10.070033 8.785544 8.104103 2.460022 5.650614 42 H 3.932108 3.305349 2.070268 4.945794 12.128617 43 H 4.146496 2.796511 2.086467 5.128418 12.452189 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024220 5.056570 3.890639 2.586333 1.481298 17 C 5.714572 5.736370 4.980068 3.819937 2.453980 18 C 6.258342 5.850926 5.294316 4.365695 2.817815 19 C 5.702983 4.905129 4.481225 3.868196 2.423773 20 C 4.781374 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789087 2.596785 1.469616 1.577444 22 C 6.610293 6.175270 3.881247 2.615900 2.671946 23 C 8.507049 8.406088 6.082306 4.783848 4.869793 24 C 8.797178 8.378075 6.037318 4.829521 4.722837 25 C 10.196033 9.647589 7.316301 6.184650 5.963902 26 C 11.282382 10.877393 8.511704 7.334573 7.169006 27 C 12.573994 12.067746 9.713662 8.584940 8.349670 28 C 12.880810 12.162928 9.875627 8.845539 8.506638 29 C 11.952300 11.086758 8.876209 7.929066 7.529396 30 C 10.587391 9.782293 7.545899 6.557564 6.198171 31 C 14.279601 13.501070 11.237191 10.243277 9.869025 32 H 1.080357 3.137543 4.463962 4.873685 5.390915 33 H 3.152845 1.080373 2.872351 4.071646 4.444649 34 H 5.138251 5.499744 4.171007 2.766480 2.224051 35 H 7.320257 6.898275 6.326542 5.359595 3.801152 36 H 5.938965 4.878419 2.758578 2.181300 2.210549 37 H 9.279479 9.328296 7.022079 5.721887 5.844138 38 H 11.212665 10.999961 8.625038 7.392714 7.329311 39 H 13.427756 13.012473 10.638090 9.481863 9.281463 40 H 12.381013 11.361421 9.251430 8.409329 7.941447 41 H 9.910299 8.963310 6.817239 5.928387 5.508845 42 H 4.145181 2.665529 1.087004 2.177683 2.912739 43 H 3.901900 3.166357 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733514 2.358155 1.332937 0.000000 21 C 2.635650 3.735531 4.064909 3.639396 2.650410 22 C 3.088585 4.139906 4.662517 4.592844 3.875152 23 C 4.715953 5.577403 6.323495 6.625961 6.135026 24 C 4.820033 5.567986 6.007055 6.186743 5.769601 25 C 6.076198 6.649413 6.900527 7.103904 6.835650 26 C 7.117828 7.662469 8.026879 8.355854 8.122740 27 C 8.330934 8.774320 9.005012 9.331493 9.188226 28 C 8.636277 8.996295 9.002589 9.223474 9.150559 29 C 7.811219 8.161011 8.023136 8.114717 8.038831 30 C 6.503634 6.954072 6.912058 6.977140 6.801433 31 C 10.003281 10.292083 10.215164 10.439553 10.434544 32 H 5.542347 6.151438 6.821014 6.422987 5.614790 33 H 5.553303 6.154442 6.026931 4.910653 3.901639 34 H 1.082997 2.110184 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477798 4.391678 4.383875 3.707710 2.727292 37 H 5.540309 6.346029 7.181657 7.589428 7.141491 38 H 7.142893 7.748278 8.297377 8.704424 8.420727 39 H 9.176908 9.611853 9.914192 10.307583 10.173935 40 H 8.327550 8.601106 8.286231 8.284348 8.271913 41 H 5.986496 6.427916 6.240846 6.155235 5.961759 42 H 4.316299 5.255777 5.275263 4.260731 2.959182 43 H 4.669947 5.863860 6.283111 5.524523 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614013 2.217089 1.368282 0.000000 25 C 4.865798 3.587832 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019859 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450119 6.306029 5.208858 4.267805 2.792600 29 C 6.486139 5.516874 4.957501 3.765375 2.422496 30 C 5.124164 4.130345 3.776466 2.486068 1.400827 31 C 8.830694 7.726523 6.622713 5.705709 4.230514 32 H 6.296547 7.324839 9.051763 9.462691 10.891148 33 H 5.004234 6.456265 8.791104 8.601137 9.774781 34 H 2.957801 3.053289 4.256100 4.662551 6.006838 35 H 4.884516 5.289994 6.705987 6.302829 7.011443 36 H 1.085515 2.132788 4.487767 3.915245 4.949064 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302168 4.846378 2.716970 2.736114 2.163107 39 H 8.232911 6.871319 5.064994 4.654488 3.406367 40 H 6.945987 6.153615 5.901476 4.635259 3.406823 41 H 4.464765 3.730824 4.045258 2.677188 2.147297 42 H 2.751389 4.143468 6.476921 6.202082 7.348270 43 H 3.088172 4.117984 6.093896 6.143316 7.422004 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912155 13.231727 13.614551 12.742835 11.368110 33 H 11.064299 12.184805 12.158906 11.007448 9.758456 34 H 6.903651 8.188236 8.664568 7.980403 6.655637 35 H 8.074067 8.937104 8.865776 7.917730 6.933813 36 H 6.279604 7.341885 7.314944 6.218906 4.926360 37 H 2.908181 4.245194 5.286799 5.319338 4.321026 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626682 9.738908 9.746331 8.644232 7.374281 43 H 8.543087 9.755025 9.982003 9.051372 7.733033 31 32 33 34 35 31 C 0.000000 32 H 15.026943 0.000000 33 H 13.448457 4.169070 0.000000 34 H 10.061624 5.527242 6.130968 0.000000 35 H 9.992581 7.849683 7.017702 4.186073 0.000000 36 H 8.633594 6.862099 4.857743 3.968873 5.133706 37 H 6.629227 9.746035 9.767424 4.952502 7.506901 38 H 4.585855 11.765853 11.286057 6.767875 8.399068 39 H 2.674227 14.043820 13.169408 8.954138 9.822088 40 H 2.674246 13.218523 11.182873 8.615072 8.125512 41 H 4.599749 10.742131 8.866543 6.285747 6.313224 42 H 11.054045 5.194374 2.568140 4.800215 6.249699 43 H 11.343345 4.809714 3.514593 4.755533 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639119 2.235964 0.000000 39 H 8.346266 4.693901 2.458676 0.000000 40 H 6.533049 6.343164 4.959135 4.302033 0.000000 41 H 4.109040 4.797099 4.296791 4.958086 2.482183 42 H 2.485611 7.481130 8.871651 10.715914 8.898311 43 H 3.242773 6.967327 8.596834 10.638607 9.473057 41 42 43 41 H 0.000000 42 H 6.538695 0.000000 43 H 7.079745 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276439 0.0637331 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3689593009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000045 -0.000016 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2060 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2236 182. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000465 -0.000000153 -0.000001180 2 9 0.000000223 0.000002035 -0.000000059 3 9 0.000000578 0.000001157 0.000001048 4 8 -0.000000130 0.000000820 -0.000001000 5 1 -0.000000245 0.000001196 -0.000000892 6 7 0.000000534 0.000002323 0.000000036 7 7 -0.000000065 0.000001659 -0.000000538 8 7 0.000000106 0.000001313 -0.000000122 9 7 -0.000000133 -0.000000602 0.000000142 10 7 -0.000000148 -0.000003565 0.000000700 11 6 0.000000079 0.000002258 -0.000000238 12 6 0.000000331 0.000001531 0.000000366 13 6 -0.000000001 0.000000665 -0.000000031 14 6 -0.000000106 0.000000442 -0.000000197 15 6 0.000000271 0.000001010 0.000000111 16 6 0.000000112 0.000001329 -0.000000085 17 6 0.000000350 0.000001681 0.000000216 18 6 0.000000562 0.000001481 0.000000900 19 6 0.000000690 0.000001708 0.000001086 20 6 0.000000427 0.000000873 0.000001008 21 6 0.000000081 0.000000084 0.000000081 22 6 -0.000000191 -0.000000291 -0.000000333 23 6 -0.000000575 -0.000000656 -0.000001026 24 6 -0.000000269 -0.000000962 -0.000000486 25 6 -0.000000358 -0.000001473 -0.000000110 26 6 -0.000000391 -0.000001948 -0.000000900 27 6 -0.000000506 -0.000002081 -0.000000152 28 6 -0.000000223 -0.000002828 0.000000164 29 6 -0.000000082 -0.000002205 0.000000734 30 6 -0.000000068 -0.000002015 0.000000362 31 6 -0.000000259 -0.000003130 0.000000590 32 1 0.000000075 0.000002696 -0.000000787 33 1 0.000000493 0.000001422 0.000000855 34 1 -0.000000072 0.000001293 -0.000000645 35 1 0.000000683 0.000001610 0.000001160 36 1 0.000000152 -0.000000165 0.000000502 37 1 -0.000000759 -0.000000769 -0.000001356 38 1 -0.000000602 -0.000001765 -0.000001189 39 1 -0.000000605 -0.000002597 -0.000000718 40 1 0.000000157 -0.000002507 0.000001192 41 1 0.000000174 -0.000001507 0.000000677 42 1 0.000000213 0.000000384 0.000000473 43 1 -0.000000039 0.000000251 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000080 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 79 DE= 5.32D-11 DEPred=-6.08D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00092 0.00160 0.00202 0.00636 Eigenvalues --- 0.01059 0.01243 0.01506 0.01541 0.01714 Eigenvalues --- 0.01803 0.01842 0.01964 0.02000 0.02073 Eigenvalues --- 0.02100 0.02122 0.02147 0.02168 0.02184 Eigenvalues --- 0.02205 0.02210 0.02223 0.02299 0.02358 Eigenvalues --- 0.02434 0.02512 0.02571 0.02577 0.02803 Eigenvalues --- 0.03171 0.03347 0.04148 0.05258 0.05572 Eigenvalues --- 0.05839 0.05959 0.06707 0.06779 0.07467 Eigenvalues --- 0.08324 0.08439 0.09185 0.09778 0.12291 Eigenvalues --- 0.13174 0.14597 0.15534 0.15691 0.15978 Eigenvalues --- 0.16001 0.16008 0.16019 0.16116 0.16229 Eigenvalues --- 0.16603 0.16773 0.17946 0.19409 0.20399 Eigenvalues --- 0.21960 0.22204 0.22740 0.22984 0.23889 Eigenvalues --- 0.24003 0.24069 0.24452 0.24726 0.24910 Eigenvalues --- 0.25321 0.25989 0.26975 0.28401 0.28864 Eigenvalues --- 0.29601 0.30659 0.31165 0.32665 0.32754 Eigenvalues --- 0.33457 0.33926 0.34302 0.34709 0.35004 Eigenvalues --- 0.35080 0.35251 0.35359 0.35399 0.35445 Eigenvalues --- 0.35523 0.35563 0.35671 0.35954 0.36012 Eigenvalues --- 0.36754 0.37369 0.38231 0.40054 0.42385 Eigenvalues --- 0.42768 0.44177 0.45347 0.45853 0.46511 Eigenvalues --- 0.46929 0.47691 0.48668 0.49577 0.50434 Eigenvalues --- 0.51592 0.51630 0.52493 0.52559 0.53751 Eigenvalues --- 0.55016 0.56758 0.57239 0.58580 0.61727 Eigenvalues --- 0.64720 0.68580 1.29969 Eigenvalue 1 is 3.68D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50811 -0.50539 -0.47873 -0.47602 -0.06153 D83 D92 D4 D99 D84 1 -0.06112 -0.05882 0.05054 0.04522 -0.03293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.17390042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.23329 0.64950 0.11721 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00001 -0.00000 0.00001 2.12835 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00001 0.00000 -0.00000 0.00037 D20 -0.82764 -0.00000 0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 0.00000 0.00000 -0.00000 -0.00000 1.22520 D23 2.30569 0.00000 0.00001 -0.00001 0.00000 2.30569 D24 0.15228 0.00000 0.00001 -0.00001 0.00000 0.15228 D25 -1.92465 0.00000 0.00001 -0.00001 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00001 0.00000 -0.00001 -3.13969 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03984 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00001 0.00000 0.00001 0.07448 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39754 0.00000 0.00001 0.00000 0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00000 0.00001 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05979 0.00000 -0.00000 -0.00000 -0.00001 0.05978 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00001 3.06512 D55 -2.48635 0.00000 -0.00000 -0.00000 -0.00001 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00001 -2.05115 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11247 -0.00000 -0.00004 -0.00000 -0.00004 -0.11251 D76 3.01615 -0.00000 -0.00004 -0.00000 -0.00004 3.01611 D77 1.20745 -0.00000 -0.00004 -0.00000 -0.00004 1.20741 D78 -1.94712 -0.00000 -0.00004 0.00000 -0.00004 -1.94716 D79 -2.72960 -0.00000 -0.00004 -0.00000 -0.00004 -2.72964 D80 0.39902 -0.00000 -0.00004 -0.00000 -0.00004 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00001 -0.00000 0.00001 -3.13710 D83 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11802 0.00000 0.00000 0.00000 0.00000 -3.11802 D86 0.02458 -0.00000 -0.00000 0.00000 -0.00000 0.02458 D87 0.02617 -0.00000 -0.00000 0.00000 -0.00000 0.02617 D88 -3.11442 -0.00000 -0.00001 0.00000 -0.00001 -3.11443 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.539383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662868 5.297839 7.303297 2 9 0 -1.115641 7.886413 3.839891 3 9 0 3.871906 9.625121 3.880112 4 8 0 3.127781 5.625975 4.908657 5 1 0 3.270901 5.387739 3.971043 6 7 0 5.252015 7.466602 0.949476 7 7 0 4.356774 6.058990 2.460660 8 7 0 4.951646 7.099761 3.082295 9 7 0 2.052692 7.546131 8.478881 10 7 0 -0.381829 9.414926 15.449784 11 6 0 4.559803 6.325045 1.182941 12 6 0 5.477020 7.928103 2.168045 13 6 0 4.940475 7.187574 4.534560 14 6 0 3.542873 6.931882 5.064721 15 6 0 2.414161 8.001717 4.925916 16 6 0 1.062406 7.494069 4.595318 17 6 0 0.109814 8.335933 4.151126 18 6 0 0.327176 9.769171 4.247182 19 6 0 1.611811 10.168334 4.193327 20 6 0 2.643339 9.340765 4.360067 21 6 0 3.073896 7.582643 6.296120 22 6 0 2.299763 6.919799 7.366344 23 6 0 1.022802 5.519421 8.877779 24 6 0 1.327077 6.766031 9.352727 25 6 0 0.954273 7.320374 10.668120 26 6 0 0.241161 6.558297 11.603456 27 6 0 -0.105400 7.092052 12.834250 28 6 0 0.262335 8.406725 13.145958 29 6 0 0.975523 9.178434 12.222356 30 6 0 1.316547 8.633888 10.993316 31 6 0 -0.094578 8.965128 14.422044 32 1 0 4.195688 5.673668 0.401724 33 1 0 5.998598 8.836131 2.433838 34 1 0 0.841136 6.442109 4.726862 35 1 0 -0.509888 10.399836 4.541556 36 1 0 3.695300 8.382435 6.686673 37 1 0 0.469822 4.725181 9.357372 38 1 0 -0.047393 5.538245 11.375025 39 1 0 -0.657043 6.498807 13.554645 40 1 0 1.257243 10.195677 12.470143 41 1 0 1.868298 9.222219 10.270091 42 1 0 5.320288 8.165732 4.818330 43 1 0 5.591562 6.411077 4.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943350 5.282078 0.000000 4 O 2.826294 4.925289 4.195807 0.000000 5 H 3.701050 5.049982 4.280757 0.977937 0.000000 6 N 7.612920 7.005554 3.892626 4.855451 4.168495 7 N 5.593533 5.932039 3.868751 2.773196 1.977613 8 N 5.646223 6.164799 2.860034 2.972226 2.558475 9 N 2.566861 5.627998 5.364738 4.193961 5.144248 10 N 9.353954 11.733050 12.328656 11.738350 12.701267 11 C 6.848806 6.458167 4.317226 4.052203 3.211437 12 C 6.916419 6.801469 2.896107 4.281317 3.817225 13 C 4.688252 6.135755 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911668 15 C 3.677952 3.694895 2.419539 2.480665 2.911815 16 C 3.537955 2.338481 3.598082 2.802451 3.115091 17 C 4.645231 1.341892 3.986075 4.126239 4.326286 18 C 5.578236 2.406737 3.566595 5.044503 5.285708 19 C 5.778948 3.573665 2.345466 4.841786 5.065183 20 C 5.095996 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262764 2.399271 3.203497 22 C 1.743664 5.003519 4.684465 2.898243 3.849465 23 C 1.713995 5.962878 7.067591 4.494020 5.398829 24 C 2.543326 6.132984 6.678328 4.928693 5.885632 25 C 3.989335 7.157490 7.739606 6.384868 7.345249 26 C 4.701210 7.992355 9.068503 7.349974 8.294773 27 C 6.077616 9.085708 10.119881 8.684345 9.636417 28 C 6.764861 9.421912 10.018452 9.154041 10.116561 29 C 6.303063 8.735445 8.842036 8.410848 9.366018 30 C 4.986522 7.592480 7.622997 7.025040 7.979305 31 C 8.198426 10.685886 11.282771 10.584803 11.547622 32 H 7.361259 6.702794 5.274277 4.631970 3.698246 33 H 7.418200 7.313778 2.690173 4.967034 4.657761 34 H 2.936429 2.588766 4.475949 2.434722 2.754400 35 H 6.195034 2.678911 4.498645 6.013080 6.304043 36 H 3.745095 5.612073 3.074450 3.328887 4.064845 37 H 2.443465 6.553600 8.098393 5.259965 6.107173 38 H 4.422868 7.964502 9.393465 7.204397 8.114966 39 H 6.775224 9.824062 11.130220 9.478387 10.416748 40 H 7.130894 9.243621 8.997256 9.030899 9.970245 41 H 4.923903 7.213580 6.708845 6.577555 7.506566 42 H 5.270350 6.515869 2.260062 3.356429 3.554593 43 H 4.715467 6.955889 3.797529 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142175 0.000000 10 N 15.677854 14.227931 13.666043 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592510 13 C 3.609396 2.432173 1.454960 4.901583 12.346261 14 C 4.488022 2.864526 2.437794 3.775503 11.376218 15 C 4.914453 3.691263 3.263632 3.600246 10.980279 16 C 5.553895 4.179603 4.191767 4.008171 11.117326 17 C 6.119521 5.106743 5.110172 4.809161 11.360705 18 C 6.358516 5.761490 5.465202 5.081987 11.230605 19 C 5.574317 5.236761 4.669585 5.043442 11.456442 20 C 4.685063 4.160968 3.461658 4.531468 11.495172 21 C 5.774450 4.321810 3.753370 2.410111 9.954340 22 C 7.084559 5.388693 5.041621 1.300413 8.874605 23 C 9.194333 7.251615 7.177808 2.308104 7.767831 24 C 9.301106 7.561717 7.250324 1.377926 6.863754 25 C 10.627513 8.973879 8.577436 2.459728 5.388565 26 C 11.808512 10.038839 9.751514 3.744386 4.831427 27 C 13.041857 11.339735 10.985190 4.881884 3.509014 28 C 13.211166 11.681262 11.179226 5.072239 2.595965 29 C 12.177709 10.791409 10.181903 4.223543 3.509220 30 C 10.850309 9.416969 8.840348 2.836814 4.832661 31 C 14.571950 13.089495 12.551250 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167708 33 H 2.153213 3.226270 2.128753 7.333268 14.507230 34 H 5.896956 4.200258 4.475869 4.094432 11.194389 35 H 7.396379 6.845251 6.545860 5.496633 10.953351 36 H 6.014777 4.867764 4.026809 2.570909 9.720141 37 H 10.053730 8.028205 8.068579 3.351863 7.735406 38 H 11.853032 9.956594 9.808063 4.102391 5.634196 39 H 13.955067 12.182294 11.894900 5.848327 3.488703 40 H 12.495272 11.265390 10.552961 4.856234 3.489183 41 H 10.070034 8.785541 8.104089 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128580 43 H 4.146494 2.796510 2.086466 5.128397 12.452132 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628701 4.122181 2.682956 1.561347 0.000000 16 C 5.024214 5.056566 3.890636 2.586332 1.481298 17 C 5.714561 5.736361 4.980064 3.819936 2.453980 18 C 6.258331 5.850917 5.294314 4.365694 2.817815 19 C 5.702978 4.905124 4.481225 3.868198 2.423775 20 C 4.781374 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881245 2.615900 2.671950 23 C 8.507053 8.406089 6.082306 4.783849 4.869794 24 C 8.797181 8.378072 6.037307 4.829519 4.722851 25 C 10.196037 9.647583 7.316284 6.184647 5.963925 26 C 11.282385 10.877387 8.511688 7.334570 7.169025 27 C 12.573998 12.067739 9.713642 8.584936 8.349696 28 C 12.880815 12.162918 9.875601 8.845534 8.506672 29 C 11.952305 11.086748 8.876181 7.929062 7.529434 30 C 10.587395 9.782284 7.545874 6.557560 6.198205 31 C 14.279607 13.501060 11.237162 10.243273 9.869061 32 H 1.080357 3.137543 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138246 5.499740 4.171005 2.766479 2.224051 35 H 7.320244 6.898266 6.326541 5.359596 3.801153 36 H 5.938963 4.878416 2.758576 2.181299 2.210550 37 H 9.279485 9.328299 7.022082 5.721890 5.844137 38 H 11.212667 10.999956 8.625026 7.392710 7.329321 39 H 13.427760 13.012466 10.638070 9.481859 9.281486 40 H 12.381019 11.361410 9.251398 8.409324 7.941491 41 H 9.910303 8.963300 6.817211 5.928382 5.508883 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735536 4.064913 3.639399 2.650409 22 C 3.088595 4.139920 4.662531 4.592853 3.875154 23 C 4.715959 5.577413 6.323504 6.625966 6.135025 24 C 4.820066 5.568032 6.007100 6.186773 5.769615 25 C 6.076248 6.649488 6.900602 7.103956 6.835675 26 C 7.117872 7.662536 8.026947 8.355900 8.122762 27 C 8.330989 8.774406 9.005100 9.331553 9.188256 28 C 8.636347 8.996403 9.002704 9.223554 9.150600 29 C 7.811296 8.161128 8.023262 8.114806 8.038877 30 C 6.503703 6.954175 6.912167 6.977218 6.801474 31 C 10.003358 10.292202 10.215292 10.439642 10.434590 32 H 5.542342 6.151426 6.821003 6.422982 5.614790 33 H 5.553299 6.154434 6.026924 4.910648 3.901638 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391683 4.383882 3.707714 2.727290 37 H 5.540311 6.346033 7.181659 7.589428 7.141488 38 H 7.142921 7.748322 8.297420 8.704452 8.420738 39 H 9.176959 9.611933 9.914274 10.307638 10.173962 40 H 8.327635 8.601237 8.286376 8.284452 8.271968 41 H 5.986569 6.428024 6.240965 6.155321 5.961805 42 H 4.316298 5.255775 5.275263 4.260733 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324841 9.051768 9.462697 10.891157 33 H 5.004232 6.456262 8.791103 8.601131 9.774771 34 H 2.957804 3.053300 4.256109 4.662584 6.006887 35 H 4.884524 5.290011 6.705999 6.302884 7.011536 36 H 1.085515 2.132787 4.487766 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202069 7.348249 43 H 3.088173 4.117982 6.093898 6.143300 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231737 13.614564 12.742849 11.368121 33 H 11.064289 12.184793 12.158890 11.007431 9.758441 34 H 6.903695 8.188290 8.664634 7.980473 6.655701 35 H 8.074151 8.937215 8.865921 7.917889 6.933949 36 H 6.279595 7.341874 7.314930 6.218890 4.926345 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626663 9.738883 9.746299 8.644198 7.374250 43 H 8.543060 9.754989 9.981956 9.051321 7.732989 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061696 5.527237 6.130964 0.000000 35 H 9.992743 7.849669 7.017694 4.186072 0.000000 36 H 8.633579 6.862098 4.857739 3.968876 5.133716 37 H 6.629223 9.746042 9.767425 4.952508 7.506905 38 H 4.585856 11.765858 11.286048 6.767904 8.399123 39 H 2.674226 14.043830 13.169396 8.954189 9.822192 40 H 2.674246 13.218538 11.182854 8.615150 8.125696 41 H 4.599750 10.742142 8.866527 6.285813 6.313371 42 H 11.054010 5.194374 2.568140 4.800213 6.249702 43 H 11.343292 4.809712 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639112 2.235959 0.000000 39 H 8.346256 4.693898 2.458677 0.000000 40 H 6.533031 6.343162 4.959136 4.302033 0.000000 41 H 4.109022 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871637 10.715891 8.898272 43 H 3.242774 6.967334 8.596815 10.638573 9.472999 41 42 43 41 H 0.000000 42 H 6.538661 0.000000 43 H 7.079697 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276419 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675800112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000037 0.000016 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1986 1907. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000439 -0.000000073 -0.000001094 2 9 0.000000204 0.000002052 -0.000000069 3 9 0.000000459 0.000001079 0.000001121 4 8 -0.000000245 0.000000778 -0.000000866 5 1 -0.000000233 0.000001179 -0.000000970 6 7 0.000000310 0.000002209 0.000000100 7 7 0.000000017 0.000001721 -0.000000572 8 7 0.000000143 0.000001237 -0.000000064 9 7 -0.000000141 -0.000000705 -0.000000094 10 7 -0.000000220 -0.000003560 0.000000682 11 6 0.000000148 0.000002308 -0.000000451 12 6 0.000000361 0.000001596 0.000000392 13 6 0.000000044 0.000000596 0.000000006 14 6 0.000000004 0.000000614 -0.000000211 15 6 0.000000241 0.000000999 0.000000190 16 6 0.000000125 0.000001309 -0.000000131 17 6 0.000000353 0.000001708 0.000000236 18 6 0.000000582 0.000001612 0.000000895 19 6 0.000000733 0.000001330 0.000001226 20 6 0.000000534 0.000001136 0.000000801 21 6 0.000000026 0.000000118 0.000000078 22 6 -0.000000108 -0.000000240 -0.000000317 23 6 -0.000000518 -0.000000726 -0.000001039 24 6 -0.000000302 -0.000001020 -0.000000426 25 6 -0.000000281 -0.000001533 -0.000000201 26 6 -0.000000483 -0.000001866 -0.000000599 27 6 -0.000000469 -0.000002371 -0.000000376 28 6 -0.000000234 -0.000002606 0.000000248 29 6 -0.000000053 -0.000002287 0.000000688 30 6 -0.000000061 -0.000001789 0.000000438 31 6 -0.000000192 -0.000003135 0.000000538 32 1 0.000000042 0.000002708 -0.000000777 33 1 0.000000529 0.000001417 0.000000837 34 1 -0.000000090 0.000001252 -0.000000631 35 1 0.000000670 0.000001636 0.000001178 36 1 0.000000146 -0.000000203 0.000000461 37 1 -0.000000695 -0.000000855 -0.000001467 38 1 -0.000000663 -0.000001708 -0.000001109 39 1 -0.000000621 -0.000002613 -0.000000696 40 1 0.000000130 -0.000002463 0.000001173 41 1 0.000000098 -0.000001530 0.000000752 42 1 0.000000243 0.000000400 0.000000467 43 1 -0.000000092 0.000000288 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001067 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 0.000000022 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 80 DE= -4.50D-11 DEPred=-4.54D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00123 0.00171 0.00257 0.00600 Eigenvalues --- 0.01025 0.01059 0.01514 0.01542 0.01677 Eigenvalues --- 0.01799 0.01836 0.01946 0.02004 0.02073 Eigenvalues --- 0.02098 0.02121 0.02147 0.02166 0.02183 Eigenvalues --- 0.02195 0.02208 0.02220 0.02301 0.02346 Eigenvalues --- 0.02426 0.02511 0.02564 0.02593 0.02785 Eigenvalues --- 0.03186 0.03342 0.04101 0.05174 0.05442 Eigenvalues --- 0.05830 0.05966 0.06689 0.06785 0.07462 Eigenvalues --- 0.08423 0.08460 0.09207 0.09344 0.11912 Eigenvalues --- 0.13098 0.14847 0.15515 0.15611 0.15976 Eigenvalues --- 0.15997 0.16003 0.16018 0.16107 0.16215 Eigenvalues --- 0.16650 0.16785 0.17936 0.19434 0.20349 Eigenvalues --- 0.21959 0.22185 0.22735 0.22968 0.23839 Eigenvalues --- 0.23959 0.24099 0.24444 0.24756 0.24931 Eigenvalues --- 0.25313 0.25997 0.27021 0.28442 0.28916 Eigenvalues --- 0.29821 0.30747 0.31252 0.32599 0.32785 Eigenvalues --- 0.33466 0.33860 0.34359 0.34686 0.35005 Eigenvalues --- 0.35074 0.35261 0.35365 0.35393 0.35445 Eigenvalues --- 0.35519 0.35561 0.35671 0.35955 0.36016 Eigenvalues --- 0.36709 0.37527 0.38276 0.39970 0.42390 Eigenvalues --- 0.42789 0.44046 0.45167 0.45851 0.46444 Eigenvalues --- 0.46931 0.47716 0.48622 0.49557 0.50734 Eigenvalues --- 0.51575 0.51833 0.51980 0.52533 0.53805 Eigenvalues --- 0.55115 0.56649 0.57325 0.58585 0.61473 Eigenvalues --- 0.64711 0.68764 1.29997 Eigenvalue 1 is 4.83D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50798 0.50581 0.47865 0.47647 0.06154 D92 D83 D4 D99 D84 1 0.05937 0.05917 -0.04905 -0.04545 0.03102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.81214346D-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: 0.53133 0.46867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00001 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 0.00000 0.00000 0.00001 1.22520 D23 2.30569 -0.00000 -0.00000 0.00001 0.00001 2.30570 D24 0.15228 0.00000 -0.00000 0.00001 0.00001 0.15229 D25 -1.92465 -0.00000 -0.00000 0.00001 0.00001 -1.92464 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 0.00000 0.00000 -0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 0.00000 -0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 0.00000 -0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00001 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00001 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 -0.00000 -0.00001 0.28796 D49 -0.27983 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 -0.00000 -0.00001 -0.82526 D53 0.05978 -0.00000 0.00000 0.00000 0.00001 0.05978 D54 3.06512 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00001 1.22670 D58 -2.05115 0.00000 0.00000 0.00000 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74809 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 0.00000 0.00002 -0.00004 -0.00002 -0.11253 D76 3.01611 0.00000 0.00002 -0.00004 -0.00002 3.01608 D77 1.20741 0.00000 0.00002 -0.00004 -0.00002 1.20739 D78 -1.94716 0.00000 0.00002 -0.00004 -0.00002 -1.94718 D79 -2.72964 0.00000 0.00002 -0.00004 -0.00002 -2.72965 D80 0.39898 0.00000 0.00002 -0.00004 -0.00002 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00698 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 -0.00000 -0.00000 0.00001 0.00000 -0.00082 D85 -3.11802 0.00000 -0.00000 0.00002 0.00002 -3.11799 D86 0.02458 0.00000 0.00000 0.00002 0.00002 0.02460 D87 0.02617 0.00000 0.00000 0.00002 0.00002 0.02619 D88 -3.11443 0.00000 0.00000 0.00002 0.00002 -3.11441 D89 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00159 D92 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13830 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.886209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662820 5.297859 7.303280 2 9 0 -1.115646 7.886407 3.839853 3 9 0 3.871896 9.625123 3.880099 4 8 0 3.127773 5.625979 4.908659 5 1 0 3.270904 5.387739 3.971047 6 7 0 5.252054 7.466588 0.949493 7 7 0 4.356791 6.058987 2.460674 8 7 0 4.951654 7.099761 3.082310 9 7 0 2.052676 7.546138 8.478878 10 7 0 -0.381773 9.414903 15.449815 11 6 0 4.559837 6.325033 1.182956 12 6 0 5.477042 7.928096 2.168062 13 6 0 4.940467 7.187582 4.534574 14 6 0 3.542861 6.931887 5.064722 15 6 0 2.414149 8.001720 4.925902 16 6 0 1.062397 7.494068 4.595295 17 6 0 0.109806 8.335930 4.151096 18 6 0 0.327165 9.769168 4.247151 19 6 0 1.611800 10.168334 4.193304 20 6 0 2.643328 9.340767 4.360051 21 6 0 3.073872 7.582653 6.296114 22 6 0 2.299735 6.919811 7.366336 23 6 0 1.022762 5.519439 8.877766 24 6 0 1.327057 6.766041 9.352722 25 6 0 0.954268 7.320377 10.668122 26 6 0 0.241174 6.558293 11.603465 27 6 0 -0.105372 7.092041 12.834267 28 6 0 0.262362 8.406714 13.145974 29 6 0 0.975532 9.178430 12.222366 30 6 0 1.316541 8.633891 10.993318 31 6 0 -0.094535 8.965110 14.422069 32 1 0 4.195733 5.673651 0.401738 33 1 0 5.998616 8.836127 2.433857 34 1 0 0.841129 6.442108 4.726837 35 1 0 -0.509902 10.399832 4.541518 36 1 0 3.695273 8.382446 6.686669 37 1 0 0.469772 4.725204 9.357356 38 1 0 -0.047375 5.538239 11.375035 39 1 0 -0.657001 6.498790 13.554667 40 1 0 1.257252 10.195673 12.470153 41 1 0 1.868279 9.222227 10.270087 42 1 0 5.320272 8.165744 4.818343 43 1 0 5.591554 6.411091 4.944997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943349 5.282076 0.000000 4 O 2.826298 4.925290 4.195808 0.000000 5 H 3.701052 5.049987 4.280757 0.977937 0.000000 6 N 7.612923 7.005571 3.892629 4.855451 4.168496 7 N 5.593534 5.932045 3.868749 2.773195 1.977612 8 N 5.646226 6.164804 2.860034 2.972226 2.558475 9 N 2.566861 5.628019 5.364747 4.193961 5.144249 10 N 9.353953 11.733119 12.328675 11.738348 12.701268 11 C 6.848808 6.458181 4.317226 4.052203 3.211436 12 C 6.916422 6.801482 2.896112 4.281317 3.817226 13 C 4.688257 6.135756 2.740764 2.421653 2.518817 14 C 3.348991 4.910509 2.960594 1.379147 1.911668 15 C 3.677945 3.694895 2.419539 2.480665 2.911816 16 C 3.537941 2.338481 3.598081 2.802451 3.115094 17 C 4.645212 1.341893 3.986073 4.126240 4.326290 18 C 5.578217 2.406737 3.566594 5.044503 5.285712 19 C 5.778935 3.573665 2.345466 4.841787 5.065186 20 C 5.095988 4.063945 1.349293 3.786199 4.021393 21 C 2.868054 4.865958 3.262768 2.399272 3.203498 22 C 1.743664 5.003520 4.684469 2.898244 3.849467 23 C 1.713995 5.962876 7.067594 4.494022 5.398831 24 C 2.543326 6.133004 6.678336 4.928693 5.885634 25 C 3.989334 7.157527 7.739617 6.384867 7.345251 26 C 4.701208 7.992404 9.068515 7.349972 8.294773 27 C 6.077615 9.085766 10.119895 8.684343 9.636417 28 C 6.764860 9.421970 10.018468 9.154039 10.116562 29 C 6.303062 8.735495 8.842051 8.410847 9.366020 30 C 4.986522 7.592518 7.623009 7.025039 7.979306 31 C 8.198425 10.685951 11.282789 10.584802 11.547623 32 H 7.361260 6.702810 5.274277 4.631970 3.698245 33 H 7.418204 7.313790 2.690181 4.967035 4.657762 34 H 2.936416 2.588766 4.475947 2.434721 2.754400 35 H 6.195012 2.678911 4.498644 6.013081 6.304046 36 H 3.745097 5.612072 3.074456 3.328887 4.064845 37 H 2.443466 6.553593 8.098395 5.259969 6.107177 38 H 4.422865 7.964550 9.393475 7.204393 8.114965 39 H 6.775223 9.824126 11.130235 9.478384 10.416748 40 H 7.130893 9.243670 8.997273 9.030899 9.970247 41 H 4.923903 7.213607 6.708856 6.577555 7.506568 42 H 5.270354 6.515866 2.260062 3.356429 3.554593 43 H 4.715478 6.955892 3.797531 2.586105 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613572 6.142171 0.000000 10 N 15.677860 14.227928 13.666034 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190172 14.592507 13 C 3.609396 2.432173 1.454960 4.901574 12.346242 14 C 4.488024 2.864524 2.437793 3.775502 11.376215 15 C 4.914459 3.691263 3.263632 3.600257 10.980300 16 C 5.553905 4.179605 4.191768 4.008189 11.117366 17 C 6.119537 5.106748 5.110177 4.809180 11.360760 18 C 6.358535 5.761495 5.465207 5.082004 11.230662 19 C 5.574334 5.236766 4.669590 5.043454 11.456484 20 C 4.685072 4.160969 3.461661 4.531478 11.495199 21 C 5.774453 4.321809 3.753369 2.410111 9.954339 22 C 7.084562 5.388693 5.041620 1.300413 8.874605 23 C 9.194336 7.251616 7.177808 2.308104 7.767830 24 C 9.301110 7.561716 7.250320 1.377926 6.863753 25 C 10.627517 8.973877 8.577431 2.459728 5.388564 26 C 11.808516 10.038836 9.751507 3.744385 4.831428 27 C 13.041861 11.339732 10.985182 4.881884 3.509014 28 C 13.211171 11.681259 11.179218 5.072239 2.595965 29 C 12.177714 10.791407 10.181897 4.223543 3.509220 30 C 10.850313 9.416967 8.840342 2.836814 4.832661 31 C 14.571955 13.089492 12.551242 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167719 33 H 2.153214 3.226270 2.128752 7.333266 14.507223 34 H 5.896961 4.200256 4.475868 4.094452 11.194429 35 H 7.396398 6.845257 6.545865 5.496651 10.953421 36 H 6.014779 4.867762 4.026808 2.570904 9.720133 37 H 10.053734 8.028207 8.068580 3.351863 7.735404 38 H 11.853034 9.956590 9.808054 4.102390 5.634197 39 H 13.955070 12.182291 11.894891 5.848327 3.488704 40 H 12.495278 11.265389 10.552956 4.856234 3.489182 41 H 10.070039 8.785540 8.104085 2.460022 5.650614 42 H 3.932108 3.305348 2.070267 4.945767 12.128558 43 H 4.146491 2.796512 2.086466 5.128382 12.452097 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622724 1.516490 0.000000 15 C 4.628705 4.122186 2.682954 1.561347 0.000000 16 C 5.024221 5.056573 3.890636 2.586331 1.481298 17 C 5.714573 5.736373 4.980065 3.819936 2.453980 18 C 6.258345 5.850931 5.294314 4.365695 2.817815 19 C 5.702989 4.905137 4.481225 3.868199 2.423775 20 C 4.781380 3.851024 3.153333 2.666163 1.471651 21 C 5.471205 4.789088 2.596783 1.469617 1.577445 22 C 6.610296 6.175270 3.881242 2.615900 2.671953 23 C 8.507056 8.406091 6.082305 4.783849 4.869795 24 C 8.797184 8.378072 6.037300 4.829518 4.722860 25 C 10.196040 9.647582 7.316272 6.184645 5.963939 26 C 11.282388 10.877385 8.511673 7.334567 7.169040 27 C 12.574002 12.067736 9.713625 8.584933 8.349714 28 C 12.880819 12.162916 9.875584 8.845532 8.506691 29 C 11.952309 11.086746 8.876166 7.929061 7.529452 30 C 10.587399 9.782283 7.545862 6.557559 6.198219 31 C 14.279611 13.501057 11.237144 10.243270 9.869082 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872349 4.071648 4.444652 34 H 5.138248 5.499744 4.171004 2.766479 2.224052 35 H 7.320259 6.898280 6.326541 5.359596 3.801153 36 H 5.938964 4.878417 2.758573 2.181299 2.210550 37 H 9.279488 9.328302 7.022083 5.721891 5.844137 38 H 11.212668 10.999952 8.625011 7.392706 7.329335 39 H 13.427764 13.012462 10.638053 9.481856 9.281505 40 H 12.381024 11.361409 9.251384 8.409324 7.941509 41 H 9.910307 8.963300 6.817201 5.928382 5.508895 42 H 4.145180 2.665528 1.087004 2.177682 2.912735 43 H 3.901897 3.166352 1.093298 2.117241 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635652 3.735534 4.064911 3.639398 2.650410 22 C 3.088599 4.139921 4.662530 4.592852 3.875155 23 C 4.715961 5.577412 6.323500 6.625963 6.135025 24 C 4.820081 5.568049 6.007114 6.186783 5.769623 25 C 6.076273 6.649518 6.900631 7.103977 6.835691 26 C 7.117902 7.662575 8.026984 8.355926 8.122780 27 C 8.331024 8.774452 9.005146 9.331586 9.188278 28 C 8.636382 8.996450 9.002752 9.223589 9.150623 29 C 7.811327 8.161169 8.023304 8.114837 8.038899 30 C 6.503729 6.954207 6.912199 6.977241 6.801491 31 C 10.003396 10.292254 10.215346 10.439682 10.434616 32 H 5.542349 6.151440 6.821017 6.422994 5.614796 33 H 5.553305 6.154445 6.026937 4.910661 3.901646 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391682 4.383880 3.707712 2.727292 37 H 5.540310 6.346027 7.181651 7.589422 7.141486 38 H 7.142950 7.748359 8.297456 8.704476 8.420754 39 H 9.176996 9.611984 9.914324 10.307674 10.173985 40 H 8.327666 8.601278 8.286418 8.284485 8.271991 41 H 5.986589 6.428048 6.240988 6.155339 5.961819 42 H 4.316294 5.255771 5.275258 4.260728 2.959178 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019856 2.507617 1.401478 27 C 7.286682 5.975991 4.404504 3.778793 2.422221 28 C 7.450118 6.306028 5.208854 4.267803 2.792599 29 C 6.486139 5.516874 4.957499 3.765374 2.422496 30 C 5.124163 4.130345 3.776464 2.486067 1.400826 31 C 8.830693 7.726522 6.622710 5.705708 4.230514 32 H 6.296548 7.324844 9.051772 9.462702 10.891164 33 H 5.004233 6.456263 8.791104 8.601129 9.774767 34 H 2.957806 3.053307 4.256116 4.662603 6.006915 35 H 4.884521 5.290009 6.705993 6.302899 7.011570 36 H 1.085515 2.132785 4.487764 3.915233 4.949047 37 H 4.931283 3.482704 1.080099 2.213589 2.947503 38 H 6.302163 4.846374 2.716965 2.736112 2.163106 39 H 8.232908 6.871317 5.064991 4.654487 3.406367 40 H 6.945988 6.153617 5.901474 4.635259 3.406823 41 H 4.464765 3.730824 4.045256 2.677187 2.147297 42 H 2.751384 4.143460 6.476916 6.202059 7.348235 43 H 3.088170 4.117979 6.093897 6.143287 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912170 13.231746 13.614573 12.742857 11.368128 33 H 11.064284 12.184787 12.158884 11.007427 9.758438 34 H 6.903727 8.188326 8.664671 7.980506 6.655728 35 H 8.074195 8.937270 8.865978 7.917939 6.933986 36 H 6.279587 7.341866 7.314922 6.218884 4.926339 37 H 2.908175 4.245188 5.286792 5.319333 4.321022 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147163 1.083337 42 H 8.626646 9.738865 9.746280 8.644180 7.374236 43 H 8.543034 9.754959 9.981925 9.051294 7.732967 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061735 5.527239 6.130967 0.000000 35 H 9.992809 7.849685 7.017708 4.186073 0.000000 36 H 8.633571 6.862098 4.857739 3.968878 5.133713 37 H 6.629220 9.746046 9.767428 4.952511 7.506894 38 H 4.585856 11.765863 11.286042 6.767936 8.399165 39 H 2.674226 14.043839 13.169389 8.954227 9.822251 40 H 2.674246 13.218547 11.182850 8.615181 8.125747 41 H 4.599750 10.742148 8.866525 6.285835 6.313398 42 H 11.053989 5.194373 2.568139 4.800210 6.249696 43 H 11.343259 4.809712 3.514587 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639104 2.235956 0.000000 39 H 8.346247 4.693895 2.458678 0.000000 40 H 6.533025 6.343159 4.959136 4.302033 0.000000 41 H 4.109017 4.797095 4.296791 4.958086 2.482185 42 H 2.485604 7.481130 8.871619 10.715871 8.898255 43 H 3.242769 6.967337 8.596789 10.638541 9.472973 41 42 43 41 H 0.000000 42 H 6.538649 0.000000 43 H 7.079679 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667642491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000040 0.000021 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1913 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000439 -0.000000084 -0.000001003 2 9 0.000000345 0.000002139 -0.000000043 3 9 0.000000697 0.000001048 0.000001098 4 8 -0.000000376 0.000000564 -0.000000705 5 1 -0.000000245 0.000001219 -0.000001043 6 7 0.000000171 0.000002257 0.000000174 7 7 0.000000076 0.000001703 -0.000000619 8 7 0.000000318 0.000001228 0.000000002 9 7 -0.000000093 -0.000000725 -0.000000144 10 7 -0.000000280 -0.000003521 0.000000779 11 6 0.000000157 0.000002321 -0.000000612 12 6 0.000000297 0.000001679 0.000000327 13 6 0.000000165 0.000000500 -0.000000075 14 6 0.000000249 0.000001119 -0.000000228 15 6 -0.000000057 0.000000547 0.000000361 16 6 0.000000241 0.000001286 -0.000000143 17 6 0.000000133 0.000001689 0.000000160 18 6 0.000000616 0.000001808 0.000000968 19 6 0.000000636 0.000001002 0.000001243 20 6 0.000000491 0.000001441 0.000000754 21 6 0.000000001 0.000000144 -0.000000017 22 6 -0.000000170 -0.000000231 -0.000000305 23 6 -0.000000470 -0.000000794 -0.000001084 24 6 -0.000000366 -0.000001095 -0.000000435 25 6 -0.000000228 -0.000001657 -0.000000331 26 6 -0.000000635 -0.000001821 -0.000000281 27 6 -0.000000445 -0.000002486 -0.000000557 28 6 -0.000000295 -0.000002281 0.000000523 29 6 -0.000000076 -0.000002467 0.000000754 30 6 -0.000000001 -0.000001452 0.000000593 31 6 -0.000000050 -0.000003329 0.000000036 32 1 0.000000016 0.000002703 -0.000000764 33 1 0.000000560 0.000001340 0.000000800 34 1 -0.000000095 0.000001284 -0.000000588 35 1 0.000000667 0.000001616 0.000001178 36 1 0.000000193 -0.000000194 0.000000430 37 1 -0.000000615 -0.000000893 -0.000001543 38 1 -0.000000738 -0.000001648 -0.000001068 39 1 -0.000000658 -0.000002625 -0.000000725 40 1 0.000000155 -0.000002457 0.000001144 41 1 0.000000073 -0.000001573 0.000000824 42 1 0.000000276 0.000000388 0.000000475 43 1 -0.000000201 0.000000308 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000110 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 81 DE= 2.82D-11 DEPred=-8.89D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00003 0.00146 0.00184 0.00287 0.00575 Eigenvalues --- 0.01006 0.01182 0.01517 0.01549 0.01685 Eigenvalues --- 0.01802 0.01844 0.01936 0.01999 0.02074 Eigenvalues --- 0.02099 0.02120 0.02148 0.02166 0.02182 Eigenvalues --- 0.02206 0.02210 0.02217 0.02306 0.02349 Eigenvalues --- 0.02426 0.02508 0.02558 0.02571 0.02779 Eigenvalues --- 0.03205 0.03347 0.04137 0.05234 0.05471 Eigenvalues --- 0.05852 0.05987 0.06711 0.06819 0.07471 Eigenvalues --- 0.08378 0.08444 0.09163 0.09659 0.12217 Eigenvalues --- 0.13137 0.14505 0.15452 0.15651 0.15875 Eigenvalues --- 0.15980 0.16002 0.16017 0.16083 0.16181 Eigenvalues --- 0.16654 0.16788 0.17935 0.19347 0.20362 Eigenvalues --- 0.21934 0.22192 0.22657 0.22922 0.23794 Eigenvalues --- 0.23968 0.24137 0.24375 0.24778 0.24894 Eigenvalues --- 0.25133 0.26011 0.27010 0.28473 0.28801 Eigenvalues --- 0.29773 0.30684 0.31108 0.32605 0.32799 Eigenvalues --- 0.33118 0.33505 0.34378 0.34612 0.35004 Eigenvalues --- 0.35047 0.35256 0.35363 0.35387 0.35444 Eigenvalues --- 0.35493 0.35564 0.35665 0.35955 0.36016 Eigenvalues --- 0.36338 0.37449 0.38246 0.39853 0.42408 Eigenvalues --- 0.42821 0.43371 0.45536 0.45845 0.46452 Eigenvalues --- 0.46851 0.47660 0.48751 0.49472 0.50206 Eigenvalues --- 0.51123 0.51601 0.51841 0.52518 0.53728 Eigenvalues --- 0.55083 0.56570 0.57186 0.58559 0.61269 Eigenvalues --- 0.64657 0.68713 1.29716 Eigenvalue 1 is 3.21D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49948 0.49729 0.47245 0.47025 0.06579 D24 D83 D23 D90 D92 1 0.06490 0.06376 0.06124 0.05978 0.05760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.70126782D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17758 0.82242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00001 0.00001 2.10874 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 0.00000 0.00001 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64377 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00001 2.86325 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00001 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13440 D18 -3.13682 0.00000 0.00000 0.00001 0.00002 -3.13680 D19 0.00037 0.00000 0.00001 0.00002 0.00002 0.00039 D20 -0.82764 0.00000 -0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00001 -0.00002 -0.00003 2.30568 D24 0.15229 -0.00000 -0.00001 -0.00002 -0.00003 0.15226 D25 -1.92464 -0.00000 -0.00001 -0.00002 -0.00003 -1.92467 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 0.00000 0.00000 0.00001 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 -0.00000 0.00000 0.00000 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00001 1.61643 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00001 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00001 -0.00001 -0.06959 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 -0.00001 -0.00001 -2.39754 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 0.00000 -2.86869 D48 0.28796 0.00000 0.00000 0.00000 0.00001 0.28797 D49 -0.27983 -0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 0.00000 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00001 0.05978 D54 3.06512 0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00001 -2.48636 D56 0.51898 0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00001 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00001 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11253 0.00000 0.00002 0.00005 0.00007 -0.11246 D76 3.01608 0.00000 0.00002 0.00005 0.00007 3.01615 D77 1.20739 0.00000 0.00002 0.00005 0.00006 1.20745 D78 -1.94718 0.00000 0.00002 0.00005 0.00007 -1.94711 D79 -2.72965 0.00000 0.00002 0.00004 0.00006 -2.72960 D80 0.39896 0.00000 0.00002 0.00004 0.00006 0.39902 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00001 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11799 -0.00000 -0.00002 -0.00000 -0.00002 -3.11801 D86 0.02460 -0.00000 -0.00002 0.00000 -0.00001 0.02458 D87 0.02619 -0.00000 -0.00002 0.00000 -0.00001 0.02617 D88 -3.11441 0.00000 -0.00002 0.00001 -0.00001 -3.11442 D89 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 -0.00000 0.00000 0.00000 0.00428 D91 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00117 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.022766D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662950 5.297801 7.303323 2 9 0 -1.115633 7.886457 3.839977 3 9 0 3.871935 9.625114 3.880136 4 8 0 3.127787 5.625965 4.908650 5 1 0 3.270887 5.387737 3.971030 6 7 0 5.251942 7.466623 0.949443 7 7 0 4.356739 6.058991 2.460631 8 7 0 4.951632 7.099751 3.082266 9 7 0 2.052723 7.546113 8.478884 10 7 0 -0.381949 9.414972 15.449718 11 6 0 4.559733 6.325064 1.182910 12 6 0 5.476981 7.928105 2.168012 13 6 0 4.940490 7.187548 4.534531 14 6 0 3.542895 6.931866 5.064718 15 6 0 2.414189 8.001712 4.925942 16 6 0 1.062424 7.494081 4.595362 17 6 0 0.109833 8.335961 4.151195 18 6 0 0.327211 9.769195 4.247261 19 6 0 1.611850 10.168347 4.193391 20 6 0 2.643372 9.340764 4.360105 21 6 0 3.073943 7.582620 6.296130 22 6 0 2.299815 6.919774 7.366356 23 6 0 1.022869 5.519389 8.877799 24 6 0 1.327115 6.766011 9.352734 25 6 0 0.954282 7.320366 10.668113 26 6 0 0.241178 6.558288 11.603454 27 6 0 -0.105415 7.092056 12.834233 28 6 0 0.262280 8.406745 13.145921 29 6 0 0.975459 9.178456 12.222315 30 6 0 1.316515 8.633897 10.993290 31 6 0 -0.094669 8.965162 14.421991 32 1 0 4.195595 5.673699 0.401695 33 1 0 5.998572 8.836127 2.433804 34 1 0 0.841145 6.442123 4.726903 35 1 0 -0.509842 10.399865 4.541654 36 1 0 3.695359 8.382403 6.686682 37 1 0 0.469901 4.725142 9.357395 38 1 0 -0.047345 5.538224 11.375039 39 1 0 -0.657052 6.498809 13.554631 40 1 0 1.257147 10.195712 12.470086 41 1 0 1.868259 9.222230 10.270061 42 1 0 5.320323 8.165697 4.818306 43 1 0 5.591573 6.411036 4.944922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139692 0.000000 3 F 5.943355 5.282080 0.000000 4 O 2.826288 4.925292 4.195806 0.000000 5 H 3.701044 5.049983 4.280758 0.977937 0.000000 6 N 7.612914 7.005531 3.892617 4.855448 4.168493 7 N 5.593530 5.932038 3.868755 2.773198 1.977615 8 N 5.646218 6.164797 2.860035 2.972227 2.558475 9 N 2.566860 5.627945 5.364723 4.193961 5.144245 10 N 9.353954 11.732891 12.328622 11.738354 12.701265 11 C 6.848802 6.458153 4.317225 4.052202 3.211436 12 C 6.916412 6.801453 2.896098 4.281315 3.817223 13 C 4.688243 6.135756 2.740762 2.421652 2.518815 14 C 3.348987 4.910510 2.960589 1.379148 1.911669 15 C 3.677967 3.694894 2.419539 2.480664 2.911813 16 C 3.537984 2.338481 3.598083 2.802452 3.115090 17 C 4.645266 1.341892 3.986076 4.126241 4.326286 18 C 5.578268 2.406736 3.566596 5.044504 5.285708 19 C 5.778971 3.573665 2.345466 4.841786 5.065183 20 C 5.096009 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865958 3.262760 2.399270 3.203496 22 C 1.743664 5.003510 4.684460 2.898241 3.849462 23 C 1.713995 5.962873 7.067588 4.494017 5.398824 24 C 2.543326 6.132936 6.678316 4.928693 5.885629 25 C 3.989335 7.157405 7.739587 6.384869 7.345247 26 C 4.701211 7.992280 9.068487 7.349976 8.294771 27 C 6.077617 9.085607 10.119859 8.684348 9.636415 28 C 6.764862 9.421780 10.018423 9.154044 10.116559 29 C 6.303063 8.735303 8.842004 8.410851 9.366016 30 C 4.986523 7.592358 7.622969 7.025042 7.979302 31 C 8.198426 10.685738 11.282739 10.584807 11.547620 32 H 7.361254 6.702777 5.274276 4.631968 3.698244 33 H 7.418193 7.313762 2.690161 4.967032 4.657760 34 H 2.936457 2.588767 4.475951 2.434724 2.754400 35 H 6.195070 2.678908 4.498646 6.013082 6.304042 36 H 3.745091 5.612070 3.074445 3.328887 4.064845 37 H 2.443464 6.553605 8.098391 5.259960 6.107167 38 H 4.422870 7.964458 9.393455 7.204399 8.114966 39 H 6.775225 9.823969 11.130201 9.478389 10.416746 40 H 7.130894 9.243458 8.997218 9.030903 9.970242 41 H 4.923904 7.213451 6.708814 6.577558 7.506564 42 H 5.270343 6.515875 2.260064 3.356429 3.554593 43 H 4.715446 6.955888 3.797529 2.586096 2.716835 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181308 6.613576 6.142182 0.000000 10 N 15.677844 14.227936 13.666061 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810717 15.411346 12 C 1.322316 2.198671 1.340903 7.190172 14.592518 13 C 3.609397 2.432173 1.454960 4.901600 12.346298 14 C 4.488017 2.864528 2.437794 3.775505 11.376223 15 C 4.914439 3.691263 3.263631 3.600226 10.980235 16 C 5.553877 4.179602 4.191765 4.008134 11.117243 17 C 6.119498 5.106742 5.110170 4.809113 11.360579 18 C 6.358492 5.761489 5.465200 5.081940 11.230469 19 C 5.574297 5.236762 4.669585 5.043404 11.456340 20 C 4.685047 4.160969 3.461658 4.531443 11.495112 21 C 5.774444 4.321812 3.753372 2.410112 9.954340 22 C 7.084552 5.388694 5.041622 1.300413 8.874605 23 C 9.194325 7.251614 7.177808 2.308104 7.767832 24 C 9.301098 7.561718 7.250329 1.377926 6.863754 25 C 10.627504 8.973881 8.577445 2.459728 5.388565 26 C 11.808505 10.038842 9.751523 3.744387 4.831427 27 C 13.041849 11.339738 10.985201 4.881884 3.509013 28 C 13.211156 11.681266 11.179241 5.072239 2.595965 29 C 12.177698 10.791413 10.181919 4.223544 3.509220 30 C 10.850299 9.416973 8.840361 2.836814 4.832661 31 C 14.571940 13.089499 12.551266 6.476536 1.158051 32 H 2.151853 2.100866 3.129006 8.563808 16.167685 33 H 2.153213 3.226270 2.128753 7.333270 14.507245 34 H 5.896943 4.200260 4.475869 4.094396 11.194309 35 H 7.396354 6.845250 6.545858 5.496582 10.953184 36 H 6.014775 4.867768 4.026814 2.570919 9.720157 37 H 10.053721 8.028201 8.068577 3.351863 7.735409 38 H 11.853026 9.956597 9.808070 4.102393 5.634195 39 H 13.955058 12.182298 11.894911 5.848328 3.488702 40 H 12.495261 11.265395 10.552979 4.856234 3.489183 41 H 10.070025 8.785546 8.104105 2.460023 5.650613 42 H 3.932110 3.305349 2.070268 4.945799 12.128624 43 H 4.146501 2.796507 2.086467 5.128425 12.452203 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537058 0.000000 14 C 4.058399 3.622718 1.516491 0.000000 15 C 4.628693 4.122171 2.682958 1.561347 0.000000 16 C 5.024202 5.056553 3.890638 2.586333 1.481297 17 C 5.714546 5.736344 4.980066 3.819937 2.453979 18 C 6.258317 5.850900 5.294315 4.365695 2.817815 19 C 5.702967 4.905108 4.481226 3.868197 2.423775 20 C 4.781366 3.851003 3.153335 2.666160 1.471651 21 C 5.471201 4.789082 2.596788 1.469616 1.577444 22 C 6.610289 6.175265 3.881250 2.615900 2.671946 23 C 8.507046 8.406085 6.082309 4.783849 4.869792 24 C 8.797175 8.378072 6.037321 4.829521 4.722836 25 C 10.196028 9.647585 7.316306 6.184650 5.963900 26 C 11.282378 10.877389 8.511708 7.334573 7.169004 27 C 12.573990 12.067742 9.713667 8.584940 8.349668 28 C 12.880805 12.162923 9.875633 8.845538 8.506634 29 C 11.952294 11.086753 8.876216 7.929066 7.529392 30 C 10.587386 9.782288 7.545906 6.557564 6.198166 31 C 14.279596 13.501066 11.237197 10.243277 9.869020 32 H 1.080357 3.137543 4.463961 4.873683 5.390905 33 H 3.152845 1.080373 2.872352 4.071642 4.444638 34 H 5.138238 5.499731 4.171007 2.766482 2.224051 35 H 7.320229 6.898248 6.326544 5.359597 3.801154 36 H 5.938964 4.878416 2.758583 2.181299 2.210549 37 H 9.279477 9.328293 7.022081 5.721888 5.844138 38 H 11.212662 10.999958 8.625040 7.392714 7.329310 39 H 13.427752 13.012469 10.638094 9.481863 9.281461 40 H 12.381007 11.361416 9.251438 8.409329 7.941442 41 H 9.910294 8.963305 6.817246 5.928387 5.508840 42 H 4.145182 2.665530 1.087004 2.177684 2.912746 43 H 3.901899 3.166364 1.093298 2.117238 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639397 2.650407 22 C 3.088588 4.139912 4.662523 4.592846 3.875148 23 C 4.715956 5.577410 6.323502 6.625963 6.135022 24 C 4.820035 5.567991 6.007061 6.186743 5.769596 25 C 6.076198 6.649417 6.900531 7.103902 6.835642 26 C 7.117830 7.662476 8.026886 8.355854 8.122734 27 C 8.330934 8.774325 9.005017 9.331491 9.188219 28 C 8.636275 8.996296 9.002590 9.223469 9.150550 29 C 7.811216 8.161010 8.023134 8.114709 8.038820 30 C 6.503632 6.954072 6.912057 6.977134 6.801424 31 C 10.003278 10.292083 10.215164 10.439546 10.434534 32 H 5.542328 6.151410 6.820987 6.422971 5.614782 33 H 5.553286 6.154418 6.026905 4.910630 3.901624 34 H 1.082997 2.110184 3.400528 3.842312 3.432882 35 H 3.304312 2.190012 1.088609 2.162514 3.331278 36 H 3.477799 4.391680 4.383878 3.707709 2.727287 37 H 5.540313 6.346037 7.181664 7.589431 7.141488 38 H 7.142898 7.748288 8.297387 8.704426 8.420723 39 H 9.176909 9.611860 9.914199 10.307582 10.173929 40 H 8.327545 8.601102 8.286226 8.284337 8.271901 41 H 5.986491 6.427913 6.240843 6.155226 5.961748 42 H 4.316304 5.255781 5.275269 4.260739 2.959189 43 H 4.669944 5.863857 6.283110 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614013 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019859 2.507618 1.401478 27 C 7.286684 5.975993 4.404507 3.778794 2.422221 28 C 7.450119 6.306029 5.208857 4.267804 2.792600 29 C 6.486139 5.516874 4.957501 3.765375 2.422497 30 C 5.124164 4.130345 3.776466 2.486069 1.400827 31 C 8.830694 7.726523 6.622712 5.705708 4.230514 32 H 6.296542 7.324834 9.051759 9.462686 10.891142 33 H 5.004228 6.456260 8.791101 8.601133 9.774777 34 H 2.957803 3.053290 4.256102 4.662551 6.006837 35 H 4.884524 5.290005 6.705998 6.302840 7.011453 36 H 1.085515 2.132789 4.487767 3.915245 4.949064 37 H 4.931284 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716969 2.736114 2.163107 39 H 8.232910 6.871319 5.064994 4.654488 3.406367 40 H 6.945987 6.153616 5.901476 4.635260 3.406823 41 H 4.464765 3.730824 4.045258 2.677189 2.147297 42 H 2.751393 4.143471 6.476924 6.202086 7.348275 43 H 3.088176 4.117989 6.093899 6.143323 7.422013 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722521 32 H 11.912150 13.231720 13.614544 12.742828 11.368103 33 H 11.064295 12.184801 12.158902 11.007444 9.758451 34 H 6.903652 8.188235 8.664566 7.980399 6.655634 35 H 8.074080 8.937115 8.865783 7.917734 6.933818 36 H 6.279603 7.341885 7.314944 6.218907 4.926361 37 H 2.908181 4.245194 5.286798 5.319338 4.321026 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409085 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626686 9.738913 9.746337 8.644239 7.374288 43 H 8.543094 9.755034 9.982015 9.051385 7.733046 31 32 33 34 35 31 C 0.000000 32 H 15.026936 0.000000 33 H 13.448453 4.169070 0.000000 34 H 10.061621 5.527227 6.130956 0.000000 35 H 9.992587 7.849652 7.017676 4.186072 0.000000 36 H 8.633594 6.862097 4.857739 3.968874 5.133714 37 H 6.629226 9.746031 9.767422 4.952505 7.506913 38 H 4.585855 11.765848 11.286052 6.767878 8.399084 39 H 2.674226 14.043814 13.169404 8.954139 9.822101 40 H 2.674246 13.218515 11.182869 8.615067 8.125513 41 H 4.599749 10.742124 8.866538 6.285743 6.313227 42 H 11.054051 5.194374 2.568141 4.800219 6.249709 43 H 11.343357 4.809712 3.514602 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639118 2.235963 0.000000 39 H 8.346265 4.693901 2.458676 0.000000 40 H 6.533050 6.343164 4.959136 4.302033 0.000000 41 H 4.109041 4.797099 4.296792 4.958086 2.482183 42 H 2.485618 7.481133 8.871653 10.715918 8.898320 43 H 3.242783 6.967330 8.596837 10.638614 9.473073 41 42 43 41 H 0.000000 42 H 6.538704 0.000000 43 H 7.079759 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276444 0.0637332 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3693955160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000083 -0.000036 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1215 350. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000393 -0.000000188 -0.000001278 2 9 0.000000129 0.000001927 -0.000000085 3 9 0.000000457 0.000001085 0.000001063 4 8 -0.000000104 0.000001050 -0.000001023 5 1 -0.000000204 0.000001115 -0.000000971 6 7 0.000000531 0.000002231 -0.000000013 7 7 -0.000000012 0.000001775 -0.000000472 8 7 -0.000000217 0.000001353 -0.000000369 9 7 -0.000000192 -0.000000706 0.000000173 10 7 -0.000000142 -0.000003645 0.000000583 11 6 -0.000000091 0.000002095 -0.000000182 12 6 0.000000588 0.000001510 0.000000862 13 6 -0.000000047 0.000000711 0.000000090 14 6 -0.000000259 -0.000000018 -0.000000487 15 6 0.000000665 0.000001197 0.000000234 16 6 -0.000000051 0.000001269 -0.000000026 17 6 0.000000501 0.000001881 0.000000221 18 6 0.000000579 0.000001266 0.000000915 19 6 0.000000553 0.000001618 0.000000998 20 6 0.000000601 0.000001199 0.000000884 21 6 -0.000000120 0.000000013 0.000000205 22 6 -0.000000146 -0.000000238 -0.000000284 23 6 -0.000000502 -0.000000550 -0.000000991 24 6 -0.000000249 -0.000000948 -0.000000554 25 6 -0.000000302 -0.000001363 0.000000013 26 6 -0.000000346 -0.000001913 -0.000000993 27 6 -0.000000421 -0.000001838 -0.000000035 28 6 -0.000000282 -0.000003086 -0.000000004 29 6 -0.000000143 -0.000002225 0.000000862 30 6 -0.000000139 -0.000002242 0.000000238 31 6 -0.000000270 -0.000002924 0.000000835 32 1 0.000000094 0.000002707 -0.000000869 33 1 0.000000436 0.000001532 0.000000821 34 1 -0.000000064 0.000001246 -0.000000664 35 1 0.000000759 0.000001691 0.000001207 36 1 0.000000204 -0.000000114 0.000000498 37 1 -0.000000793 -0.000000752 -0.000001381 38 1 -0.000000607 -0.000001781 -0.000001205 39 1 -0.000000608 -0.000002613 -0.000000723 40 1 0.000000153 -0.000002504 0.000001191 41 1 0.000000184 -0.000001491 0.000000634 42 1 0.000000169 0.000000432 0.000000451 43 1 0.000000102 0.000000238 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 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 0.000000416 RMS 0.000000108 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 82 DE= -2.96D-11 DEPred=-1.02D-10 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00004 0.00057 0.00176 0.00301 0.00746 Eigenvalues --- 0.00987 0.01206 0.01539 0.01553 0.01751 Eigenvalues --- 0.01804 0.01856 0.01962 0.02013 0.02074 Eigenvalues --- 0.02098 0.02121 0.02147 0.02167 0.02173 Eigenvalues --- 0.02185 0.02207 0.02218 0.02305 0.02350 Eigenvalues --- 0.02447 0.02510 0.02573 0.02608 0.02846 Eigenvalues --- 0.03199 0.03334 0.04101 0.05326 0.05531 Eigenvalues --- 0.05856 0.05974 0.06737 0.06821 0.07500 Eigenvalues --- 0.08429 0.08531 0.09191 0.10162 0.12135 Eigenvalues --- 0.13076 0.14780 0.15575 0.15615 0.15966 Eigenvalues --- 0.15984 0.16004 0.16019 0.16087 0.16222 Eigenvalues --- 0.16715 0.16878 0.17939 0.19514 0.20460 Eigenvalues --- 0.21956 0.22176 0.22710 0.22908 0.23822 Eigenvalues --- 0.23881 0.24128 0.24466 0.24743 0.24959 Eigenvalues --- 0.25308 0.26041 0.27088 0.28485 0.29142 Eigenvalues --- 0.29964 0.30406 0.31250 0.32472 0.32795 Eigenvalues --- 0.32960 0.33469 0.34349 0.34611 0.35005 Eigenvalues --- 0.35054 0.35264 0.35361 0.35381 0.35443 Eigenvalues --- 0.35487 0.35564 0.35664 0.35959 0.36018 Eigenvalues --- 0.36290 0.37498 0.38624 0.40042 0.42389 Eigenvalues --- 0.42804 0.43455 0.45804 0.45855 0.46731 Eigenvalues --- 0.46856 0.47729 0.48645 0.49450 0.50730 Eigenvalues --- 0.51228 0.51667 0.52057 0.52551 0.53838 Eigenvalues --- 0.55178 0.56506 0.57434 0.58591 0.61114 Eigenvalues --- 0.64684 0.68807 1.29866 Eigenvalue 1 is 4.36D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50756 0.50376 0.47633 0.47253 0.06210 D83 D92 D4 D99 D53 1 0.05859 0.05831 -0.04886 -0.04447 0.03785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.47304634D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.03019 -0.03019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94779 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00878 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13808 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89812 D6 1.64377 -0.00000 -0.00000 -0.00000 -0.00000 1.64377 D7 2.86325 0.00000 -0.00000 -0.00000 -0.00000 2.86325 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 -0.00000 0.00001 0.00001 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13680 -0.00000 0.00000 -0.00001 -0.00001 -3.13681 D19 0.00039 -0.00000 0.00000 -0.00001 -0.00001 0.00038 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 -0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 -0.00000 0.00001 0.00001 2.30569 D24 0.15226 0.00000 -0.00000 0.00001 0.00001 0.15227 D25 -1.92467 0.00000 -0.00000 0.00001 0.00001 -1.92465 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 0.00000 -0.00001 -0.00001 -3.13970 D30 1.20838 -0.00000 0.00000 -0.00000 -0.00000 1.20838 D31 -1.29079 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 0.00000 -0.00001 -0.00000 0.81833 D35 -0.48576 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86349 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00000 2.92052 D38 1.61643 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06959 0.00000 -0.00000 0.00001 0.00000 -0.06959 D43 0.07448 0.00000 -0.00000 0.00001 0.00001 0.07448 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66976 D45 -2.39754 0.00000 -0.00000 0.00001 0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28797 -0.00000 0.00000 -0.00000 0.00000 0.28797 D49 -0.27982 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87683 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00001 2.30128 D52 -0.82525 0.00000 0.00000 0.00000 0.00000 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83434 0.00000 -0.00000 0.00000 0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11246 -0.00000 0.00000 -0.00006 -0.00006 -0.11253 D76 3.01615 -0.00000 0.00000 -0.00006 -0.00006 3.01609 D77 1.20745 -0.00000 0.00000 -0.00006 -0.00006 1.20740 D78 -1.94711 -0.00000 0.00000 -0.00006 -0.00006 -1.94717 D79 -2.72960 -0.00000 0.00000 -0.00005 -0.00005 -2.72965 D80 0.39902 -0.00000 0.00000 -0.00005 -0.00005 0.39897 D81 0.00697 0.00000 -0.00000 0.00001 0.00001 0.00697 D82 -3.13711 0.00000 -0.00000 0.00001 0.00001 -3.13710 D83 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00082 D85 -3.11801 0.00000 -0.00000 0.00000 0.00000 -3.11801 D86 0.02458 0.00000 -0.00000 -0.00001 -0.00001 0.02458 D87 0.02617 0.00000 -0.00000 -0.00001 -0.00001 0.02617 D88 -3.11442 -0.00000 -0.00000 -0.00001 -0.00001 -3.11443 D89 -3.13901 -0.00000 0.00000 -0.00001 -0.00001 -3.13902 D90 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13830 D93 3.13945 0.00000 -0.00000 0.00001 0.00001 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000074 0.000004 NO Predicted change in Energy=-3.852476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662837 5.297851 7.303289 2 9 0 -1.115637 7.886394 3.839848 3 9 0 3.871902 9.625123 3.880118 4 8 0 3.127781 5.625976 4.908663 5 1 0 3.270906 5.387739 3.971050 6 7 0 5.252027 7.466608 0.949488 7 7 0 4.356788 6.058991 2.460669 8 7 0 4.951653 7.099764 3.082307 9 7 0 2.052681 7.546135 8.478880 10 7 0 -0.381783 9.414912 15.449808 11 6 0 4.559820 6.325047 1.182951 12 6 0 5.477024 7.928109 2.168058 13 6 0 4.940473 7.187579 4.534571 14 6 0 3.542868 6.931884 5.064725 15 6 0 2.414152 8.001715 4.925909 16 6 0 1.062402 7.494061 4.595300 17 6 0 0.109812 8.335921 4.151094 18 6 0 0.327168 9.769159 4.247146 19 6 0 1.611802 10.168329 4.193305 20 6 0 2.643331 9.340763 4.360059 21 6 0 3.073880 7.582648 6.296118 22 6 0 2.299745 6.919805 7.366340 23 6 0 1.022775 5.519432 8.877773 24 6 0 1.327062 6.766038 9.352725 25 6 0 0.954268 7.320378 10.668123 26 6 0 0.241155 6.558302 11.603457 27 6 0 -0.105393 7.092052 12.834257 28 6 0 0.262356 8.406719 13.145971 29 6 0 0.975545 9.178428 12.222370 30 6 0 1.316556 8.633886 10.993324 31 6 0 -0.094544 8.965117 14.422063 32 1 0 4.195712 5.673668 0.401733 33 1 0 5.998598 8.836140 2.433853 34 1 0 0.841135 6.442101 4.726845 35 1 0 -0.509903 10.399821 4.541506 36 1 0 3.695279 8.382443 6.686673 37 1 0 0.469789 4.725195 9.357364 38 1 0 -0.047408 5.538253 11.375022 39 1 0 -0.657037 6.498807 13.554652 40 1 0 1.257276 10.195666 12.470161 41 1 0 1.868308 9.222216 10.270099 42 1 0 5.320282 8.165739 4.818342 43 1 0 5.591558 6.411084 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826298 4.925288 4.195807 0.000000 5 H 3.701052 5.049976 4.280758 0.977937 0.000000 6 N 7.612922 7.005537 3.892624 4.855452 4.168498 7 N 5.593539 5.932030 3.868753 2.773199 1.977617 8 N 5.646228 6.164792 2.860035 2.972227 2.558477 9 N 2.566861 5.628023 5.364734 4.193960 5.144247 10 N 9.353953 11.733120 12.328656 11.738348 12.701266 11 C 6.848809 6.458152 4.317227 4.052205 3.211439 12 C 6.916421 6.801456 2.896105 4.281317 3.817227 13 C 4.688259 6.135752 2.740761 2.421652 2.518816 14 C 3.348993 4.910508 2.960589 1.379148 1.911668 15 C 3.677947 3.694894 2.419539 2.480665 2.911813 16 C 3.537947 2.338481 3.598082 2.802450 3.115087 17 C 4.645222 1.341892 3.986074 4.126239 4.326280 18 C 5.578228 2.406737 3.566595 5.044503 5.285704 19 C 5.778941 3.573665 2.345466 4.841786 5.065181 20 C 5.095989 4.063945 1.349293 3.786198 4.021390 21 C 2.868055 4.865962 3.262759 2.399271 3.203496 22 C 1.743664 5.003527 4.684460 2.898244 3.849465 23 C 1.713995 5.962886 7.067586 4.494023 5.398831 24 C 2.543326 6.133009 6.678324 4.928694 5.885633 25 C 3.989334 7.157529 7.739602 6.384867 7.345249 26 C 4.701209 7.992393 9.068500 7.349974 8.294773 27 C 6.077615 9.085757 10.119878 8.684345 9.636417 28 C 6.764861 9.421971 10.018451 9.154039 10.116560 29 C 6.303063 8.735506 8.842035 8.410846 9.366017 30 C 4.986522 7.592532 7.622994 7.025038 7.979304 31 C 8.198425 10.685952 11.282770 10.584801 11.547622 32 H 7.361261 6.702777 5.274278 4.631972 3.698248 33 H 7.418202 7.313766 2.690169 4.967033 4.657762 34 H 2.936421 2.588765 4.475949 2.434722 2.754395 35 H 6.195027 2.678909 4.498645 6.013081 6.304039 36 H 3.745097 5.612076 3.074443 3.328886 4.064844 37 H 2.443465 6.553606 8.098388 5.259969 6.107176 38 H 4.422866 7.964530 9.393460 7.204396 8.114966 39 H 6.775223 9.824110 11.130218 9.478387 10.416748 40 H 7.130893 9.243688 8.997257 9.030897 9.970244 41 H 4.923903 7.213632 6.708843 6.577553 7.506565 42 H 5.270356 6.515869 2.260060 3.356428 3.554593 43 H 4.715477 6.955886 3.797527 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613575 6.142173 0.000000 10 N 15.677850 14.227930 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190168 14.592502 13 C 3.609397 2.432173 1.454960 4.901579 12.346247 14 C 4.488021 2.864527 2.437794 3.775502 11.376215 15 C 4.914448 3.691263 3.263632 3.600252 10.980293 16 C 5.553886 4.179600 4.191764 4.008186 11.117360 17 C 6.119506 5.106736 5.110167 4.809182 11.360758 18 C 6.358500 5.761484 5.465197 5.082008 11.230661 19 C 5.574305 5.236758 4.669583 5.043453 11.456478 20 C 4.685055 4.160967 3.461657 4.531472 11.495188 21 C 5.774447 4.321811 3.753370 2.410111 9.954338 22 C 7.084558 5.388695 5.041621 1.300413 8.874604 23 C 9.194334 7.251620 7.177811 2.308104 7.767830 24 C 9.301105 7.561719 7.250323 1.377926 6.863753 25 C 10.627510 8.973880 8.577433 2.459728 5.388564 26 C 11.808511 10.038841 9.751512 3.744386 4.831427 27 C 13.041855 11.339736 10.985186 4.881883 3.509013 28 C 13.211163 11.681262 11.179220 5.072238 2.595965 29 C 12.177704 10.791408 10.181897 4.223543 3.509220 30 C 10.850305 9.416969 8.840342 2.836813 4.832661 31 C 14.571947 13.089494 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167713 33 H 2.153213 3.226270 2.128752 7.333261 14.507216 34 H 5.896949 4.200256 4.475867 4.094447 11.194421 35 H 7.396361 6.845245 6.545856 5.496660 10.953426 36 H 6.014774 4.867764 4.026809 2.570904 9.720133 37 H 10.053732 8.028211 8.068583 3.351863 7.735405 38 H 11.853031 9.956596 9.808061 4.102390 5.634196 39 H 13.955065 12.182296 11.894897 5.848327 3.488703 40 H 12.495267 11.265389 10.552954 4.856234 3.489182 41 H 10.070029 8.785540 8.104083 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128563 43 H 4.146497 2.796510 2.086466 5.128391 12.452110 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628698 4.122178 2.682957 1.561348 0.000000 16 C 5.024207 5.056559 3.890636 2.586332 1.481298 17 C 5.714548 5.736350 4.980062 3.819936 2.453979 18 C 6.258318 5.850906 5.294313 4.365695 2.817815 19 C 5.702969 4.905115 4.481225 3.868198 2.423776 20 C 4.781369 3.851010 3.153333 2.666161 1.471651 21 C 5.471203 4.789084 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881245 2.615900 2.671951 23 C 8.507056 8.406090 6.082309 4.783851 4.869793 24 C 8.797182 8.378069 6.037305 4.829519 4.722855 25 C 10.196037 9.647578 7.316278 6.184646 5.963933 26 C 11.282386 10.877383 8.511682 7.334569 7.169031 27 C 12.573999 12.067733 9.713634 8.584934 8.349704 28 C 12.880816 12.162911 9.875590 8.845532 8.506684 29 C 11.952304 11.086740 8.876169 7.929059 7.529447 30 C 10.587395 9.782277 7.545864 6.557558 6.198216 31 C 14.279607 13.501052 11.237150 10.243270 9.869075 32 H 1.080357 3.137542 4.463961 4.873685 5.390912 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138240 5.499735 4.171004 2.766480 2.224052 35 H 7.320230 6.898254 6.326542 5.359599 3.801155 36 H 5.938962 4.878413 2.758577 2.181299 2.210550 37 H 9.279489 9.328300 7.022085 5.721892 5.844136 38 H 11.212668 10.999953 8.625022 7.392709 7.329324 39 H 13.427762 13.012461 10.638063 9.481858 9.281494 40 H 12.381018 11.361400 9.251384 8.409321 7.941506 41 H 9.910302 8.963292 6.817200 5.928380 5.508895 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901899 3.166358 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735538 4.064917 3.639401 2.650408 22 C 3.088600 4.139927 4.662537 4.592855 3.875153 23 C 4.715963 5.577419 6.323508 6.625966 6.135023 24 C 4.820079 5.568051 6.007118 6.186782 5.769618 25 C 6.076268 6.649518 6.900632 7.103973 6.835682 26 C 7.117890 7.662565 8.026975 8.355915 8.122768 27 C 8.331013 8.774443 9.005137 9.331575 9.188265 28 C 8.636376 8.996449 9.002751 9.223583 9.150613 29 C 7.811327 8.161176 8.023313 8.114838 8.038892 30 C 6.503730 6.954216 6.912211 6.977244 6.801486 31 C 10.003390 10.292252 10.215345 10.439675 10.434605 32 H 5.542333 6.151412 6.820988 6.422973 5.614785 33 H 5.553292 6.154424 6.026913 4.910639 3.901631 34 H 1.082997 2.110183 3.400528 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383885 3.707714 2.727288 37 H 5.540313 6.346036 7.181661 7.589427 7.141485 38 H 7.142934 7.748342 8.297439 8.704461 8.420740 39 H 9.176982 9.611969 9.914310 10.307659 10.173971 40 H 8.327670 8.601291 8.286434 8.284490 8.271986 41 H 5.986597 6.428067 6.241011 6.155350 5.961818 42 H 4.316299 5.255775 5.275264 4.260734 2.959184 43 H 4.669944 5.863856 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102579 4.724578 3.019856 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208855 4.267803 2.792600 29 C 6.486138 5.516874 4.957499 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622710 5.705707 4.230513 32 H 6.296545 7.324841 9.051772 9.462700 10.891160 33 H 5.004228 6.456259 8.791102 8.601126 9.774763 34 H 2.957806 3.053306 4.256115 4.662598 6.006908 35 H 4.884530 5.290021 6.706006 6.302908 7.011576 36 H 1.085515 2.132786 4.487765 3.915234 4.949048 37 H 4.931284 3.482704 1.080099 2.213590 2.947504 38 H 6.302163 4.846374 2.716965 2.736112 2.163106 39 H 8.232908 6.871317 5.064991 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202064 7.348241 43 H 3.088174 4.117983 6.093901 6.143295 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231741 13.614568 12.742851 11.368123 33 H 11.064282 12.184784 12.158879 11.007419 9.758430 34 H 6.903714 8.188314 8.664663 7.980503 6.655727 35 H 8.074189 8.937264 8.865983 7.917956 6.934006 36 H 6.279589 7.341868 7.314922 6.218882 4.926337 37 H 2.908176 4.245190 5.286794 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626655 9.738873 9.746286 8.644183 7.374238 43 H 8.543050 9.754976 9.981938 9.051301 7.732973 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448427 4.169070 0.000000 34 H 10.061727 5.527230 6.130959 0.000000 35 H 9.992813 7.849653 7.017683 4.186072 0.000000 36 H 8.633570 6.862096 4.857735 3.968878 5.133723 37 H 6.629222 9.746047 9.767425 4.952512 7.506909 38 H 4.585856 11.765861 11.286042 6.767917 8.399149 39 H 2.674226 14.043835 13.169387 8.954212 9.822239 40 H 2.674246 13.218541 11.182840 8.615182 8.125772 41 H 4.599750 10.742143 8.866515 6.285840 6.313432 42 H 11.053995 5.194373 2.568139 4.800214 6.249705 43 H 11.343271 4.809713 3.514595 4.755531 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639108 2.235957 0.000000 39 H 8.346250 4.693897 2.458678 0.000000 40 H 6.533022 6.343162 4.959136 4.302033 0.000000 41 H 4.109012 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481133 8.871631 10.715882 8.898255 43 H 3.242776 6.967339 8.596809 10.638560 9.472977 41 42 43 41 H 0.000000 42 H 6.538648 0.000000 43 H 7.079679 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671605337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000057 0.000021 -0.000017 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000000006 -0.000001126 2 9 0.000000231 0.000002072 -0.000000072 3 9 0.000000587 0.000001125 0.000001092 4 8 -0.000000316 0.000000876 -0.000000835 5 1 -0.000000192 0.000001100 -0.000001030 6 7 0.000000262 0.000002144 0.000000360 7 7 -0.000000004 0.000001616 -0.000000632 8 7 -0.000000030 0.000001437 -0.000000027 9 7 -0.000000119 -0.000000858 -0.000000279 10 7 -0.000000219 -0.000003589 0.000000625 11 6 0.000000034 0.000002143 -0.000000556 12 6 0.000000629 0.000001717 0.000000416 13 6 0.000000185 0.000000581 0.000000083 14 6 -0.000000186 0.000000504 -0.000000329 15 6 0.000000396 0.000000937 0.000000126 16 6 0.000000226 0.000001291 -0.000000057 17 6 0.000000267 0.000001703 0.000000188 18 6 0.000000526 0.000001462 0.000000958 19 6 0.000000764 0.000001375 0.000001100 20 6 0.000000401 0.000001221 0.000000861 21 6 -0.000000133 0.000000049 0.000000158 22 6 0.000000045 -0.000000057 -0.000000263 23 6 -0.000000484 -0.000000782 -0.000001096 24 6 -0.000000290 -0.000001037 -0.000000366 25 6 -0.000000235 -0.000001599 -0.000000201 26 6 -0.000000512 -0.000001813 -0.000000449 27 6 -0.000000423 -0.000002529 -0.000000502 28 6 -0.000000251 -0.000002555 0.000000231 29 6 -0.000000007 -0.000002348 0.000000612 30 6 -0.000000082 -0.000001654 0.000000464 31 6 -0.000000213 -0.000003050 0.000000658 32 1 0.000000030 0.000002711 -0.000000797 33 1 0.000000474 0.000001455 0.000000826 34 1 -0.000000086 0.000001295 -0.000000634 35 1 0.000000684 0.000001689 0.000001218 36 1 0.000000153 -0.000000189 0.000000452 37 1 -0.000000677 -0.000000829 -0.000001495 38 1 -0.000000731 -0.000001695 -0.000001052 39 1 -0.000000659 -0.000002630 -0.000000692 40 1 0.000000132 -0.000002425 0.000001178 41 1 0.000000057 -0.000001557 0.000000800 42 1 0.000000251 0.000000403 0.000000453 43 1 -0.000000081 0.000000294 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 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 31 32 33 34 35 36 37 38 39 52 83 DE= 6.37D-12 DEPred=-3.85D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00003 0.00138 0.00184 0.00232 0.00640 Eigenvalues --- 0.01111 0.01245 0.01505 0.01546 0.01696 Eigenvalues --- 0.01803 0.01841 0.01944 0.01996 0.02075 Eigenvalues --- 0.02097 0.02122 0.02148 0.02167 0.02184 Eigenvalues --- 0.02185 0.02208 0.02217 0.02316 0.02355 Eigenvalues --- 0.02422 0.02512 0.02566 0.02589 0.02826 Eigenvalues --- 0.03212 0.03344 0.04063 0.05242 0.05560 Eigenvalues --- 0.05847 0.05978 0.06743 0.06810 0.07491 Eigenvalues --- 0.08274 0.08429 0.09139 0.09931 0.12565 Eigenvalues --- 0.13267 0.14306 0.15602 0.15693 0.15980 Eigenvalues --- 0.16000 0.16010 0.16021 0.16097 0.16217 Eigenvalues --- 0.16675 0.16935 0.17988 0.19653 0.20578 Eigenvalues --- 0.21923 0.22173 0.22760 0.22946 0.23805 Eigenvalues --- 0.23916 0.24091 0.24582 0.24794 0.25026 Eigenvalues --- 0.25268 0.26022 0.27256 0.28464 0.29079 Eigenvalues --- 0.29732 0.30395 0.31036 0.32504 0.32865 Eigenvalues --- 0.33191 0.33489 0.34317 0.34667 0.35011 Eigenvalues --- 0.35063 0.35260 0.35359 0.35384 0.35444 Eigenvalues --- 0.35493 0.35559 0.35666 0.35958 0.36020 Eigenvalues --- 0.36334 0.37317 0.39126 0.40126 0.42388 Eigenvalues --- 0.42785 0.43684 0.45743 0.45856 0.46723 Eigenvalues --- 0.46883 0.47727 0.48674 0.49548 0.50700 Eigenvalues --- 0.51064 0.51700 0.51831 0.52546 0.53695 Eigenvalues --- 0.55103 0.56655 0.57486 0.58592 0.61525 Eigenvalues --- 0.64771 0.68666 1.29925 Eigenvalue 1 is 3.33D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50671 0.50602 0.47886 0.47817 0.06039 D92 D83 D4 D99 D84 1 0.05971 0.05721 -0.04752 -0.04614 0.03049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.04676478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39486 0.60514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45743 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10671 0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00001 -0.00001 3.13787 D5 -0.89812 0.00000 0.00000 -0.00000 -0.00000 -0.89812 D6 1.64377 0.00000 0.00000 -0.00000 -0.00000 1.64377 D7 2.86325 0.00000 0.00000 -0.00000 0.00000 2.86325 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00001 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13681 D19 0.00038 -0.00000 0.00001 -0.00001 -0.00000 0.00038 D20 -0.82765 0.00000 -0.00000 0.00001 0.00001 -0.82764 D21 -2.98106 0.00000 -0.00000 0.00001 0.00001 -2.98105 D22 1.22520 -0.00000 -0.00000 0.00001 0.00001 1.22521 D23 2.30569 0.00000 -0.00001 0.00002 0.00001 2.30570 D24 0.15227 0.00000 -0.00001 0.00002 0.00001 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00002 0.00001 -1.92464 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 0.00000 0.00001 -0.00001 0.00000 -3.13970 D30 1.20838 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00001 -0.00000 -2.96569 D34 0.81833 -0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06959 -0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07448 0.00000 -0.00001 0.00000 -0.00000 0.07448 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00001 0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 -0.00000 0.00000 0.00001 0.00001 0.05978 D54 3.06512 -0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83434 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00004 -0.00004 -0.00000 -0.11253 D76 3.01609 0.00000 0.00004 -0.00004 -0.00000 3.01609 D77 1.20740 0.00000 0.00003 -0.00004 -0.00000 1.20740 D78 -1.94717 0.00000 0.00003 -0.00004 -0.00000 -1.94717 D79 -2.72965 0.00000 0.00003 -0.00003 0.00000 -2.72965 D80 0.39897 0.00000 0.00003 -0.00003 -0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 0.00001 0.00000 0.00698 D82 -3.13710 -0.00000 -0.00001 0.00001 -0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 0.00001 0.00001 -3.13993 D84 -0.00082 -0.00000 -0.00000 0.00001 0.00000 -0.00082 D85 -3.11801 -0.00000 -0.00000 0.00006 0.00006 -3.11795 D86 0.02458 0.00000 0.00000 0.00006 0.00006 0.02464 D87 0.02617 0.00000 0.00000 0.00006 0.00006 0.02623 D88 -3.11443 0.00000 0.00001 0.00005 0.00006 -3.11437 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00001 0.00429 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D92 -3.13830 -0.00000 -0.00000 0.00001 0.00001 -3.13830 D93 3.13945 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D96 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 -0.00001 -0.00001 3.13905 D100 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.334251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662819 5.297855 7.303281 2 9 0 -1.115640 7.886431 3.839860 3 9 0 3.871911 9.625116 3.880105 4 8 0 3.127768 5.625975 4.908657 5 1 0 3.270891 5.387739 3.971043 6 7 0 5.252046 7.466592 0.949490 7 7 0 4.356779 6.058987 2.460666 8 7 0 4.951654 7.099753 3.082307 9 7 0 2.052680 7.546133 8.478879 10 7 0 -0.381789 9.414909 15.449806 11 6 0 4.559822 6.325040 1.182949 12 6 0 5.477042 7.928090 2.168061 13 6 0 4.940470 7.187568 4.534571 14 6 0 3.542863 6.931880 5.064722 15 6 0 2.414156 8.001719 4.925908 16 6 0 1.062401 7.494077 4.595300 17 6 0 0.109815 8.335946 4.151105 18 6 0 0.327181 9.769183 4.247164 19 6 0 1.611819 10.168339 4.193318 20 6 0 2.643343 9.340766 4.360060 21 6 0 3.073880 7.582645 6.296116 22 6 0 2.299739 6.919805 7.366337 23 6 0 1.022759 5.519437 8.877766 24 6 0 1.327057 6.766038 9.352722 25 6 0 0.954266 7.320376 10.668121 26 6 0 0.241210 6.558278 11.603480 27 6 0 -0.105339 7.092028 12.834280 28 6 0 0.262353 8.406717 13.145969 29 6 0 0.975487 9.178447 12.222344 30 6 0 1.316500 8.633906 10.993298 31 6 0 -0.094548 8.965114 14.422061 32 1 0 4.195709 5.673666 0.401729 33 1 0 5.998626 8.836114 2.433860 34 1 0 0.841126 6.442117 4.726839 35 1 0 -0.509881 10.399850 4.541535 36 1 0 3.695285 8.382434 6.686673 37 1 0 0.469763 4.725204 9.357353 38 1 0 -0.047303 5.538210 11.375066 39 1 0 -0.656939 6.498765 13.554694 40 1 0 1.257175 10.195702 12.470116 41 1 0 1.868210 9.222252 10.270054 42 1 0 5.320282 8.165727 4.818342 43 1 0 5.591552 6.411071 4.944991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943350 5.282075 0.000000 4 O 2.826298 4.925292 4.195807 0.000000 5 H 3.701051 5.049982 4.280754 0.977937 0.000000 6 N 7.612925 7.005564 3.892621 4.855454 4.168500 7 N 5.593537 5.932040 3.868743 2.773198 1.977616 8 N 5.646228 6.164804 2.860032 2.972228 2.558478 9 N 2.566861 5.628014 5.364745 4.193960 5.144248 10 N 9.353952 11.733099 12.328671 11.738348 12.701266 11 C 6.848810 6.458172 4.317218 4.052206 3.211440 12 C 6.916424 6.801478 2.896107 4.281319 3.817229 13 C 4.688258 6.135756 2.740763 2.421653 2.518818 14 C 3.348993 4.910509 2.960592 1.379148 1.911668 15 C 3.677946 3.694895 2.419540 2.480665 2.911813 16 C 3.537945 2.338481 3.598080 2.802452 3.115090 17 C 4.645216 1.341893 3.986072 4.126242 4.326286 18 C 5.578221 2.406737 3.566595 5.044505 5.285709 19 C 5.778935 3.573664 2.345466 4.841786 5.065182 20 C 5.095989 4.063946 1.349292 3.786198 4.021390 21 C 2.868054 4.865959 3.262768 2.399272 3.203497 22 C 1.743664 5.003520 4.684469 2.898244 3.849465 23 C 1.713995 5.962877 7.067594 4.494023 5.398830 24 C 2.543326 6.133000 6.678334 4.928693 5.885632 25 C 3.989334 7.157518 7.739615 6.384867 7.345249 26 C 4.701207 7.992423 9.068518 7.349970 8.294771 27 C 6.077614 9.085779 10.119897 8.684342 9.636415 28 C 6.764860 9.421954 10.018465 9.154039 10.116560 29 C 6.303062 8.735453 8.842043 8.410849 9.366019 30 C 4.986522 7.592476 7.623001 7.025041 7.979305 31 C 8.198424 10.685933 11.282785 10.584802 11.547622 32 H 7.361262 6.702798 5.274267 4.631973 3.698249 33 H 7.418205 7.313790 2.690180 4.967036 4.657764 34 H 2.936422 2.588765 4.475946 2.434723 2.754396 35 H 6.195016 2.678912 4.498645 6.013082 6.304043 36 H 3.745097 5.612073 3.074456 3.328886 4.064844 37 H 2.443466 6.553593 8.098394 5.259969 6.107176 38 H 4.422864 7.964597 9.393481 7.204389 8.114962 39 H 6.775222 9.824155 11.130239 9.478382 10.416746 40 H 7.130893 9.243609 8.997261 9.030902 9.970246 41 H 4.923903 7.213541 6.708843 6.577559 7.506567 42 H 5.270355 6.515867 2.260062 3.356429 3.554594 43 H 4.715477 6.955891 3.797529 2.586103 2.716846 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181318 6.613574 6.142173 0.000000 10 N 15.677857 14.227930 13.666038 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190171 14.592507 13 C 3.609396 2.432174 1.454960 4.901577 12.346248 14 C 4.488024 2.864525 2.437794 3.775503 11.376216 15 C 4.914456 3.691261 3.263634 3.600253 10.980293 16 C 5.553901 4.179602 4.191769 4.008185 11.117355 17 C 6.119530 5.106744 5.110177 4.809174 11.360743 18 C 6.358527 5.761492 5.465208 5.081998 11.230643 19 C 5.574326 5.236761 4.669590 5.043447 11.456468 20 C 4.685066 4.160965 3.461660 4.531474 11.495190 21 C 5.774452 4.321810 3.753371 2.410111 9.954339 22 C 7.084562 5.388694 5.041622 1.300413 8.874605 23 C 9.194338 7.251619 7.177810 2.308104 7.767829 24 C 9.301109 7.561717 7.250323 1.377926 6.863753 25 C 10.627515 8.973879 8.577433 2.459728 5.388564 26 C 11.808515 10.038837 9.751506 3.744385 4.831427 27 C 13.041860 11.339733 10.985182 4.881883 3.509013 28 C 13.211168 11.681261 11.179221 5.072239 2.595965 29 C 12.177711 10.791409 10.181903 4.223544 3.509220 30 C 10.850310 9.416970 8.840349 2.836815 4.832661 31 C 14.571953 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333267 14.507224 34 H 5.896959 4.200255 4.475869 4.094450 11.194420 35 H 7.396390 6.845253 6.545865 5.496644 10.953396 36 H 6.014777 4.867763 4.026809 2.570904 9.720135 37 H 10.053736 8.028210 8.068583 3.351863 7.735402 38 H 11.853033 9.956590 9.808050 4.102388 5.634197 39 H 13.955070 12.182292 11.894890 5.848326 3.488703 40 H 12.495274 11.265391 10.552964 4.856235 3.489182 41 H 10.070035 8.785543 8.104095 2.460024 5.650614 42 H 3.932107 3.305348 2.070267 4.945770 12.128565 43 H 4.146495 2.796515 2.086467 5.128386 12.452108 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622723 1.516490 0.000000 15 C 4.628702 4.122186 2.682955 1.561347 0.000000 16 C 5.024216 5.056572 3.890637 2.586332 1.481298 17 C 5.714565 5.736370 4.980065 3.819937 2.453980 18 C 6.258337 5.850928 5.294315 4.365695 2.817816 19 C 5.702981 4.905133 4.481224 3.868197 2.423774 20 C 4.781373 3.851021 3.153332 2.666161 1.471652 21 C 5.471204 4.789088 2.596784 1.469617 1.577444 22 C 6.610296 6.175270 3.881244 2.615901 2.671951 23 C 8.507057 8.406092 6.082307 4.783851 4.869794 24 C 8.797184 8.378072 6.037302 4.829518 4.722856 25 C 10.196039 9.647582 7.316276 6.184646 5.963934 26 C 11.282388 10.877383 8.511670 7.334566 7.169044 27 C 12.574002 12.067734 9.713624 8.584933 8.349715 28 C 12.880818 12.162916 9.875590 8.845532 8.506684 29 C 11.952306 11.086748 8.876178 7.929063 7.529437 30 C 10.587396 9.782285 7.545874 6.557561 6.198204 31 C 14.279609 13.501057 11.237150 10.243271 9.869075 32 H 1.080357 3.137542 4.463961 4.873685 5.390914 33 H 3.152844 1.080373 2.872349 4.071648 4.444654 34 H 5.138245 5.499743 4.171005 2.766480 2.224052 35 H 7.320250 6.898277 6.326541 5.359597 3.801154 36 H 5.938963 4.878416 2.758575 2.181299 2.210550 37 H 9.279491 9.328303 7.022085 5.721892 5.844135 38 H 11.212670 10.999948 8.625001 7.392703 7.329345 39 H 13.427765 13.012460 10.638048 9.481854 9.281511 40 H 12.381020 11.361412 9.251400 8.409326 7.941489 41 H 9.910303 8.963304 6.817220 5.928386 5.508871 42 H 4.145179 2.665527 1.087004 2.177682 2.912737 43 H 3.901901 3.166354 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358155 1.332938 0.000000 21 C 2.635653 3.735535 4.064912 3.639396 2.650409 22 C 3.088598 4.139921 4.662529 4.592849 3.875154 23 C 4.715961 5.577412 6.323500 6.625960 6.135024 24 C 4.820078 5.568044 6.007109 6.186776 5.769620 25 C 6.076267 6.649510 6.900621 7.103967 6.835685 26 C 7.117912 7.662589 8.026998 8.355934 8.122784 27 C 8.331030 8.774461 9.005154 9.331589 9.188280 28 C 8.636372 8.996436 9.002735 9.223575 9.150615 29 C 7.811303 8.161133 8.023264 8.114805 8.038881 30 C 6.503704 6.954170 6.912159 6.977209 6.801472 31 C 10.003385 10.292238 10.215327 10.439666 10.434607 32 H 5.542342 6.151429 6.821007 6.422984 5.614788 33 H 5.553307 6.154446 6.026938 4.910661 3.901646 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304313 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383880 3.707710 2.727290 37 H 5.540309 6.346026 7.181649 7.589419 7.141485 38 H 7.142974 7.748395 8.297491 8.704498 8.420767 39 H 9.177010 9.612005 9.914346 10.307687 10.173993 40 H 8.327632 8.601226 8.286359 8.284438 8.271964 41 H 5.986548 6.427989 6.240922 6.155286 5.961788 42 H 4.316296 5.255773 5.275260 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217088 1.368282 0.000000 25 C 4.865796 3.587831 2.540363 1.475309 0.000000 26 C 6.102578 4.724577 3.019855 2.507616 1.401478 27 C 7.286681 5.975991 4.404504 3.778793 2.422221 28 C 7.450118 6.306028 5.208854 4.267803 2.792599 29 C 6.486139 5.516875 4.957498 3.765375 2.422496 30 C 5.124164 4.130345 3.776463 2.486068 1.400826 31 C 8.830693 7.726522 6.622709 5.705707 4.230513 32 H 6.296547 7.324843 9.051773 9.462701 10.891162 33 H 5.004234 6.456264 8.791105 8.601130 9.774768 34 H 2.957807 3.053308 4.256117 4.662601 6.006911 35 H 4.884521 5.290008 6.705992 6.302892 7.011558 36 H 1.085515 2.132786 4.487765 3.915234 4.949048 37 H 4.931284 3.482704 1.080099 2.213589 2.947503 38 H 6.302160 4.846372 2.716964 2.736111 2.163106 39 H 8.232907 6.871316 5.064990 4.654487 3.406367 40 H 6.945989 6.153617 5.901473 4.635259 3.406823 41 H 4.464766 3.730826 4.045256 2.677188 2.147297 42 H 2.751386 4.143462 6.476919 6.202062 7.348239 43 H 3.088171 4.117980 6.093899 6.143290 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912172 13.231746 13.614569 12.742851 11.368122 33 H 11.064281 12.184785 12.158885 11.007431 9.758442 34 H 6.903738 8.188333 8.664663 7.980485 6.655707 35 H 8.074212 8.937280 8.865958 7.917889 6.933937 36 H 6.279583 7.341864 7.314924 6.218889 4.926345 37 H 2.908175 4.245188 5.286791 5.319332 4.321021 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147163 1.083337 42 H 8.626643 9.738863 9.746286 8.644193 7.374249 43 H 8.543027 9.754956 9.981934 9.051314 7.732987 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061726 5.527234 6.130969 0.000000 35 H 9.992785 7.849674 7.017708 4.186073 0.000000 36 H 8.633572 6.862097 4.857739 3.968879 5.133713 37 H 6.629219 9.746048 9.767429 4.952511 7.506891 38 H 4.585857 11.765867 11.286036 6.767960 8.399206 39 H 2.674226 14.043841 13.169385 8.954242 9.822278 40 H 2.674246 13.218538 11.182857 8.615152 8.125673 41 H 4.599750 10.742139 8.866532 6.285801 6.313318 42 H 11.053995 5.194372 2.568137 4.800212 6.249698 43 H 11.343268 4.809716 3.514587 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639096 2.235957 0.000000 39 H 8.346243 4.693895 2.458679 0.000000 40 H 6.533034 6.343158 4.959136 4.302033 0.000000 41 H 4.109029 4.797095 4.296791 4.958086 2.482184 42 H 2.485606 7.481133 8.871609 10.715866 8.898274 43 H 3.242770 6.967339 8.596770 10.638530 9.473002 41 42 43 41 H 0.000000 42 H 6.538670 0.000000 43 H 7.079712 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671086180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000046 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000492 -0.000000016 -0.000001073 2 9 0.000000424 0.000002176 -0.000000040 3 9 0.000000804 0.000001209 0.000001022 4 8 -0.000000337 0.000000808 -0.000000848 5 1 -0.000000191 0.000001107 -0.000001065 6 7 0.000000302 0.000002172 0.000000521 7 7 -0.000000014 0.000001581 -0.000000715 8 7 0.000000071 0.000001546 0.000000195 9 7 -0.000000042 -0.000000900 -0.000000308 10 7 -0.000000182 -0.000003587 0.000000672 11 6 -0.000000019 0.000002037 -0.000000626 12 6 0.000000578 0.000001787 0.000000216 13 6 0.000000286 0.000000568 -0.000000062 14 6 -0.000000140 0.000000703 -0.000000232 15 6 0.000000228 0.000000765 0.000000097 16 6 0.000000350 0.000001297 -0.000000032 17 6 -0.000000048 0.000001635 0.000000109 18 6 0.000000604 0.000001449 0.000001024 19 6 0.000000768 0.000001486 0.000001026 20 6 0.000000167 0.000001106 0.000001001 21 6 -0.000000032 0.000000078 0.000000085 22 6 0.000000011 -0.000000031 -0.000000224 23 6 -0.000000446 -0.000000810 -0.000001175 24 6 -0.000000353 -0.000001079 -0.000000332 25 6 -0.000000239 -0.000001702 -0.000000280 26 6 -0.000000571 -0.000001767 -0.000000342 27 6 -0.000000422 -0.000002674 -0.000000631 28 6 -0.000000250 -0.000002373 0.000000359 29 6 0.000000037 -0.000002418 0.000000552 30 6 -0.000000059 -0.000001459 0.000000563 31 6 -0.000000236 -0.000003114 0.000000527 32 1 0.000000031 0.000002686 -0.000000799 33 1 0.000000481 0.000001430 0.000000838 34 1 -0.000000093 0.000001308 -0.000000603 35 1 0.000000652 0.000001658 0.000001187 36 1 0.000000153 -0.000000175 0.000000478 37 1 -0.000000632 -0.000000836 -0.000001526 38 1 -0.000000776 -0.000001652 -0.000001016 39 1 -0.000000679 -0.000002622 -0.000000675 40 1 0.000000148 -0.000002420 0.000001194 41 1 0.000000037 -0.000001585 0.000000832 42 1 0.000000268 0.000000356 0.000000478 43 1 -0.000000147 0.000000272 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000087 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 84 DE= 1.55D-11 DEPred=-1.33D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00004 0.00134 0.00208 0.00292 0.00714 Eigenvalues --- 0.00978 0.01043 0.01521 0.01548 0.01637 Eigenvalues --- 0.01805 0.01840 0.01927 0.01995 0.02072 Eigenvalues --- 0.02096 0.02123 0.02146 0.02163 0.02171 Eigenvalues --- 0.02187 0.02207 0.02218 0.02305 0.02349 Eigenvalues --- 0.02417 0.02512 0.02564 0.02583 0.02808 Eigenvalues --- 0.03207 0.03349 0.04010 0.05131 0.05502 Eigenvalues --- 0.05831 0.05975 0.06746 0.06842 0.07491 Eigenvalues --- 0.08359 0.08426 0.09075 0.09593 0.12321 Eigenvalues --- 0.13208 0.14196 0.15505 0.15598 0.15979 Eigenvalues --- 0.15998 0.16007 0.16019 0.16085 0.16198 Eigenvalues --- 0.16631 0.16870 0.17979 0.19487 0.20377 Eigenvalues --- 0.21866 0.22102 0.22759 0.22985 0.23777 Eigenvalues --- 0.23864 0.24079 0.24587 0.24786 0.24982 Eigenvalues --- 0.25068 0.25976 0.27013 0.28428 0.28956 Eigenvalues --- 0.29748 0.30395 0.31079 0.32515 0.32701 Eigenvalues --- 0.33220 0.33522 0.34330 0.34682 0.35009 Eigenvalues --- 0.35070 0.35269 0.35364 0.35386 0.35444 Eigenvalues --- 0.35500 0.35564 0.35667 0.35956 0.36022 Eigenvalues --- 0.36455 0.37298 0.38676 0.40082 0.42386 Eigenvalues --- 0.42796 0.43840 0.45757 0.45853 0.46652 Eigenvalues --- 0.46785 0.47722 0.48639 0.49500 0.50494 Eigenvalues --- 0.50812 0.51647 0.51974 0.52525 0.53765 Eigenvalues --- 0.55179 0.56571 0.57437 0.58613 0.61187 Eigenvalues --- 0.64725 0.68576 1.29896 Eigenvalue 1 is 3.77D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50710 0.50381 0.47708 0.47378 0.06323 D90 D92 D4 D99 D25 1 0.06179 0.05851 -0.05237 -0.04457 0.04448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.93868618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26983 0.73017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54980 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64377 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86325 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82764 0.00000 -0.00001 -0.00001 -0.00002 -0.82765 D21 -2.98105 -0.00000 -0.00001 -0.00001 -0.00002 -2.98107 D22 1.22521 -0.00000 -0.00001 -0.00001 -0.00002 1.22519 D23 2.30570 0.00000 -0.00001 -0.00000 -0.00001 2.30569 D24 0.15228 0.00000 -0.00001 -0.00001 -0.00001 0.15227 D25 -1.92464 -0.00000 -0.00001 -0.00001 -0.00002 -1.92466 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00001 0.00001 -3.13969 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00001 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 -0.00001 -0.00001 -2.39754 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 0.00001 -0.00000 0.00000 -2.86869 D48 0.28796 -0.00000 0.00001 0.00000 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00001 -0.27982 D50 2.87682 0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 0.00001 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00001 0.00000 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00001 -0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00001 0.00000 -0.00001 3.06512 D55 -2.48635 -0.00000 -0.00001 -0.00001 -0.00001 -2.48637 D56 0.51899 -0.00000 -0.00000 -0.00000 -0.00001 0.51898 D57 1.22670 0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 0.00000 -0.00001 0.00000 -0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00001 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00001 -0.00001 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00001 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11253 0.00000 0.00000 0.00007 0.00007 -0.11246 D76 3.01609 0.00000 0.00000 0.00007 0.00007 3.01616 D77 1.20740 -0.00000 0.00000 0.00006 0.00006 1.20746 D78 -1.94717 0.00000 0.00000 0.00006 0.00006 -1.94711 D79 -2.72965 0.00000 -0.00000 0.00006 0.00006 -2.72959 D80 0.39897 0.00000 0.00000 0.00006 0.00006 0.39903 D81 0.00698 -0.00000 -0.00000 -0.00001 -0.00001 0.00697 D82 -3.13710 -0.00000 0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13993 0.00000 -0.00001 0.00000 -0.00001 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11795 -0.00000 -0.00004 -0.00001 -0.00005 -3.11801 D86 0.02464 -0.00000 -0.00004 -0.00000 -0.00005 0.02459 D87 0.02623 -0.00000 -0.00005 -0.00000 -0.00005 0.02618 D88 -3.11437 -0.00000 -0.00005 0.00000 -0.00004 -3.11441 D89 -3.13901 0.00000 -0.00000 0.00001 0.00000 -3.13901 D90 0.00429 0.00000 -0.00001 0.00000 -0.00000 0.00429 D91 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13830 -0.00000 -0.00001 -0.00000 -0.00001 -3.13831 D93 3.13945 -0.00000 0.00000 -0.00001 -0.00000 3.13945 D94 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00000 0.00000 0.00001 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.709028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662952 5.297801 7.303322 2 9 0 -1.115638 7.886468 3.839991 3 9 0 3.871934 9.625117 3.880132 4 8 0 3.127779 5.625967 4.908642 5 1 0 3.270886 5.387738 3.971023 6 7 0 5.251956 7.466610 0.949442 7 7 0 4.356739 6.058988 2.460631 8 7 0 4.951628 7.099751 3.082265 9 7 0 2.052722 7.546113 8.478883 10 7 0 -0.381952 9.414972 15.449716 11 6 0 4.559743 6.325053 1.182910 12 6 0 5.476987 7.928098 2.168011 13 6 0 4.940486 7.187548 4.534530 14 6 0 3.542890 6.931867 5.064714 15 6 0 2.414188 8.001718 4.925941 16 6 0 1.062420 7.494089 4.595367 17 6 0 0.109829 8.335969 4.151203 18 6 0 0.327212 9.769203 4.247268 19 6 0 1.611851 10.168353 4.193389 20 6 0 2.643371 9.340769 4.360103 21 6 0 3.073943 7.582620 6.296128 22 6 0 2.299815 6.919774 7.366355 23 6 0 1.022873 5.519386 8.877798 24 6 0 1.327116 6.766009 9.352734 25 6 0 0.954282 7.320364 10.668113 26 6 0 0.241187 6.558283 11.603457 27 6 0 -0.105407 7.092051 12.834236 28 6 0 0.262278 8.406744 13.145920 29 6 0 0.975449 9.178458 12.222310 30 6 0 1.316506 8.633898 10.993286 31 6 0 -0.094672 8.965162 14.421990 32 1 0 4.195609 5.673685 0.401695 33 1 0 5.998575 8.836122 2.433802 34 1 0 0.841140 6.442132 4.726910 35 1 0 -0.509839 10.399875 4.541664 36 1 0 3.695363 8.382400 6.686680 37 1 0 0.469905 4.725140 9.357395 38 1 0 -0.047329 5.538216 11.375046 39 1 0 -0.657038 6.498802 13.554637 40 1 0 1.257130 10.195717 12.470078 41 1 0 1.868244 9.222234 10.270054 42 1 0 5.320317 8.165698 4.818305 43 1 0 5.591569 6.411036 4.944921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139692 0.000000 3 F 5.943358 5.282082 0.000000 4 O 2.826288 4.925289 4.195807 0.000000 5 H 3.701048 5.049992 4.280759 0.977937 0.000000 6 N 7.612914 7.005555 3.892628 4.855445 4.168488 7 N 5.593527 5.932051 3.868759 2.773194 1.977609 8 N 5.646215 6.164803 2.860036 2.972224 2.558470 9 N 2.566860 5.627936 5.364727 4.193963 5.144249 10 N 9.353955 11.732875 12.328625 11.738357 12.701269 11 C 6.848802 6.458176 4.317234 4.052199 3.211430 12 C 6.916412 6.801467 2.896106 4.281313 3.817219 13 C 4.688238 6.135757 2.740764 2.421652 2.518812 14 C 3.348985 4.910508 2.960592 1.379148 1.911669 15 C 3.677970 3.694894 2.419539 2.480665 2.911819 16 C 3.537986 2.338481 3.598084 2.802450 3.115099 17 C 4.645268 1.341892 3.986078 4.126239 4.326294 18 C 5.578272 2.406736 3.566596 5.044502 5.285713 19 C 5.778977 3.573666 2.345466 4.841786 5.065188 20 C 5.096014 4.063946 1.349294 3.786198 4.021394 21 C 2.868054 4.865955 3.262763 2.399272 3.203499 22 C 1.743664 5.003505 4.684463 2.898243 3.849466 23 C 1.713994 5.962870 7.067591 4.494017 5.398827 24 C 2.543326 6.132929 6.678320 4.928695 5.885633 25 C 3.989335 7.157395 7.739591 6.384871 7.345251 26 C 4.701212 7.992275 9.068492 7.349978 8.294776 27 C 6.077618 9.085600 10.119864 8.684350 9.636419 28 C 6.764863 9.421766 10.018427 9.154047 10.116563 29 C 6.303063 8.735283 8.842006 8.410854 9.366020 30 C 4.986523 7.592339 7.622971 7.025045 7.979306 31 C 8.198427 10.685722 11.282742 10.584810 11.547625 32 H 7.361256 6.702807 5.274287 4.631966 3.698240 33 H 7.418192 7.313770 2.690165 4.967031 4.657756 34 H 2.936455 2.588767 4.475951 2.434721 2.754410 35 H 6.195074 2.678909 4.498645 6.013080 6.304049 36 H 3.745089 5.612069 3.074449 3.328887 4.064846 37 H 2.443464 6.553602 8.098394 5.259961 6.107171 38 H 4.422872 7.964461 9.393462 7.204401 8.114971 39 H 6.775227 9.823965 11.130206 9.478392 10.416751 40 H 7.130894 9.243434 8.997220 9.030906 9.970246 41 H 4.923903 7.213427 6.708815 6.577561 7.506567 42 H 5.270338 6.515872 2.260064 3.356429 3.554590 43 H 4.715441 6.955890 3.797530 2.586099 2.716833 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613576 6.142180 0.000000 10 N 15.677850 14.227936 13.666060 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810720 15.411350 12 C 1.322316 2.198671 1.340903 7.190174 14.592521 13 C 3.609396 2.432172 1.454960 4.901598 12.346297 14 C 4.488020 2.864527 2.437793 3.775506 11.376224 15 C 4.914449 3.691268 3.263631 3.600226 10.980234 16 C 5.553893 4.179611 4.191768 4.008129 11.117234 17 C 6.119520 5.106753 5.110174 4.809108 11.360568 18 C 6.358513 5.761498 5.465202 5.081937 11.230461 19 C 5.574314 5.236769 4.669586 5.043408 11.456340 20 C 4.685060 4.160975 3.461659 4.531446 11.495113 21 C 5.774448 4.321812 3.753370 2.410112 9.954341 22 C 7.084556 5.388693 5.041620 1.300413 8.874605 23 C 9.194327 7.251611 7.177804 2.308104 7.767833 24 C 9.301102 7.561717 7.250327 1.377927 6.863754 25 C 10.627509 8.973881 8.577444 2.459728 5.388565 26 C 11.808509 10.038841 9.751521 3.744387 4.831427 27 C 13.041854 11.339737 10.985200 4.881885 3.509014 28 C 13.211162 11.681266 11.179240 5.072240 2.595965 29 C 12.177704 10.791413 10.181918 4.223543 3.509220 30 C 10.850305 9.416973 8.840361 2.836814 4.832661 31 C 14.571946 13.089500 12.551266 6.476536 1.158051 32 H 2.151853 2.100866 3.129006 8.563814 16.167691 33 H 2.153213 3.226270 2.128753 7.333272 14.507248 34 H 5.896957 4.200268 4.475872 4.094387 11.194298 35 H 7.396376 6.845260 6.545860 5.496577 10.953172 36 H 6.014778 4.867767 4.026811 2.570920 9.720160 37 H 10.053722 8.028199 8.068574 3.351863 7.735410 38 H 11.853031 9.956596 9.808068 4.102393 5.634195 39 H 13.955063 12.182297 11.894909 5.848328 3.488703 40 H 12.495267 11.265395 10.552979 4.856234 3.489183 41 H 10.070031 8.785546 8.104105 2.460022 5.650613 42 H 3.932111 3.305349 2.070268 4.945796 12.128622 43 H 4.146495 2.796504 2.086466 5.128423 12.452202 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537058 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122176 2.682956 1.561347 0.000000 16 C 5.024219 5.056562 3.890637 2.586331 1.481297 17 C 5.714567 5.736358 4.980066 3.819936 2.453979 18 C 6.258336 5.850911 5.294314 4.365694 2.817814 19 C 5.702982 4.905118 4.481226 3.868199 2.423776 20 C 4.781378 3.851011 3.153335 2.666162 1.471651 21 C 5.471204 4.789085 2.596785 1.469616 1.577445 22 C 6.610292 6.175267 3.881247 2.615900 2.671947 23 C 8.507047 8.406086 6.082305 4.783847 4.869795 24 C 8.797177 8.378074 6.037319 4.829520 4.722837 25 C 10.196032 9.647587 7.316304 6.184650 5.963900 26 C 11.282381 10.877392 8.511705 7.334573 7.169007 27 C 12.573993 12.067745 9.713664 8.584940 8.349670 28 C 12.880809 12.162927 9.875632 8.845539 8.506634 29 C 11.952298 11.086757 8.876216 7.929067 7.529389 30 C 10.587390 9.782292 7.545905 6.557565 6.198164 31 C 14.279600 13.501070 11.237196 10.243278 9.869019 32 H 1.080357 3.137543 4.463961 4.873685 5.390918 33 H 3.152845 1.080373 2.872353 4.071644 4.444639 34 H 5.138253 5.499740 4.171006 2.766478 2.224051 35 H 7.320250 6.898260 6.326542 5.359596 3.801152 36 H 5.938966 4.878417 2.758578 2.181300 2.210550 37 H 9.279477 9.328293 7.022077 5.721886 5.844141 38 H 11.212665 10.999960 8.625037 7.392714 7.329315 39 H 13.427755 13.012471 10.638091 9.481863 9.281464 40 H 12.381012 11.361421 9.251439 8.409330 7.941437 41 H 9.910298 8.963310 6.817247 5.928388 5.508835 42 H 4.145183 2.665531 1.087004 2.177684 2.912741 43 H 3.901894 3.166360 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759556 2.369700 1.346299 0.000000 20 C 2.442331 2.733514 2.358152 1.332938 0.000000 21 C 2.635649 3.735533 4.064912 3.639401 2.650410 22 C 3.088585 4.139909 4.662522 4.592850 3.875151 23 C 4.715955 5.577409 6.323504 6.625970 6.135027 24 C 4.820031 5.567988 6.007060 6.186748 5.769599 25 C 6.076193 6.649412 6.900528 7.103906 6.835645 26 C 7.117828 7.662475 8.026888 8.355862 8.122740 27 C 8.330931 8.774322 9.005017 9.331497 9.188223 28 C 8.636268 8.996287 9.002585 9.223471 9.150551 29 C 7.811205 8.160996 8.023123 8.114707 8.038819 30 C 6.503621 6.954059 6.912047 6.977132 6.801423 31 C 10.003271 10.292073 10.215157 10.439548 10.434535 32 H 5.542348 6.151436 6.821011 6.422989 5.614796 33 H 5.553291 6.154425 6.026911 4.910635 3.901628 34 H 1.082997 2.110184 3.400527 3.842313 3.432883 35 H 3.304311 2.190012 1.088609 2.162513 3.331276 36 H 3.477797 4.391680 4.383880 3.707715 2.727292 37 H 5.540313 6.346037 7.181667 7.589438 7.141492 38 H 7.142901 7.748292 8.297395 8.704438 8.420731 39 H 9.176908 9.611859 9.914202 10.307590 10.173934 40 H 8.327531 8.601084 8.286210 8.284332 8.271898 41 H 5.986477 6.427894 6.240826 6.155220 5.961744 42 H 4.316300 5.255779 5.275265 4.260736 2.959186 43 H 4.669944 5.863858 6.283109 5.524526 4.197287 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614013 2.217089 1.368282 0.000000 25 C 4.865798 3.587832 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019860 2.507618 1.401478 27 C 7.286685 5.975993 4.404508 3.778794 2.422221 28 C 7.450120 6.306030 5.208858 4.267805 2.792601 29 C 6.486140 5.516874 4.957501 3.765375 2.422497 30 C 5.124164 4.130345 3.776466 2.486068 1.400827 31 C 8.830694 7.726523 6.622713 5.705709 4.230514 32 H 6.296547 7.324838 9.051761 9.462690 10.891147 33 H 5.004229 6.456260 8.791100 8.601134 9.774779 34 H 2.957797 3.053284 4.256097 4.662544 6.006829 35 H 4.884522 5.290003 6.706000 6.302838 7.011449 36 H 1.085515 2.132788 4.487766 3.915246 4.949066 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716971 2.736115 2.163107 39 H 8.232911 6.871319 5.064995 4.654488 3.406367 40 H 6.945988 6.153615 5.901476 4.635260 3.406824 41 H 4.464765 3.730823 4.045257 2.677188 2.147297 42 H 2.751389 4.143467 6.476919 6.202082 7.348273 43 H 3.088173 4.117986 6.093894 6.143320 7.422011 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912155 13.231726 13.614550 12.742833 11.368108 33 H 11.064296 12.184803 12.158904 11.007447 9.758454 34 H 6.903647 8.188229 8.664555 7.980385 6.655621 35 H 8.074081 8.937114 8.865774 7.917718 6.933804 36 H 6.279604 7.341886 7.314947 6.218910 4.926364 37 H 2.908181 4.245194 5.286798 5.319338 4.321026 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626682 9.738909 9.746335 8.644239 7.374287 43 H 8.543090 9.755030 9.982013 9.051386 7.733046 31 32 33 34 35 31 C 0.000000 32 H 15.026942 0.000000 33 H 13.448456 4.169071 0.000000 34 H 10.061610 5.527246 6.130960 0.000000 35 H 9.992577 7.849678 7.017682 4.186071 0.000000 36 H 8.633596 6.862100 4.857739 3.968870 5.133714 37 H 6.629227 9.746033 9.767421 4.952501 7.506915 38 H 4.585855 11.765853 11.286053 6.767877 8.399092 39 H 2.674226 14.043820 13.169405 8.954134 9.822103 40 H 2.674246 13.218521 11.182873 8.615051 8.125491 41 H 4.599749 10.742129 8.866542 6.285726 6.313205 42 H 11.054050 5.194375 2.568143 4.800215 6.249704 43 H 11.343356 4.809708 3.514600 4.755530 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639119 2.235965 0.000000 39 H 8.346266 4.693902 2.458676 0.000000 40 H 6.533054 6.343164 4.959136 4.302033 0.000000 41 H 4.109045 4.797098 4.296792 4.958086 2.482184 42 H 2.485612 7.481128 8.871649 10.715914 8.898320 43 H 3.242777 6.967325 8.596831 10.638609 9.473076 41 42 43 41 H 0.000000 42 H 6.538704 0.000000 43 H 7.079762 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276440 0.0637332 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3690375075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000093 -0.000047 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1730 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000391 -0.000000173 -0.000001215 2 9 -0.000000026 0.000001892 -0.000000111 3 9 0.000000382 0.000000953 0.000001089 4 8 -0.000000173 0.000000728 -0.000000829 5 1 -0.000000284 0.000001278 -0.000000905 6 7 0.000000468 0.000002274 -0.000000287 7 7 -0.000000052 0.000001851 -0.000000403 8 7 0.000000185 0.000001006 -0.000000516 9 7 -0.000000159 -0.000000515 0.000000478 10 7 -0.000000153 -0.000003611 0.000000724 11 6 0.000000201 0.000002390 -0.000000274 12 6 0.000000175 0.000001561 0.000000863 13 6 -0.000000206 0.000000687 0.000000066 14 6 0.000000344 0.000000605 -0.000000363 15 6 0.000000008 0.000000827 0.000000448 16 6 -0.000000105 0.000001225 -0.000000187 17 6 0.000000856 0.000001935 0.000000329 18 6 0.000000497 0.000001709 0.000000795 19 6 0.000000356 0.000001278 0.000001301 20 6 0.000001041 0.000001273 0.000000761 21 6 0.000000021 0.000000106 0.000000071 22 6 -0.000000412 -0.000000534 -0.000000450 23 6 -0.000000675 -0.000000525 -0.000000896 24 6 -0.000000168 -0.000000904 -0.000000645 25 6 -0.000000344 -0.000001380 -0.000000104 26 6 -0.000000372 -0.000001948 -0.000000952 27 6 -0.000000503 -0.000002023 -0.000000106 28 6 -0.000000232 -0.000002919 0.000000110 29 6 -0.000000139 -0.000002154 0.000000862 30 6 -0.000000096 -0.000002213 0.000000250 31 6 -0.000000231 -0.000003022 0.000000564 32 1 0.000000091 0.000002688 -0.000000795 33 1 0.000000549 0.000001367 0.000000785 34 1 -0.000000062 0.000001279 -0.000000661 35 1 0.000000754 0.000001607 0.000001136 36 1 0.000000221 -0.000000133 0.000000437 37 1 -0.000000756 -0.000000820 -0.000001405 38 1 -0.000000562 -0.000001772 -0.000001219 39 1 -0.000000573 -0.000002619 -0.000000720 40 1 0.000000158 -0.000002507 0.000001167 41 1 0.000000176 -0.000001468 0.000000671 42 1 0.000000197 0.000000439 0.000000450 43 1 -0.000000007 0.000000286 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 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 0.000000449 RMS 0.000000118 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 85 DE= 1.36D-12 DEPred=-2.71D-11 R=-5.04D-02 Trust test=-5.04D-02 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00005 0.00090 0.00134 0.00305 0.00816 Eigenvalues --- 0.01018 0.01141 0.01525 0.01562 0.01713 Eigenvalues --- 0.01812 0.01870 0.01948 0.02009 0.02070 Eigenvalues --- 0.02098 0.02121 0.02147 0.02157 0.02169 Eigenvalues --- 0.02185 0.02207 0.02217 0.02311 0.02362 Eigenvalues --- 0.02438 0.02513 0.02570 0.02611 0.02837 Eigenvalues --- 0.03190 0.03350 0.04178 0.05279 0.05585 Eigenvalues --- 0.05860 0.05971 0.06725 0.06795 0.07456 Eigenvalues --- 0.08372 0.08489 0.09213 0.09697 0.12004 Eigenvalues --- 0.13002 0.14847 0.15468 0.15720 0.15971 Eigenvalues --- 0.15985 0.16002 0.16019 0.16108 0.16257 Eigenvalues --- 0.16689 0.16949 0.17953 0.19502 0.20239 Eigenvalues --- 0.22001 0.22218 0.22744 0.22919 0.23888 Eigenvalues --- 0.23922 0.24112 0.24554 0.24785 0.24909 Eigenvalues --- 0.25538 0.25967 0.26927 0.28542 0.28930 Eigenvalues --- 0.30094 0.30660 0.31373 0.32498 0.32639 Eigenvalues --- 0.33279 0.33650 0.34443 0.34673 0.35004 Eigenvalues --- 0.35062 0.35271 0.35375 0.35384 0.35442 Eigenvalues --- 0.35491 0.35562 0.35661 0.35958 0.36018 Eigenvalues --- 0.36432 0.37507 0.38260 0.40041 0.42395 Eigenvalues --- 0.42826 0.44029 0.45832 0.45914 0.46663 Eigenvalues --- 0.46848 0.47826 0.48965 0.49723 0.50706 Eigenvalues --- 0.51073 0.51697 0.52201 0.52545 0.53943 Eigenvalues --- 0.55303 0.56637 0.57904 0.58577 0.61345 Eigenvalues --- 0.64730 0.68645 1.29956 Eigenvalue 1 is 4.65D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50971 0.50553 0.47806 0.47389 0.06234 D83 D92 D4 D99 D89 1 0.05879 0.05819 -0.04866 -0.04433 0.03034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.62110541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62968 0.37032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54980 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 0.00000 -0.00000 0.00000 2.49881 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00001 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00001 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00001 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D5 -0.89810 -0.00000 -0.00000 -0.00000 -0.00001 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00001 1.64378 D7 2.86327 0.00000 -0.00000 -0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00001 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22519 D23 2.30569 -0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15227 -0.00000 0.00001 -0.00000 0.00000 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D29 -3.13969 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00001 -0.00001 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 -0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39754 -0.00000 0.00000 0.00001 0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28795 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87683 -0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30128 0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00002 -0.82527 D53 0.05977 0.00000 0.00000 0.00001 0.00002 0.05979 D54 3.06512 -0.00000 0.00000 0.00001 0.00001 3.06513 D55 -2.48637 0.00000 0.00001 0.00001 0.00002 -2.48635 D56 0.51898 -0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 -0.00000 0.00000 0.00001 0.00002 1.22670 D58 -2.05115 -0.00000 0.00000 0.00001 0.00001 -2.05114 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91615 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00001 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74811 -0.00000 -0.00001 -0.00001 -0.00002 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11246 -0.00000 -0.00003 -0.00007 -0.00009 -0.11255 D76 3.01616 -0.00000 -0.00003 -0.00006 -0.00009 3.01607 D77 1.20746 -0.00000 -0.00002 -0.00006 -0.00009 1.20737 D78 -1.94711 -0.00000 -0.00002 -0.00006 -0.00009 -1.94720 D79 -2.72959 -0.00000 -0.00002 -0.00006 -0.00008 -2.72967 D80 0.39903 -0.00000 -0.00002 -0.00006 -0.00008 0.39895 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13711 0.00000 0.00000 0.00001 0.00002 -3.13710 D83 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11801 0.00000 0.00002 -0.00001 0.00001 -3.11799 D86 0.02459 0.00000 0.00002 -0.00001 0.00001 0.02460 D87 0.02618 0.00000 0.00002 -0.00001 0.00001 0.02618 D88 -3.11441 -0.00000 0.00002 -0.00002 -0.00000 -3.11441 D89 -3.13901 -0.00000 -0.00000 -0.00001 -0.00001 -3.13902 D90 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00159 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13830 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00001 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-7.304530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662790 5.297871 7.303270 2 9 0 -1.115645 7.886394 3.839824 3 9 0 3.871888 9.625126 3.880095 4 8 0 3.127777 5.625981 4.908664 5 1 0 3.270913 5.387739 3.971053 6 7 0 5.252062 7.466588 0.949501 7 7 0 4.356814 6.058979 2.460684 8 7 0 4.951663 7.099763 3.082319 9 7 0 2.052667 7.546142 8.478877 10 7 0 -0.381732 9.414890 15.449835 11 6 0 4.559860 6.325024 1.182966 12 6 0 5.477042 7.928102 2.168069 13 6 0 4.940467 7.187590 4.534582 14 6 0 3.542858 6.931892 5.064724 15 6 0 2.414142 8.001718 4.925894 16 6 0 1.062394 7.494061 4.595278 17 6 0 0.109803 8.335920 4.151076 18 6 0 0.327155 9.769160 4.247135 19 6 0 1.611789 10.168330 4.193295 20 6 0 2.643320 9.340766 4.360044 21 6 0 3.073860 7.582659 6.296111 22 6 0 2.299720 6.919817 7.366331 23 6 0 1.022736 5.519450 8.877758 24 6 0 1.327042 6.766047 9.352719 25 6 0 0.954263 7.320380 10.668123 26 6 0 0.241165 6.558298 11.603464 27 6 0 -0.105369 7.092042 12.834270 28 6 0 0.262380 8.406709 13.145984 29 6 0 0.975554 9.178424 12.222377 30 6 0 1.316551 8.633889 10.993325 31 6 0 -0.094505 8.965100 14.422084 32 1 0 4.195765 5.673635 0.401750 33 1 0 5.998606 8.836139 2.433862 34 1 0 0.841130 6.442100 4.726816 35 1 0 -0.509916 10.399819 4.541498 36 1 0 3.695253 8.382457 6.686669 37 1 0 0.469740 4.725217 9.357345 38 1 0 -0.047396 5.538249 11.375029 39 1 0 -0.657001 6.498792 13.554670 40 1 0 1.257285 10.195662 12.470169 41 1 0 1.868292 9.222223 10.270095 42 1 0 5.320267 8.165754 4.818350 43 1 0 5.591553 6.411102 4.945013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139612 0.000000 3 F 5.943347 5.282073 0.000000 4 O 2.826302 4.925294 4.195809 0.000000 5 H 3.701054 5.049989 4.280758 0.977937 0.000000 6 N 7.612923 7.005562 3.892628 4.855450 4.168494 7 N 5.593539 5.932055 3.868757 2.773197 1.977614 8 N 5.646231 6.164806 2.860038 2.972226 2.558475 9 N 2.566861 5.628036 5.364749 4.193959 5.144249 10 N 9.353953 11.733171 12.328680 11.738346 12.701267 11 C 6.848809 6.458183 4.317231 4.052203 3.211436 12 C 6.916424 6.801472 2.896108 4.281316 3.817224 13 C 4.688265 6.135757 2.740766 2.421653 2.518817 14 C 3.348995 4.910510 2.960594 1.379148 1.911668 15 C 3.677938 3.694895 2.419540 2.480664 2.911814 16 C 3.537929 2.338481 3.598080 2.802452 3.115093 17 C 4.645195 1.341892 3.986072 4.126243 4.326292 18 C 5.578199 2.406737 3.566594 5.044505 5.285714 19 C 5.778919 3.573664 2.345466 4.841787 5.065188 20 C 5.095980 4.063944 1.349293 3.786199 4.021393 21 C 2.868055 4.865959 3.262768 2.399272 3.203498 22 C 1.743664 5.003523 4.684469 2.898244 3.849466 23 C 1.713995 5.962875 7.067593 4.494024 5.398833 24 C 2.543326 6.133018 6.678337 4.928694 5.885634 25 C 3.989334 7.157553 7.739620 6.384866 7.345251 26 C 4.701208 7.992426 9.068517 7.349972 8.294773 27 C 6.077615 9.085798 10.119898 8.684343 9.636418 28 C 6.764860 9.422012 10.018473 9.154037 10.116561 29 C 6.303062 8.735540 8.842056 8.410845 9.366019 30 C 4.986522 7.592556 7.623014 7.025037 7.979305 31 C 8.198425 10.685999 11.282794 10.584799 11.547623 32 H 7.361260 6.702815 5.274283 4.631970 3.698245 33 H 7.418205 7.313775 2.690171 4.967032 4.657759 34 H 2.936409 2.588766 4.475945 2.434722 2.754397 35 H 6.194990 2.678910 4.498645 6.013081 6.304048 36 H 3.745099 5.612072 3.074457 3.328887 4.064845 37 H 2.443466 6.553589 8.098394 5.259972 6.107180 38 H 4.422865 7.964563 9.393476 7.204394 8.114966 39 H 6.775223 9.824156 11.130238 9.478384 10.416749 40 H 7.130893 9.243722 8.997279 9.030896 9.970245 41 H 4.923902 7.213647 6.708861 6.577552 7.506566 42 H 5.270362 6.515867 2.260065 3.356429 3.554593 43 H 4.715489 6.955893 3.797532 2.586103 2.716843 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613575 6.142171 0.000000 10 N 15.677857 14.227930 13.666029 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411364 12 C 1.322316 2.198671 1.340903 7.190169 14.592501 13 C 3.609396 2.432173 1.454960 4.901572 12.346230 14 C 4.488022 2.864528 2.437794 3.775501 11.376213 15 C 4.914454 3.691269 3.263634 3.600263 10.980314 16 C 5.553897 4.179611 4.191769 4.008203 11.117395 17 C 6.119531 5.106759 5.110180 4.809193 11.360798 18 C 6.358533 5.761509 5.465213 5.082012 11.230696 19 C 5.574334 5.236780 4.669596 5.043456 11.456504 20 C 4.685071 4.160979 3.461665 4.531481 11.495211 21 C 5.774451 4.321813 3.753371 2.410110 9.954337 22 C 7.084561 5.388696 5.041621 1.300413 8.874604 23 C 9.194336 7.251620 7.177811 2.308104 7.767830 24 C 9.301108 7.561719 7.250321 1.377926 6.863753 25 C 10.627515 8.973880 8.577430 2.459728 5.388564 26 C 11.808514 10.038839 9.751507 3.744385 4.831427 27 C 13.041860 11.339735 10.985180 4.881883 3.509014 28 C 13.211169 11.681261 11.179215 5.072238 2.595965 29 C 12.177711 10.791408 10.181892 4.223543 3.509220 30 C 10.850311 9.416969 8.840339 2.836814 4.832660 31 C 14.571953 13.089494 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167725 33 H 2.153213 3.226270 2.128752 7.333261 14.507212 34 H 5.896950 4.200258 4.475866 4.094470 11.194463 35 H 7.396397 6.845271 6.545871 5.496658 10.953462 36 H 6.014779 4.867767 4.026811 2.570899 9.720123 37 H 10.053734 8.028212 8.068584 3.351863 7.735404 38 H 11.853033 9.956594 9.808056 4.102389 5.634197 39 H 13.955069 12.182294 11.894890 5.848327 3.488703 40 H 12.495275 11.265390 10.552950 4.856234 3.489182 41 H 10.070036 8.785541 8.104081 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945764 12.128545 43 H 4.146495 2.796508 2.086466 5.128375 12.452075 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628706 4.122181 2.682955 1.561346 0.000000 16 C 5.024220 5.056565 3.890637 2.586332 1.481298 17 C 5.714577 5.736365 4.980066 3.819937 2.453980 18 C 6.258354 5.850926 5.294316 4.365695 2.817815 19 C 5.703000 4.905134 4.481226 3.868197 2.423774 20 C 4.781386 3.851020 3.153334 2.666161 1.471651 21 C 5.471207 4.789087 2.596784 1.469617 1.577445 22 C 6.610297 6.175269 3.881243 2.615901 2.671953 23 C 8.507057 8.406091 6.082309 4.783852 4.869794 24 C 8.797186 8.378070 6.037299 4.829518 4.722864 25 C 10.196042 9.647579 7.316268 6.184645 5.963946 26 C 11.282390 10.877382 8.511670 7.334567 7.169046 27 C 12.574004 12.067732 9.713620 8.584932 8.349722 28 C 12.880822 12.162911 9.875576 8.845530 8.506702 29 C 11.952311 11.086740 8.876156 7.929058 7.529464 30 C 10.587401 9.782278 7.545853 6.557557 6.198231 31 C 14.279614 13.501051 11.237134 10.243268 9.869095 32 H 1.080357 3.137542 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138243 5.499734 4.171004 2.766480 2.224052 35 H 7.320268 6.898276 6.326543 5.359595 3.801153 36 H 5.938967 4.878417 2.758576 2.181300 2.210551 37 H 9.279490 9.328303 7.022088 5.721894 5.844135 38 H 11.212670 10.999951 8.625011 7.392707 7.329337 39 H 13.427766 13.012459 10.638048 9.481855 9.281513 40 H 12.381026 11.361402 9.251371 8.409320 7.941524 41 H 9.910308 8.963294 6.817191 5.928379 5.508908 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901897 3.166357 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759554 2.369698 1.346298 0.000000 20 C 2.442330 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735534 4.064908 3.639393 2.650407 22 C 3.088602 4.139922 4.662526 4.592846 3.875153 23 C 4.715961 5.577408 6.323491 6.625953 6.135021 24 C 4.820091 5.568057 6.007117 6.186781 5.769624 25 C 6.076290 6.649536 6.900643 7.103981 6.835695 26 C 7.117916 7.662590 8.026992 8.355928 8.122783 27 C 8.331043 8.774474 9.005162 9.331593 9.188283 28 C 8.636407 8.996481 9.002777 9.223603 9.150633 29 C 7.811354 8.161203 8.023334 8.114854 8.038910 30 C 6.503753 6.954236 6.912223 6.977254 6.801500 31 C 10.003423 10.292289 10.215376 10.439699 10.434628 32 H 5.542350 6.151447 6.821030 6.423008 5.614804 33 H 5.553294 6.154433 6.026926 4.910651 3.901637 34 H 1.082997 2.110183 3.400528 3.842310 3.432881 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477802 4.391680 4.383875 3.707705 2.727289 37 H 5.540308 6.346020 7.181639 7.589411 7.141481 38 H 7.142958 7.748366 8.297456 8.704472 8.420754 39 H 9.177014 9.612004 9.914337 10.307679 10.173990 40 H 8.327697 8.601318 8.286456 8.284507 8.272005 41 H 5.986615 6.428080 6.241017 6.155356 5.961830 42 H 4.316297 5.255773 5.275260 4.260729 2.959180 43 H 4.669946 5.863860 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540363 1.475309 0.000000 26 C 6.102578 4.724578 3.019856 2.507617 1.401478 27 C 7.286681 5.975991 4.404504 3.778793 2.422221 28 C 7.450117 6.306028 5.208855 4.267803 2.792599 29 C 6.486137 5.516874 4.957499 3.765374 2.422496 30 C 5.124162 4.130344 3.776464 2.486067 1.400826 31 C 8.830691 7.726522 6.622710 5.705707 4.230513 32 H 6.296550 7.324845 9.051773 9.462705 10.891167 33 H 5.004230 6.456260 8.791103 8.601126 9.774762 34 H 2.957811 3.053316 4.256122 4.662620 6.006937 35 H 4.884517 5.290004 6.705980 6.302900 7.011582 36 H 1.085515 2.132784 4.487764 3.915230 4.949041 37 H 4.931284 3.482705 1.080099 2.213589 2.947503 38 H 6.302162 4.846374 2.716965 2.736112 2.163106 39 H 8.232907 6.871317 5.064991 4.654487 3.406367 40 H 6.945986 6.153616 5.901474 4.635259 3.406823 41 H 4.464763 3.730823 4.045256 2.677187 2.147297 42 H 2.751386 4.143462 6.476920 6.202058 7.348231 43 H 3.088170 4.117978 6.093900 6.143282 7.421943 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912174 13.231750 13.614578 12.742862 11.368133 33 H 11.064279 12.184780 12.158876 11.007417 9.758429 34 H 6.903748 8.188351 8.664700 7.980537 6.655757 35 H 8.074203 8.937288 8.866008 7.917975 6.934015 36 H 6.279582 7.341860 7.314914 6.218874 4.926330 37 H 2.908175 4.245188 5.286793 5.319334 4.321023 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626643 9.738859 9.746270 8.644169 7.374226 43 H 8.543026 9.754947 9.981908 9.051274 7.732950 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061767 5.527234 6.130956 0.000000 35 H 9.992845 7.849698 7.017698 4.186073 0.000000 36 H 8.633562 6.862101 4.857739 3.968883 5.133708 37 H 6.629221 9.746048 9.767428 4.952515 7.506877 38 H 4.585856 11.765866 11.286039 6.767950 8.399162 39 H 2.674226 14.043843 13.169383 8.954251 9.822266 40 H 2.674246 13.218553 11.182839 8.615215 8.125793 41 H 4.599750 10.742152 8.866515 6.285864 6.313432 42 H 11.053978 5.194374 2.568139 4.800212 6.249699 43 H 11.343238 4.809711 3.514594 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639101 2.235956 0.000000 39 H 8.346242 4.693896 2.458678 0.000000 40 H 6.533014 6.343160 4.959136 4.302032 0.000000 41 H 4.109006 4.797096 4.296790 4.958086 2.482185 42 H 2.485608 7.481135 8.871619 10.715866 8.898241 43 H 3.242771 6.967342 8.596786 10.638530 9.472949 41 42 43 41 H 0.000000 42 H 6.538637 0.000000 43 H 7.079659 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276401 0.0637326 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663134464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000089 0.000036 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3125 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1215 350. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000343 -0.000000015 -0.000001114 2 9 0.000000019 0.000001932 -0.000000108 3 9 0.000000535 0.000001000 0.000001173 4 8 -0.000000404 0.000000897 -0.000000701 5 1 -0.000000181 0.000001127 -0.000000998 6 7 0.000000247 0.000002090 0.000000037 7 7 0.000000039 0.000001748 -0.000000520 8 7 -0.000000020 0.000001282 -0.000000368 9 7 -0.000000093 -0.000000843 -0.000000130 10 7 -0.000000244 -0.000003601 0.000000694 11 6 0.000000097 0.000002231 -0.000000559 12 6 0.000000493 0.000001718 0.000000856 13 6 0.000000055 0.000000599 0.000000182 14 6 0.000000218 0.000000486 -0.000000461 15 6 0.000000108 0.000001007 0.000000396 16 6 0.000000264 0.000001220 -0.000000071 17 6 0.000000598 0.000002101 0.000000190 18 6 0.000000342 0.000001287 0.000000975 19 6 0.000000719 0.000001329 0.000001072 20 6 0.000000631 0.000001311 0.000000733 21 6 -0.000000275 -0.000000080 0.000000116 22 6 -0.000000036 -0.000000134 -0.000000341 23 6 -0.000000542 -0.000000762 -0.000001063 24 6 -0.000000237 -0.000001024 -0.000000493 25 6 -0.000000204 -0.000001542 -0.000000248 26 6 -0.000000579 -0.000001857 -0.000000335 27 6 -0.000000430 -0.000002491 -0.000000475 28 6 -0.000000265 -0.000002542 0.000000244 29 6 -0.000000077 -0.000002336 0.000000813 30 6 -0.000000088 -0.000001672 0.000000428 31 6 -0.000000113 -0.000003051 0.000000420 32 1 0.000000039 0.000002723 -0.000000797 33 1 0.000000502 0.000001431 0.000000780 34 1 -0.000000105 0.000001307 -0.000000619 35 1 0.000000756 0.000001723 0.000001215 36 1 0.000000203 -0.000000180 0.000000361 37 1 -0.000000618 -0.000000875 -0.000001569 38 1 -0.000000746 -0.000001647 -0.000001038 39 1 -0.000000653 -0.000002652 -0.000000729 40 1 0.000000149 -0.000002443 0.000001141 41 1 0.000000057 -0.000001540 0.000000838 42 1 0.000000268 0.000000412 0.000000422 43 1 -0.000000087 0.000000324 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000087 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 86 DE= -5.23D-11 DEPred=-7.30D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00113 0.00176 0.00229 0.00587 Eigenvalues --- 0.00967 0.01239 0.01532 0.01547 0.01735 Eigenvalues --- 0.01811 0.01873 0.01952 0.02014 0.02074 Eigenvalues --- 0.02095 0.02112 0.02143 0.02150 0.02168 Eigenvalues --- 0.02184 0.02208 0.02217 0.02312 0.02352 Eigenvalues --- 0.02441 0.02517 0.02570 0.02632 0.02803 Eigenvalues --- 0.03225 0.03410 0.04145 0.05308 0.05522 Eigenvalues --- 0.05857 0.05981 0.06731 0.06825 0.07456 Eigenvalues --- 0.08374 0.08407 0.09162 0.10273 0.12469 Eigenvalues --- 0.13207 0.14814 0.15464 0.15571 0.15978 Eigenvalues --- 0.16003 0.16018 0.16034 0.16133 0.16209 Eigenvalues --- 0.16631 0.16901 0.17973 0.19242 0.20425 Eigenvalues --- 0.21924 0.22164 0.22740 0.22956 0.23827 Eigenvalues --- 0.23992 0.24127 0.24523 0.24846 0.24904 Eigenvalues --- 0.25417 0.26003 0.27122 0.28513 0.28995 Eigenvalues --- 0.30258 0.30600 0.31105 0.32549 0.32788 Eigenvalues --- 0.33301 0.33628 0.34423 0.34689 0.35006 Eigenvalues --- 0.35069 0.35262 0.35353 0.35388 0.35440 Eigenvalues --- 0.35503 0.35565 0.35664 0.35953 0.36023 Eigenvalues --- 0.36403 0.37507 0.38432 0.39978 0.42394 Eigenvalues --- 0.42830 0.43766 0.45821 0.45846 0.46658 Eigenvalues --- 0.46868 0.47651 0.48890 0.49588 0.50582 Eigenvalues --- 0.50964 0.51787 0.51878 0.52592 0.53724 Eigenvalues --- 0.55247 0.56566 0.57349 0.58562 0.61187 Eigenvalues --- 0.64714 0.68595 1.29935 Eigenvalue 1 is 5.83D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50935 0.50619 0.47893 0.47577 0.06233 D83 D92 D4 D99 D84 1 0.06000 0.05918 -0.05020 -0.04512 0.03081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.49435259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77066 0.22934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 -0.00000 -0.00001 -2.98107 D22 1.22519 0.00000 -0.00000 -0.00000 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15227 0.00000 -0.00000 -0.00000 -0.00001 0.15227 D25 -1.92465 0.00000 -0.00000 -0.00000 -0.00001 -1.92466 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59490 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06959 -0.00000 0.00000 0.00000 0.00000 -0.06959 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 0.00000 0.00001 -2.86869 D48 0.28795 0.00000 0.00000 0.00001 0.00001 0.28796 D49 -0.27983 -0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00001 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82527 0.00000 0.00000 0.00001 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00000 -0.00001 -0.00001 0.05978 D54 3.06513 -0.00000 -0.00000 -0.00001 -0.00001 3.06512 D55 -2.48635 -0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05114 -0.00000 -0.00000 -0.00001 -0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 0.00000 0.00000 -0.00000 0.00000 -2.55907 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11255 0.00000 0.00002 0.00003 0.00005 -0.11250 D76 3.01607 0.00000 0.00002 0.00003 0.00005 3.01612 D77 1.20737 0.00000 0.00002 0.00003 0.00005 1.20742 D78 -1.94720 0.00000 0.00002 0.00003 0.00005 -1.94715 D79 -2.72967 0.00000 0.00002 0.00003 0.00005 -2.72963 D80 0.39895 0.00000 0.00002 0.00003 0.00005 0.39899 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00001 -0.00082 D85 -3.11799 -0.00000 -0.00000 0.00001 0.00001 -3.11798 D86 0.02460 -0.00000 -0.00000 0.00001 0.00001 0.02461 D87 0.02618 -0.00000 -0.00000 0.00002 0.00002 0.02620 D88 -3.11441 0.00000 0.00000 0.00002 0.00002 -3.11439 D89 -3.13902 0.00000 0.00000 0.00000 0.00001 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00429 D91 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D92 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.990888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662879 5.297832 7.303299 2 9 0 -1.115638 7.886445 3.839914 3 9 0 3.871922 9.625119 3.880121 4 8 0 3.127775 5.625973 4.908652 5 1 0 3.270893 5.387738 3.971037 6 7 0 5.251999 7.466600 0.949468 7 7 0 4.356767 6.058983 2.460653 8 7 0 4.951642 7.099753 3.082288 9 7 0 2.052699 7.546125 8.478881 10 7 0 -0.381860 9.414936 15.449767 11 6 0 4.559788 6.325042 1.182933 12 6 0 5.477010 7.928097 2.168037 13 6 0 4.940478 7.187561 4.534553 14 6 0 3.542876 6.931876 5.064719 15 6 0 2.414170 8.001718 4.925922 16 6 0 1.062410 7.494081 4.595328 17 6 0 0.109821 8.335955 4.151146 18 6 0 0.327194 9.769190 4.247208 19 6 0 1.611832 10.168346 4.193348 20 6 0 2.643355 9.340768 4.360080 21 6 0 3.073908 7.582635 6.296122 22 6 0 2.299773 6.919792 7.366345 23 6 0 1.022811 5.519414 8.877780 24 6 0 1.327084 6.766025 9.352728 25 6 0 0.954274 7.320370 10.668118 26 6 0 0.241193 6.558282 11.603468 27 6 0 -0.105376 7.092041 12.834258 28 6 0 0.262320 8.406729 13.145948 29 6 0 0.975477 9.178449 12.222332 30 6 0 1.316509 8.633900 10.993296 31 6 0 -0.094602 8.965135 14.422030 32 1 0 4.195669 5.673667 0.401717 33 1 0 5.998591 8.836125 2.433830 34 1 0 0.841134 6.442123 4.726869 35 1 0 -0.509864 10.399858 4.541590 36 1 0 3.695318 8.382422 6.686676 37 1 0 0.469828 4.725175 9.357371 38 1 0 -0.047328 5.538218 11.375052 39 1 0 -0.656995 6.498786 13.554664 40 1 0 1.257167 10.195704 12.470105 41 1 0 1.868236 9.222240 10.270060 42 1 0 5.320300 8.165715 4.818326 43 1 0 5.591560 6.411056 4.944959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139660 0.000000 3 F 5.943352 5.282079 0.000000 4 O 2.826293 4.925290 4.195807 0.000000 5 H 3.701049 5.049988 4.280759 0.977937 0.000000 6 N 7.612917 7.005551 3.892627 4.855448 4.168492 7 N 5.593532 5.932048 3.868758 2.773196 1.977612 8 N 5.646221 6.164801 2.860036 2.972225 2.558473 9 N 2.566861 5.627983 5.364735 4.193961 5.144248 10 N 9.353954 11.733005 12.328647 11.738351 12.701267 11 C 6.848804 6.458172 4.317232 4.052201 3.211434 12 C 6.916416 6.801465 2.896105 4.281314 3.817222 13 C 4.688250 6.135756 2.740763 2.421652 2.518814 14 C 3.348989 4.910509 2.960591 1.379148 1.911669 15 C 3.677956 3.694895 2.419539 2.480664 2.911816 16 C 3.537962 2.338481 3.598082 2.802451 3.115095 17 C 4.645239 1.341892 3.986075 4.126240 4.326291 18 C 5.578242 2.406737 3.566596 5.044503 5.285712 19 C 5.778953 3.573665 2.345466 4.841786 5.065186 20 C 5.095999 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865958 3.262763 2.399271 3.203498 22 C 1.743664 5.003515 4.684464 2.898243 3.849465 23 C 1.713995 5.962876 7.067591 4.494019 5.398828 24 C 2.543326 6.132972 6.678326 4.928693 5.885632 25 C 3.989335 7.157467 7.739602 6.384868 7.345249 26 C 4.701210 7.992357 9.068504 7.349974 8.294773 27 C 6.077616 9.085699 10.119879 8.684345 9.636417 28 C 6.764862 9.421875 10.018445 9.154042 10.116561 29 C 6.303063 8.735386 8.842024 8.410850 9.366019 30 C 4.986522 7.592424 7.622986 7.025041 7.979305 31 C 8.198426 10.685844 11.282763 10.584804 11.547623 32 H 7.361257 6.702803 5.274284 4.631968 3.698244 33 H 7.418197 7.313769 2.690166 4.967031 4.657758 34 H 2.936436 2.588766 4.475949 2.434722 2.754403 35 H 6.195040 2.678910 4.498645 6.013080 6.304046 36 H 3.745094 5.612071 3.074449 3.328887 4.064845 37 H 2.443465 6.553599 8.098392 5.259964 6.107173 38 H 4.422869 7.964532 9.393470 7.204396 8.114967 39 H 6.775225 9.824068 11.130221 9.478386 10.416748 40 H 7.130893 9.243542 8.997240 9.030902 9.970245 41 H 4.923903 7.213503 6.708829 6.577558 7.506567 42 H 5.270349 6.515871 2.260064 3.356429 3.554592 43 H 4.715460 6.955889 3.797530 2.586099 2.716836 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613576 6.142177 0.000000 10 N 15.677852 14.227933 13.666048 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810723 15.411355 12 C 1.322316 2.198671 1.340903 7.190171 14.592512 13 C 3.609396 2.432173 1.454960 4.901587 12.346270 14 C 4.488020 2.864528 2.437794 3.775504 11.376219 15 C 4.914449 3.691267 3.263632 3.600242 10.980268 16 C 5.553891 4.179609 4.191767 4.008162 11.117304 17 C 6.119519 5.106752 5.110174 4.809147 11.360669 18 C 6.358515 5.761499 5.465204 5.081972 11.230564 19 C 5.574317 5.236770 4.669588 5.043431 11.456413 20 C 4.685062 4.160975 3.461661 4.531461 11.495155 21 C 5.774448 4.321813 3.753371 2.410111 9.954340 22 C 7.084557 5.388695 5.041621 1.300413 8.874605 23 C 9.194330 7.251615 7.177807 2.308104 7.767831 24 C 9.301104 7.561718 7.250325 1.377926 6.863754 25 C 10.627511 8.973881 8.577438 2.459728 5.388565 26 C 11.808511 10.038840 9.751514 3.744386 4.831427 27 C 13.041856 11.339736 10.985190 4.881884 3.509013 28 C 13.211164 11.681264 11.179230 5.072239 2.595965 29 C 12.177707 10.791412 10.181909 4.223543 3.509220 30 C 10.850307 9.416972 8.840354 2.836814 4.832660 31 C 14.571948 13.089497 12.551254 6.476536 1.158051 32 H 2.151853 2.100866 3.129006 8.563819 16.167704 33 H 2.153213 3.226270 2.128752 7.333267 14.507232 34 H 5.896952 4.200262 4.475869 4.094424 11.194369 35 H 7.396378 6.845261 6.545862 5.496616 10.953300 36 H 6.014777 4.867767 4.026811 2.570912 9.720145 37 H 10.053726 8.028204 8.068578 3.351863 7.735407 38 H 11.853031 9.956594 9.808060 4.102391 5.634196 39 H 13.955065 12.182295 11.894899 5.848327 3.488703 40 H 12.495270 11.265394 10.552970 4.856234 3.489182 41 H 10.070032 8.785545 8.104098 2.460022 5.650613 42 H 3.932110 3.305349 2.070268 4.945783 12.128591 43 H 4.146495 2.796505 2.086466 5.128403 12.452150 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122177 2.682956 1.561347 0.000000 16 C 5.024216 5.056561 3.890637 2.586332 1.481298 17 C 5.714565 5.736357 4.980065 3.819936 2.453979 18 C 6.258338 5.850913 5.294314 4.365694 2.817814 19 C 5.702984 4.905120 4.481226 3.868197 2.423775 20 C 4.781379 3.851012 3.153334 2.666161 1.471651 21 C 5.471205 4.789085 2.596785 1.469616 1.577445 22 C 6.610293 6.175267 3.881246 2.615900 2.671950 23 C 8.507050 8.406087 6.082306 4.783849 4.869794 24 C 8.797180 8.378071 6.037310 4.829519 4.722849 25 C 10.196035 9.647583 7.316289 6.184648 5.963920 26 C 11.282384 10.877386 8.511687 7.334570 7.169027 27 C 12.573997 12.067738 9.713644 8.584936 8.349695 28 C 12.880814 12.162920 9.875609 8.845535 8.506663 29 C 11.952303 11.086751 8.876194 7.929064 7.529418 30 C 10.587394 9.782287 7.545887 6.557562 6.198189 31 C 14.279605 13.501062 11.237171 10.243274 9.869051 32 H 1.080357 3.137543 4.463960 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071643 4.444641 34 H 5.138246 5.499735 4.171005 2.766480 2.224051 35 H 7.320251 6.898262 6.326542 5.359595 3.801153 36 H 5.938965 4.878416 2.758578 2.181299 2.210550 37 H 9.279482 9.328296 7.022082 5.721889 5.844137 38 H 11.212667 10.999953 8.625020 7.392710 7.329331 39 H 13.427760 13.012464 10.638069 9.481859 9.281489 40 H 12.381017 11.361414 9.251416 8.409327 7.941469 41 H 9.910301 8.963305 6.817230 5.928386 5.508859 42 H 4.145182 2.665530 1.087004 2.177683 2.912742 43 H 3.901895 3.166359 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635652 3.735535 4.064911 3.639398 2.650409 22 C 3.088593 4.139917 4.662526 4.592850 3.875152 23 C 4.715959 5.577412 6.323502 6.625965 6.135024 24 C 4.820059 5.568021 6.007088 6.186765 5.769610 25 C 6.076236 6.649469 6.900582 7.103942 6.835667 26 C 7.117874 7.662537 8.026947 8.355901 8.122763 27 C 8.330986 8.774399 9.005092 9.331547 9.188253 28 C 8.636328 8.996373 9.002671 9.223530 9.150586 29 C 7.811264 8.161079 8.023207 8.114766 8.038854 30 C 6.503672 6.954128 6.912115 6.977180 6.801452 31 C 10.003337 10.292168 10.215254 10.439615 10.434575 32 H 5.542345 6.151434 6.821012 6.422991 5.614797 33 H 5.553290 6.154425 6.026914 4.910638 3.901629 34 H 1.082997 2.110184 3.400527 3.842312 3.432882 35 H 3.304311 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391681 4.383878 3.707711 2.727289 37 H 5.540311 6.346032 7.181657 7.589428 7.141487 38 H 7.142939 7.748345 8.297443 8.704468 8.420749 39 H 9.176964 9.611938 9.914278 10.307641 10.173964 40 H 8.327593 8.601172 8.286302 8.284397 8.271937 41 H 5.986524 6.427958 6.240890 6.155265 5.961772 42 H 4.316300 5.255778 5.275265 4.260735 2.959185 43 H 4.669945 5.863858 6.283110 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124164 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324841 9.051766 9.462696 10.891155 33 H 5.004229 6.456260 8.791100 8.601130 9.774771 34 H 2.957804 3.053299 4.256109 4.662578 6.006876 35 H 4.884521 5.290006 6.705995 6.302870 7.011511 36 H 1.085515 2.132787 4.487766 3.915239 4.949056 37 H 4.931284 3.482704 1.080099 2.213589 2.947504 38 H 6.302166 4.846377 2.716969 2.736114 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751389 4.143466 6.476920 6.202073 7.348256 43 H 3.088173 4.117983 6.093896 6.143304 7.421982 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231736 13.614561 12.742844 11.368117 33 H 11.064287 12.184791 12.158892 11.007436 9.758445 34 H 6.903697 8.188287 8.664618 7.980445 6.655673 35 H 8.074150 8.937204 8.865879 7.917820 6.933885 36 H 6.279594 7.341874 7.314933 6.218897 4.926352 37 H 2.908179 4.245192 5.286796 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626663 9.738886 9.746309 8.644214 7.374266 43 H 8.543058 9.754991 9.981970 9.051345 7.733012 31 32 33 34 35 31 C 0.000000 32 H 15.026954 0.000000 33 H 13.448442 4.169070 0.000000 34 H 10.061677 5.527238 6.130957 0.000000 35 H 9.992696 7.849680 7.017685 4.186072 0.000000 36 H 8.633582 6.862100 4.857738 3.968876 5.133712 37 H 6.629224 9.746038 9.767423 4.952508 7.506902 38 H 4.585855 11.765860 11.286044 6.767921 8.399148 39 H 2.674226 14.043830 13.169393 8.954193 9.822195 40 H 2.674246 13.218532 11.182861 8.615113 8.125603 41 H 4.599749 10.742136 8.866533 6.285774 6.313280 42 H 11.054021 5.194374 2.568141 4.800215 6.249703 43 H 11.343308 4.809709 3.514598 4.755531 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639109 2.235962 0.000000 39 H 8.346254 4.693899 2.458677 0.000000 40 H 6.533040 6.343162 4.959136 4.302033 0.000000 41 H 4.109034 4.797097 4.296791 4.958086 2.482184 42 H 2.485611 7.481131 8.871631 10.715891 8.898294 43 H 3.242776 6.967332 8.596802 10.638569 9.473032 41 42 43 41 H 0.000000 42 H 6.538685 0.000000 43 H 7.079731 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276425 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3679544781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000040 -0.000012 0.000010 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1183 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 1243. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000359 -0.000000064 -0.000001178 2 9 0.000000086 0.000001983 -0.000000096 3 9 0.000000516 0.000001066 0.000001092 4 8 -0.000000236 0.000000894 -0.000000736 5 1 -0.000000222 0.000001177 -0.000001049 6 7 0.000000316 0.000002151 0.000000002 7 7 -0.000000029 0.000001801 -0.000000488 8 7 0.000000059 0.000001173 -0.000000233 9 7 -0.000000081 -0.000000712 0.000000131 10 7 -0.000000175 -0.000003623 0.000000692 11 6 0.000000227 0.000002377 -0.000000494 12 6 0.000000376 0.000001564 0.000000609 13 6 -0.000000033 0.000000657 0.000000087 14 6 0.000000101 0.000000319 -0.000000348 15 6 0.000000200 0.000001093 0.000000370 16 6 0.000000075 0.000001196 -0.000000130 17 6 0.000000619 0.000001873 0.000000293 18 6 0.000000454 0.000001542 0.000000859 19 6 0.000000591 0.000001346 0.000001255 20 6 0.000000673 0.000001141 0.000000737 21 6 -0.000000106 0.000000078 0.000000085 22 6 -0.000000226 -0.000000318 -0.000000367 23 6 -0.000000624 -0.000000665 -0.000000950 24 6 -0.000000242 -0.000000938 -0.000000556 25 6 -0.000000312 -0.000001494 -0.000000161 26 6 -0.000000479 -0.000001906 -0.000000675 27 6 -0.000000467 -0.000002250 -0.000000334 28 6 -0.000000259 -0.000002727 0.000000243 29 6 -0.000000078 -0.000002280 0.000000762 30 6 -0.000000062 -0.000001894 0.000000374 31 6 -0.000000201 -0.000003019 0.000000530 32 1 0.000000068 0.000002698 -0.000000788 33 1 0.000000510 0.000001422 0.000000800 34 1 -0.000000085 0.000001304 -0.000000640 35 1 0.000000719 0.000001656 0.000001148 36 1 0.000000190 -0.000000170 0.000000448 37 1 -0.000000716 -0.000000844 -0.000001449 38 1 -0.000000644 -0.000001722 -0.000001160 39 1 -0.000000628 -0.000002619 -0.000000711 40 1 0.000000164 -0.000002476 0.000001175 41 1 0.000000138 -0.000001516 0.000000733 42 1 0.000000206 0.000000430 0.000000445 43 1 -0.000000021 0.000000295 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000051 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 87 DE= 2.50D-11 DEPred=-2.99D-11 R=-8.36D-01 Trust test=-8.36D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00113 0.00166 0.00252 0.00652 Eigenvalues --- 0.00963 0.01105 0.01529 0.01547 0.01731 Eigenvalues --- 0.01801 0.01842 0.01953 0.02008 0.02074 Eigenvalues --- 0.02095 0.02120 0.02147 0.02165 0.02183 Eigenvalues --- 0.02185 0.02209 0.02218 0.02308 0.02366 Eigenvalues --- 0.02431 0.02518 0.02578 0.02617 0.02812 Eigenvalues --- 0.03201 0.03355 0.04172 0.05300 0.05518 Eigenvalues --- 0.05827 0.05974 0.06704 0.06786 0.07462 Eigenvalues --- 0.08376 0.08448 0.09104 0.09440 0.11917 Eigenvalues --- 0.13080 0.14571 0.15471 0.15576 0.15979 Eigenvalues --- 0.16002 0.16018 0.16042 0.16117 0.16190 Eigenvalues --- 0.16676 0.16868 0.17976 0.19130 0.20355 Eigenvalues --- 0.21954 0.22218 0.22723 0.22988 0.23795 Eigenvalues --- 0.23925 0.24106 0.24553 0.24802 0.24908 Eigenvalues --- 0.25233 0.26002 0.26988 0.28533 0.29176 Eigenvalues --- 0.30076 0.30569 0.31153 0.32462 0.32721 Eigenvalues --- 0.33417 0.33612 0.34402 0.34663 0.35006 Eigenvalues --- 0.35082 0.35269 0.35362 0.35392 0.35442 Eigenvalues --- 0.35521 0.35572 0.35669 0.35954 0.36023 Eigenvalues --- 0.36576 0.37503 0.38417 0.40091 0.42393 Eigenvalues --- 0.42817 0.44201 0.45711 0.45864 0.46601 Eigenvalues --- 0.46920 0.47665 0.48729 0.49603 0.50230 Eigenvalues --- 0.50973 0.51851 0.52102 0.52626 0.53880 Eigenvalues --- 0.55311 0.56496 0.57558 0.58617 0.61215 Eigenvalues --- 0.64754 0.68628 1.30024 Eigenvalue 1 is 7.18D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50364 0.50345 0.47813 0.47794 0.06104 D90 D83 D4 D99 D25 1 0.06085 0.05972 -0.05048 -0.04734 0.04423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.88103098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18471 0.81529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015808 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 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95051 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00001 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00001 -0.00001 2.09902 A54 2.25193 0.00000 -0.00000 0.00001 0.00001 2.25194 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00878 0.00000 0.00000 -0.00000 -0.00000 0.00878 D2 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00001 0.00001 -0.00849 D4 3.13787 0.00000 0.00000 0.00003 0.00003 3.13790 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00001 0.00001 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00001 0.00001 0.00038 D20 -0.82765 -0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98107 -0.00000 0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 0.00000 0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 0.00000 -0.00002 -0.00001 2.30567 D24 0.15227 0.00000 0.00000 -0.00002 -0.00002 0.15225 D25 -1.92466 0.00000 0.00000 -0.00002 -0.00002 -1.92467 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00001 -0.00001 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00001 0.00001 -0.00038 D29 -3.13969 -0.00000 -0.00001 0.00001 -0.00000 -3.13969 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00001 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00001 0.00000 0.81833 D35 -0.48577 0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00001 0.00000 -0.86349 D37 2.92052 -0.00000 -0.00000 0.00001 0.00000 2.92052 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06959 0.00000 -0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 -0.00000 0.00000 -0.00001 -0.00001 0.07447 D44 2.66976 -0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 0.00000 -0.00001 -0.00000 -2.39754 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19775 D47 -2.86869 0.00000 -0.00001 0.00001 0.00000 -2.86869 D48 0.28796 0.00000 -0.00001 0.00001 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00001 0.00001 0.00000 2.87683 D51 2.30128 0.00000 -0.00001 0.00001 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00001 0.00001 0.00000 -0.82526 D53 0.05978 -0.00000 0.00001 -0.00001 0.00000 0.05978 D54 3.06512 -0.00000 0.00001 -0.00001 -0.00000 3.06512 D55 -2.48636 0.00000 0.00001 -0.00001 0.00000 -2.48636 D56 0.51898 0.00000 0.00001 -0.00001 -0.00000 0.51898 D57 1.22669 -0.00000 0.00001 -0.00001 0.00000 1.22669 D58 -2.05115 -0.00000 0.00001 -0.00001 -0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20717 D60 -2.55907 -0.00000 -0.00000 0.00000 0.00000 -2.55907 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00001 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00001 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00001 0.50655 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 -0.00000 0.00001 0.00001 -2.43676 D71 -0.26981 0.00000 0.00000 -0.00001 -0.00001 -0.26981 D72 2.65755 0.00000 0.00000 -0.00001 -0.00001 2.65754 D73 2.74810 -0.00000 -0.00001 0.00001 0.00000 2.74810 D74 -0.25173 -0.00000 -0.00001 0.00001 0.00001 -0.25173 D75 -0.11250 -0.00000 -0.00004 0.00009 0.00005 -0.11245 D76 3.01612 -0.00000 -0.00004 0.00009 0.00005 3.01617 D77 1.20742 -0.00000 -0.00004 0.00008 0.00004 1.20747 D78 -1.94715 -0.00000 -0.00004 0.00009 0.00005 -1.94710 D79 -2.72963 -0.00000 -0.00004 0.00008 0.00004 -2.72959 D80 0.39899 -0.00000 -0.00004 0.00008 0.00004 0.39903 D81 0.00697 0.00000 0.00000 -0.00001 -0.00001 0.00696 D82 -3.13711 0.00000 0.00001 -0.00001 0.00000 -3.13711 D83 -3.13993 -0.00000 -0.00000 -0.00003 -0.00004 -3.13997 D84 -0.00082 0.00000 0.00000 -0.00003 -0.00002 -0.00085 D85 -3.11798 -0.00000 -0.00001 -0.00028 -0.00028 -3.11827 D86 0.02461 -0.00000 -0.00001 -0.00027 -0.00028 0.02433 D87 0.02620 -0.00000 -0.00001 -0.00028 -0.00030 0.02590 D88 -3.11439 -0.00000 -0.00002 -0.00028 -0.00029 -3.11468 D89 -3.13901 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00429 -0.00000 -0.00000 -0.00003 -0.00003 0.00425 D91 0.00159 0.00000 -0.00000 -0.00002 -0.00002 0.00157 D92 -3.13830 0.00000 0.00000 -0.00004 -0.00004 -3.13834 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D94 -0.00163 0.00000 0.00000 0.00001 0.00001 -0.00162 D95 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D96 3.14094 -0.00000 -0.00000 0.00001 0.00001 3.14096 D97 -0.00086 -0.00000 -0.00000 0.00001 0.00001 -0.00085 D98 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 -0.00000 -0.00000 0.00003 0.00003 3.13908 D100 -0.00166 -0.00000 -0.00000 0.00002 0.00002 -0.00164 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00001 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D105 0.00071 -0.00000 -0.00000 -0.00001 -0.00001 0.00071 D106 -3.14146 0.00000 0.00000 -0.00001 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000891 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-5.779728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663040 5.297781 7.303353 2 9 0 -1.115656 7.886326 3.840003 3 9 0 3.871860 9.625133 3.880101 4 8 0 3.127841 5.625974 4.908663 5 1 0 3.270947 5.387740 3.971046 6 7 0 5.251922 7.466649 0.949431 7 7 0 4.356776 6.059004 2.460641 8 7 0 4.951631 7.099795 3.082259 9 7 0 2.052720 7.546126 8.478880 10 7 0 -0.381935 9.414985 15.449718 11 6 0 4.559756 6.325068 1.182915 12 6 0 5.476948 7.928156 2.167994 13 6 0 4.940494 7.187608 4.534524 14 6 0 3.542909 6.931891 5.064718 15 6 0 2.414171 8.001699 4.925939 16 6 0 1.062418 7.494025 4.595374 17 6 0 0.109797 8.335870 4.151207 18 6 0 0.327135 9.769112 4.247259 19 6 0 1.611761 10.168299 4.193368 20 6 0 2.643310 9.340753 4.360085 21 6 0 3.073945 7.582640 6.296127 22 6 0 2.299841 6.919780 7.366363 23 6 0 1.022947 5.519367 8.877823 24 6 0 1.327137 6.766010 9.352739 25 6 0 0.954287 7.320373 10.668112 26 6 0 0.240945 6.558389 11.603348 27 6 0 -0.105643 7.092158 12.834128 28 6 0 0.262286 8.406756 13.145920 29 6 0 0.975693 9.178377 12.222414 30 6 0 1.316746 8.633816 10.993389 31 6 0 -0.094658 8.965174 14.421990 32 1 0 4.195639 5.673679 0.401709 33 1 0 5.998504 8.836202 2.433772 34 1 0 0.841173 6.442061 4.726926 35 1 0 -0.509931 10.399760 4.541662 36 1 0 3.695339 8.382446 6.686668 37 1 0 0.470030 4.725095 9.357435 38 1 0 -0.047785 5.538403 11.374847 39 1 0 -0.657466 6.498983 13.554444 40 1 0 1.257560 10.195564 12.470263 41 1 0 1.868665 9.222080 10.270238 42 1 0 5.320300 8.165772 4.818286 43 1 0 5.591602 6.411120 4.944919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139700 0.000000 3 F 5.943359 5.282081 0.000000 4 O 2.826286 4.925291 4.195804 0.000000 5 H 3.701044 5.049990 4.280755 0.977937 0.000000 6 N 7.612909 7.005540 3.892614 4.855443 4.168487 7 N 5.593527 5.932054 3.868757 2.773195 1.977611 8 N 5.646213 6.164802 2.860033 2.972223 2.558471 9 N 2.566860 5.627924 5.364728 4.193962 5.144246 10 N 9.353959 11.732887 12.328624 11.738355 12.701266 11 C 6.848798 6.458169 4.317226 4.052198 3.211430 12 C 6.916407 6.801456 2.896092 4.281310 3.817218 13 C 4.688237 6.135758 2.740762 2.421651 2.518813 14 C 3.348986 4.910510 2.960588 1.379149 1.911670 15 C 3.677971 3.694895 2.419540 2.480663 2.911815 16 C 3.537992 2.338481 3.598083 2.802452 3.115096 17 C 4.645275 1.341892 3.986077 4.126241 4.326292 18 C 5.578275 2.406738 3.566597 5.044502 5.285712 19 C 5.778978 3.573664 2.345467 4.841783 5.065183 20 C 5.096016 4.063948 1.349293 3.786197 4.021392 21 C 2.868054 4.865956 3.262764 2.399272 3.203498 22 C 1.743664 5.003504 4.684464 2.898242 3.849463 23 C 1.713994 5.962865 7.067591 4.494016 5.398823 24 C 2.543327 6.132912 6.678321 4.928695 5.885631 25 C 3.989337 7.157377 7.739590 6.384871 7.345248 26 C 4.701217 7.992078 9.068462 7.349991 8.294779 27 C 6.077623 9.085434 10.119837 8.684360 9.636421 28 C 6.764867 9.421765 10.018426 9.154045 10.116561 29 C 6.303065 8.735443 8.842034 8.410842 9.366013 30 C 4.986523 7.592513 7.623004 7.025031 7.979299 31 C 8.198431 10.685729 11.282741 10.584808 11.547622 32 H 7.361253 6.702800 5.274279 4.631965 3.698241 33 H 7.418187 7.313756 2.690147 4.967027 4.657754 34 H 2.936464 2.588767 4.475950 2.434723 2.754406 35 H 6.195074 2.678914 4.498645 6.013078 6.304046 36 H 3.745090 5.612069 3.074451 3.328888 4.064846 37 H 2.443460 6.553613 8.098396 5.259954 6.107162 38 H 4.422881 7.964105 9.393412 7.204429 8.114982 39 H 6.775232 9.823697 11.130163 9.478408 10.416756 40 H 7.130894 9.243707 8.997269 9.030885 9.970235 41 H 4.923902 7.213760 6.708882 6.577536 7.506555 42 H 5.270339 6.515877 2.260067 3.356429 3.554592 43 H 4.715435 6.955889 3.797530 2.586095 2.716832 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181308 6.613577 6.142183 0.000000 10 N 15.677840 14.227934 13.666055 7.616611 0.000000 11 C 1.355293 1.320823 2.088367 7.810717 15.411345 12 C 1.322316 2.198671 1.340903 7.190171 14.592511 13 C 3.609396 2.432173 1.454960 4.901604 12.346292 14 C 4.488015 2.864529 2.437793 3.775506 11.376220 15 C 4.914440 3.691270 3.263632 3.600220 10.980233 16 C 5.553881 4.179614 4.191768 4.008121 11.117240 17 C 6.119506 5.106757 5.110175 4.809096 11.360574 18 C 6.358501 5.761503 5.465204 5.081921 11.230462 19 C 5.574299 5.236770 4.669584 5.043397 11.456340 20 C 4.685048 4.160977 3.461658 4.531440 11.495111 21 C 5.774444 4.321815 3.753371 2.410112 9.954336 22 C 7.084551 5.388694 5.041621 1.300412 8.874604 23 C 9.194321 7.251611 7.177805 2.308103 7.767839 24 C 9.301098 7.561719 7.250331 1.377927 6.863756 25 C 10.627503 8.973883 8.577446 2.459727 5.388566 26 C 11.808504 10.038852 9.751546 3.744390 4.831427 27 C 13.041847 11.339746 10.985219 4.881886 3.509013 28 C 13.211154 11.681266 11.179238 5.072238 2.595965 29 C 12.177696 10.791405 10.181897 4.223539 3.509220 30 C 10.850299 9.416965 8.840339 2.836809 4.832661 31 C 14.571937 13.089499 12.551262 6.476534 1.158051 32 H 2.151854 2.100866 3.129006 8.563810 16.167688 33 H 2.153213 3.226270 2.128753 7.333269 14.507234 34 H 5.896945 4.200268 4.475870 4.094382 11.194308 35 H 7.396365 6.845265 6.545861 5.496553 10.953166 36 H 6.014776 4.867771 4.026814 2.570924 9.720151 37 H 10.053713 8.028194 8.068568 3.351863 7.735426 38 H 11.853030 9.956618 9.808115 4.102402 5.634193 39 H 13.955056 12.182310 11.894940 5.848330 3.488703 40 H 12.495258 11.265381 10.552941 4.856227 3.489183 41 H 10.070025 8.785531 8.104062 2.460013 5.650613 42 H 3.932109 3.305350 2.070268 4.945805 12.128618 43 H 4.146499 2.796501 2.086466 5.128431 12.452194 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058399 3.622715 1.516490 0.000000 15 C 4.628699 4.122169 2.682958 1.561345 0.000000 16 C 5.024212 5.056553 3.890639 2.586332 1.481297 17 C 5.714561 5.736347 4.980068 3.819937 2.453980 18 C 6.258333 5.850901 5.294315 4.365692 2.817814 19 C 5.702975 4.905105 4.481225 3.868194 2.423774 20 C 4.781373 3.851000 3.153334 2.666159 1.471652 21 C 5.471203 4.789081 2.596788 1.469616 1.577444 22 C 6.610289 6.175263 3.881249 2.615900 2.671945 23 C 8.507043 8.406081 6.082307 4.783848 4.869791 24 C 8.797174 8.378072 6.037325 4.829523 4.722831 25 C 10.196028 9.647584 7.316309 6.184651 5.963893 26 C 11.282375 10.877403 8.511754 7.334586 7.168950 27 C 12.573986 12.067752 9.713704 8.584949 8.349622 28 C 12.880805 12.162920 9.875631 8.845538 8.506631 29 C 11.952297 11.086736 8.876174 7.929055 7.529432 30 C 10.587390 9.782272 7.545860 6.557552 6.198215 31 C 14.279595 13.501061 11.237193 10.243275 9.869017 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152846 1.080373 2.872352 4.071637 4.444630 34 H 5.138245 5.499730 4.171007 2.766481 2.224050 35 H 7.320248 6.898250 6.326540 5.359591 3.801150 36 H 5.938966 4.878415 2.758582 2.181300 2.210549 37 H 9.279469 9.328285 7.022072 5.721884 5.844141 38 H 11.212659 10.999988 8.625127 7.392741 7.329220 39 H 13.427746 13.012487 10.638154 9.481878 9.281390 40 H 12.381012 11.361387 9.251365 8.409309 7.941513 41 H 9.910302 8.963275 6.817157 5.928364 5.508942 42 H 4.145182 2.665530 1.087004 2.177684 2.912747 43 H 3.901895 3.166364 1.093298 2.117238 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442332 2.733515 2.358154 1.332937 0.000000 21 C 2.635651 3.735534 4.064909 3.639397 2.650409 22 C 3.088584 4.139907 4.662518 4.592846 3.875150 23 C 4.715952 5.577404 6.323497 6.625964 6.135025 24 C 4.820022 5.567973 6.007042 6.186736 5.769594 25 C 6.076182 6.649395 6.900507 7.103891 6.835638 26 C 7.117719 7.662314 8.026719 8.355740 8.122670 27 C 8.330842 8.774187 9.004870 9.331391 9.188163 28 C 8.636268 8.996285 9.002576 9.223465 9.150547 29 C 7.811293 8.161126 8.023259 8.114808 8.038876 30 C 6.503722 6.954204 6.912199 6.977246 6.801489 31 C 10.003274 10.292076 10.215154 10.439545 10.434533 32 H 5.542342 6.151430 6.821008 6.422983 5.614792 33 H 5.553279 6.154412 6.026897 4.910619 3.901612 34 H 1.082997 2.110184 3.400527 3.842310 3.432883 35 H 3.304310 2.190014 1.088609 2.162513 3.331276 36 H 3.477798 4.391679 4.383875 3.707710 2.727289 37 H 5.540318 6.346045 7.181673 7.589441 7.141496 38 H 7.142707 7.748008 8.297106 8.704233 8.420614 39 H 9.176766 9.611645 9.913973 10.307425 10.173840 40 H 8.327681 8.601309 8.286455 8.284515 8.272001 41 H 5.986676 6.428182 6.241140 6.155459 5.961884 42 H 4.316305 5.255784 5.275270 4.260740 2.959189 43 H 4.669944 5.863858 6.283109 5.524524 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614014 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540367 1.475310 0.000000 26 C 6.102587 4.724585 3.019863 2.507620 1.401479 27 C 7.286687 5.975996 4.404513 3.778796 2.422222 28 C 7.450117 6.306029 5.208864 4.267806 2.792602 29 C 6.486132 5.516871 4.957506 3.765376 2.422497 30 C 5.124157 4.130341 3.776470 2.486069 1.400827 31 C 8.830690 7.726522 6.622719 5.705710 4.230515 32 H 6.296546 7.324836 9.051757 9.462686 10.891143 33 H 5.004224 6.456256 8.791096 8.601132 9.774775 34 H 2.957801 3.053286 4.256096 4.662537 6.006822 35 H 4.884514 5.289992 6.705986 6.302811 7.011416 36 H 1.085515 2.132790 4.487768 3.915250 4.949067 37 H 4.931282 3.482703 1.080099 2.213592 2.947515 38 H 6.302181 4.846390 2.716975 2.736119 2.163109 39 H 8.232915 6.871323 5.064999 4.654489 3.406367 40 H 6.945975 6.153609 5.901481 4.635260 3.406824 41 H 4.464752 3.730816 4.045261 2.677188 2.147297 42 H 2.751394 4.143472 6.476924 6.202092 7.348281 43 H 3.088175 4.117987 6.093896 6.143329 7.422019 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415946 2.790738 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722522 32 H 11.912138 13.231710 13.614546 12.742842 11.368118 33 H 11.064314 12.184815 12.158895 11.007417 9.758425 34 H 6.903548 8.188150 8.664559 7.980467 6.655713 35 H 8.073869 8.936927 8.865756 7.917879 6.933981 36 H 6.279631 7.341905 7.314941 6.218879 4.926331 37 H 2.908190 4.245206 5.286814 5.319353 4.321038 38 H 1.084412 2.132371 3.385306 3.874957 3.404268 39 H 2.148824 1.084075 2.156950 3.408909 3.874794 40 H 3.874802 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874015 3.393339 2.147161 1.083336 42 H 8.626737 9.738954 9.746336 8.644194 7.374239 43 H 8.543178 9.755103 9.982013 9.051313 7.732966 31 32 33 34 35 31 C 0.000000 32 H 15.026938 0.000000 33 H 13.448444 4.169071 0.000000 34 H 10.061617 5.527238 6.130949 0.000000 35 H 9.992566 7.849678 7.017667 4.186071 0.000000 36 H 8.633589 6.862101 4.857735 3.968872 5.133703 37 H 6.629243 9.746025 9.767413 4.952508 7.506918 38 H 4.585853 11.765827 11.286094 6.767694 8.398737 39 H 2.674226 14.043795 13.169429 8.954006 9.821816 40 H 2.674247 13.218538 11.182825 8.615186 8.125788 41 H 4.599749 10.742151 8.866491 6.285901 6.313575 42 H 11.054047 5.194375 2.568140 4.800219 6.249706 43 H 11.343352 4.809708 3.514606 4.755529 7.300725 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639170 2.235967 0.000000 39 H 8.346298 4.693911 2.458672 0.000000 40 H 6.533003 6.343180 4.959135 4.302033 0.000000 41 H 4.108977 4.797110 4.296792 4.958085 2.482183 42 H 2.485618 7.481127 8.871747 10.715984 8.898239 43 H 3.242782 6.967315 8.596993 10.638726 9.472948 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079603 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276441 0.0637331 0.0619466 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3693607994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000252 -0.000175 0.000117 Rot= 1.000000 0.000004 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000000050 -0.000001324 2 9 0.000000122 0.000002059 -0.000000057 3 9 0.000000599 0.000001195 0.000001014 4 8 -0.000000121 0.000001301 -0.000000444 5 1 -0.000000152 0.000001163 -0.000001226 6 7 0.000000313 0.000002152 0.000000006 7 7 -0.000000112 0.000001869 -0.000000351 8 7 0.000000012 0.000001032 -0.000000019 9 7 -0.000000096 -0.000000463 0.000000526 10 7 -0.000000152 -0.000003651 0.000000620 11 6 0.000000528 0.000002739 -0.000000494 12 6 0.000000314 0.000001288 0.000000123 13 6 -0.000000021 0.000000764 -0.000000010 14 6 -0.000000265 -0.000000863 -0.000000132 15 6 0.000000617 0.000002087 0.000000089 16 6 0.000000056 0.000001033 -0.000000133 17 6 0.000000613 0.000001790 0.000000383 18 6 0.000000435 0.000001404 0.000000764 19 6 0.000000725 0.000001837 0.000001433 20 6 0.000000268 0.000000464 0.000000791 21 6 -0.000000161 0.000000012 -0.000000019 22 6 -0.000000310 -0.000000455 -0.000000393 23 6 -0.000000796 -0.000000783 -0.000000888 24 6 -0.000000163 -0.000000736 -0.000000767 25 6 -0.000000500 -0.000001421 0.000000070 26 6 -0.000000364 -0.000002087 -0.000001011 27 6 -0.000000502 -0.000001986 -0.000000146 28 6 -0.000000234 -0.000003131 0.000000132 29 6 -0.000000078 -0.000002164 0.000000564 30 6 -0.000000001 -0.000002123 0.000000287 31 6 -0.000000283 -0.000002863 0.000000831 32 1 0.000000069 0.000002694 -0.000000744 33 1 0.000000497 0.000001441 0.000000829 34 1 -0.000000097 0.000001317 -0.000000658 35 1 0.000000640 0.000001619 0.000001051 36 1 0.000000137 -0.000000199 0.000000547 37 1 -0.000000887 -0.000000611 -0.000001085 38 1 -0.000000425 -0.000001904 -0.000001394 39 1 -0.000000582 -0.000002589 -0.000000720 40 1 0.000000162 -0.000002478 0.000001228 41 1 0.000000258 -0.000001510 0.000000586 42 1 0.000000128 0.000000482 0.000000453 43 1 0.000000030 0.000000323 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 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 0.000000844 RMS 0.000000189 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 52 88 DE= 1.06D-10 DEPred=-5.78D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 5.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00137 0.00197 0.00275 0.00557 Eigenvalues --- 0.00995 0.01192 0.01530 0.01558 0.01727 Eigenvalues --- 0.01796 0.01841 0.01948 0.01997 0.02084 Eigenvalues --- 0.02100 0.02124 0.02145 0.02159 0.02169 Eigenvalues --- 0.02185 0.02208 0.02218 0.02309 0.02359 Eigenvalues --- 0.02443 0.02517 0.02579 0.02607 0.02814 Eigenvalues --- 0.03223 0.03380 0.04100 0.05290 0.05506 Eigenvalues --- 0.05857 0.05984 0.06654 0.06789 0.07437 Eigenvalues --- 0.08261 0.08415 0.09124 0.09737 0.12213 Eigenvalues --- 0.13118 0.14543 0.15496 0.15544 0.15976 Eigenvalues --- 0.16001 0.16019 0.16022 0.16091 0.16222 Eigenvalues --- 0.16729 0.16915 0.17981 0.19334 0.20315 Eigenvalues --- 0.21943 0.22208 0.22783 0.22994 0.23814 Eigenvalues --- 0.23911 0.24112 0.24488 0.24815 0.24939 Eigenvalues --- 0.25210 0.25994 0.27000 0.28521 0.29392 Eigenvalues --- 0.30045 0.30706 0.31111 0.32501 0.32726 Eigenvalues --- 0.33411 0.33654 0.34399 0.34707 0.35008 Eigenvalues --- 0.35080 0.35265 0.35361 0.35394 0.35443 Eigenvalues --- 0.35519 0.35572 0.35673 0.35963 0.36031 Eigenvalues --- 0.36666 0.37564 0.38561 0.40090 0.42415 Eigenvalues --- 0.42890 0.44007 0.45734 0.45863 0.46664 Eigenvalues --- 0.46947 0.47628 0.48701 0.49633 0.50373 Eigenvalues --- 0.51007 0.51800 0.52271 0.52606 0.53858 Eigenvalues --- 0.55325 0.56604 0.57475 0.58626 0.61332 Eigenvalues --- 0.64741 0.68605 1.29965 Eigenvalue 1 is 9.20D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50915 0.50232 0.47463 0.46780 0.06236 D75 D76 D83 D92 D77 1 0.06167 0.06048 0.05871 0.05556 0.05340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.97536042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72528 0.27472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95051 0.00000 0.00000 0.00000 0.00001 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00001 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00001 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09902 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25194 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00849 -0.00000 -0.00000 -0.00001 -0.00001 -0.00850 D4 3.13790 0.00000 -0.00001 -0.00000 -0.00001 3.13789 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00001 -0.00000 2.86326 D8 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00001 -0.00001 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 -0.00000 0.00000 0.00001 0.00002 -0.82764 D21 -2.98108 -0.00000 0.00000 0.00002 0.00002 -2.98106 D22 1.22518 0.00000 0.00000 0.00002 0.00002 1.22520 D23 2.30567 0.00000 0.00000 0.00002 0.00002 2.30570 D24 0.15225 0.00000 0.00000 0.00002 0.00003 0.15228 D25 -1.92467 0.00000 0.00000 0.00002 0.00003 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00038 D29 -3.13969 -0.00000 0.00000 -0.00001 -0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86349 -0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06959 0.00000 0.00000 0.00001 0.00001 -0.06958 D43 0.07447 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39754 0.00000 0.00000 0.00001 0.00001 -2.39753 D46 0.19775 -0.00000 -0.00000 -0.00001 -0.00001 0.19774 D47 -2.86869 -0.00000 -0.00000 0.00001 0.00001 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87683 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20717 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50655 -0.00000 -0.00000 -0.00000 -0.00001 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26981 0.00000 0.00000 0.00001 0.00001 -0.26980 D72 2.65754 0.00000 0.00000 0.00001 0.00001 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11245 -0.00000 -0.00001 -0.00007 -0.00008 -0.11254 D76 3.01617 -0.00000 -0.00001 -0.00007 -0.00009 3.01608 D77 1.20747 -0.00000 -0.00001 -0.00006 -0.00008 1.20739 D78 -1.94710 -0.00000 -0.00001 -0.00006 -0.00008 -1.94718 D79 -2.72959 -0.00000 -0.00001 -0.00006 -0.00007 -2.72966 D80 0.39903 -0.00000 -0.00001 -0.00006 -0.00007 0.39896 D81 0.00696 0.00000 0.00000 0.00001 0.00001 0.00697 D82 -3.13711 0.00000 -0.00000 0.00002 0.00002 -3.13709 D83 -3.13997 0.00000 0.00001 0.00000 0.00001 -3.13995 D84 -0.00085 0.00000 0.00001 0.00001 0.00002 -0.00083 D85 -3.11827 0.00000 0.00008 0.00001 0.00009 -3.11818 D86 0.02433 0.00000 0.00008 0.00001 0.00008 0.02441 D87 0.02590 0.00000 0.00008 0.00001 0.00009 0.02599 D88 -3.11468 -0.00000 0.00008 -0.00000 0.00008 -3.11461 D89 -3.13903 -0.00000 0.00000 -0.00001 -0.00000 -3.13903 D90 0.00425 -0.00000 0.00001 -0.00000 0.00001 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00001 0.00158 D92 -3.13834 0.00000 0.00001 0.00001 0.00002 -3.13832 D93 3.13946 0.00000 -0.00000 0.00001 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00115 -0.00000 -0.00000 -0.00000 -0.00001 -0.00116 D96 3.14096 -0.00000 -0.00000 -0.00000 -0.00001 3.14095 D97 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13908 -0.00000 -0.00001 -0.00001 -0.00001 3.13907 D100 -0.00164 -0.00000 -0.00001 -0.00000 -0.00001 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00001 3.14043 D104 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.021609D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297851 7.303301 2 9 0 -1.115655 7.886293 3.839831 3 9 0 3.871843 9.625135 3.880086 4 8 0 3.127813 5.625984 4.908676 5 1 0 3.270947 5.387741 3.971065 6 7 0 5.252042 7.466621 0.949492 7 7 0 4.356821 6.059003 2.460683 8 7 0 4.951659 7.099796 3.082313 9 7 0 2.052669 7.546149 8.478877 10 7 0 -0.381732 9.414902 15.449833 11 6 0 4.559857 6.325048 1.182963 12 6 0 5.477020 7.928141 2.168059 13 6 0 4.940470 7.187627 4.534576 14 6 0 3.542869 6.931903 5.064727 15 6 0 2.414130 8.001708 4.925900 16 6 0 1.062392 7.494019 4.595293 17 6 0 0.109783 8.335851 4.151076 18 6 0 0.327105 9.769096 4.247112 19 6 0 1.611731 10.168292 4.193268 20 6 0 2.643279 9.340754 4.360033 21 6 0 3.073864 7.582668 6.296113 22 6 0 2.299743 6.919818 7.366341 23 6 0 1.022798 5.519432 8.877783 24 6 0 1.327062 6.766046 9.352727 25 6 0 0.954268 7.320385 10.668124 26 6 0 0.241001 6.558370 11.603390 27 6 0 -0.105534 7.092116 12.834196 28 6 0 0.262381 8.406719 13.145983 29 6 0 0.975718 9.178369 12.222448 30 6 0 1.316716 8.633832 10.993397 31 6 0 -0.094504 8.965112 14.422082 32 1 0 4.195769 5.673652 0.401750 33 1 0 5.998572 8.836186 2.433848 34 1 0 0.841149 6.442055 4.726848 35 1 0 -0.509979 10.399743 4.541466 36 1 0 3.695246 8.382480 6.686662 37 1 0 0.469841 4.725180 9.357384 38 1 0 -0.047704 5.538375 11.374894 39 1 0 -0.657298 6.498918 13.554537 40 1 0 1.257576 10.195559 12.470296 41 1 0 1.868584 9.222117 10.270223 42 1 0 5.320252 8.165800 4.818338 43 1 0 5.591574 6.411153 4.945005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139632 0.000000 3 F 5.943347 5.282077 0.000000 4 O 2.826301 4.925287 4.195806 0.000000 5 H 3.701054 5.049977 4.280755 0.977937 0.000000 6 N 7.612926 7.005551 3.892623 4.855453 4.168499 7 N 5.593541 5.932035 3.868748 2.773199 1.977617 8 N 5.646230 6.164796 2.860032 2.972227 2.558477 9 N 2.566861 5.628030 5.364742 4.193961 5.144249 10 N 9.353955 11.733176 12.328671 11.738347 12.701267 11 C 6.848813 6.458164 4.317223 4.052206 3.211440 12 C 6.916424 6.801467 2.896105 4.281318 3.817227 13 C 4.688260 6.135752 2.740760 2.421652 2.518817 14 C 3.348993 4.910507 2.960591 1.379148 1.911668 15 C 3.677945 3.694895 2.419540 2.480666 2.911815 16 C 3.537941 2.338481 3.598082 2.802450 3.115089 17 C 4.645215 1.341893 3.986074 4.126238 4.326282 18 C 5.578223 2.406737 3.566595 5.044503 5.285705 19 C 5.778937 3.573664 2.345466 4.841785 5.065179 20 C 5.095989 4.063946 1.349293 3.786198 4.021389 21 C 2.868055 4.865961 3.262764 2.399272 3.203497 22 C 1.743664 5.003527 4.684465 2.898245 3.849467 23 C 1.713995 5.962883 7.067591 4.494025 5.398833 24 C 2.543326 6.133012 6.678331 4.928696 5.885635 25 C 3.989335 7.157543 7.739611 6.384869 7.345252 26 C 4.701210 7.992293 9.068489 7.349982 8.294778 27 C 6.077617 9.085685 10.119872 8.684351 9.636421 28 C 6.764862 9.422011 10.018463 9.154039 10.116562 29 C 6.303063 8.735650 8.842067 8.410840 9.366017 30 C 4.986522 7.592678 7.623028 7.025031 7.979303 31 C 8.198426 10.686002 11.282784 10.584801 11.547623 32 H 7.361265 6.702791 5.274274 4.631973 3.698249 33 H 7.418204 7.313776 2.690171 4.967034 4.657762 34 H 2.936414 2.588765 4.475948 2.434721 2.754398 35 H 6.195020 2.678912 4.498645 6.013081 6.304040 36 H 3.745097 5.612078 3.074451 3.328886 4.064844 37 H 2.443464 6.553611 8.098393 5.259969 6.107177 38 H 4.422869 7.964321 9.393434 7.204413 8.114975 39 H 6.775225 9.823971 11.130201 9.478397 10.416754 40 H 7.130894 9.243909 8.997304 9.030886 9.970241 41 H 4.923902 7.213879 6.708899 6.577540 7.506561 42 H 5.270356 6.515866 2.260059 3.356428 3.554593 43 H 4.715481 6.955887 3.797526 2.586103 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181317 6.613575 6.142172 0.000000 10 N 15.677853 14.227928 13.666028 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592497 13 C 3.609396 2.432174 1.454960 4.901575 12.346230 14 C 4.488023 2.864527 2.437794 3.775502 11.376212 15 C 4.914456 3.691266 3.263634 3.600255 10.980306 16 C 5.553897 4.179604 4.191767 4.008191 11.117388 17 C 6.119520 5.106740 5.110170 4.809189 11.360803 18 C 6.358513 5.761487 5.465200 5.082017 11.230710 19 C 5.574314 5.236758 4.669583 5.043462 11.456515 20 C 4.685062 4.160967 3.461657 4.531479 11.495210 21 C 5.774450 4.321812 3.753370 2.410111 9.954336 22 C 7.084561 5.388696 5.041621 1.300413 8.874604 23 C 9.194338 7.251622 7.177811 2.308104 7.767833 24 C 9.301109 7.561720 7.250323 1.377926 6.863753 25 C 10.627514 8.973881 8.577431 2.459727 5.388565 26 C 11.808514 10.038846 9.751523 3.744387 4.831427 27 C 13.041858 11.339740 10.985194 4.881884 3.509013 28 C 13.211166 11.681261 11.179215 5.072237 2.595965 29 C 12.177708 10.791402 10.181878 4.223540 3.509220 30 C 10.850309 9.416963 8.840324 2.836810 4.832661 31 C 14.571949 13.089493 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167722 33 H 2.153213 3.226270 2.128752 7.333262 14.507207 34 H 5.896960 4.200260 4.475870 4.094450 11.194447 35 H 7.396375 6.845248 6.545858 5.496668 10.953484 36 H 6.014776 4.867764 4.026808 2.570903 9.720124 37 H 10.053735 8.028211 8.068582 3.351863 7.735412 38 H 11.853035 9.956608 9.808087 4.102394 5.634195 39 H 13.955068 12.182303 11.894912 5.848328 3.488702 40 H 12.495271 11.265379 10.552925 4.856230 3.489183 41 H 10.070034 8.785530 8.104052 2.460016 5.650614 42 H 3.932108 3.305348 2.070268 4.945767 12.128543 43 H 4.146495 2.796512 2.086467 5.128384 12.452080 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628705 4.122184 2.682956 1.561348 0.000000 16 C 5.024216 5.056567 3.890636 2.586331 1.481298 17 C 5.714559 5.736359 4.980062 3.819936 2.453980 18 C 6.258328 5.850915 5.294313 4.365696 2.817816 19 C 5.702974 4.905121 4.481223 3.868197 2.423774 20 C 4.781373 3.851015 3.153332 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469617 1.577443 22 C 6.610297 6.175269 3.881243 2.615901 2.671951 23 C 8.507060 8.406092 6.082308 4.783851 4.869793 24 C 8.797186 8.378071 6.037303 4.829519 4.722857 25 C 10.196041 9.647579 7.316272 6.184645 5.963937 26 C 11.282388 10.877392 8.511704 7.334575 7.169003 27 C 12.574001 12.067740 9.713648 8.584938 8.349684 28 C 12.880820 12.162908 9.875578 8.845530 8.506694 29 C 11.952311 11.086729 8.876130 7.929051 7.529488 30 C 10.587402 9.782266 7.545825 6.557549 6.198260 31 C 14.279611 13.501048 11.237134 10.243267 9.869087 32 H 1.080357 3.137542 4.463961 4.873687 5.390919 33 H 3.152845 1.080373 2.872349 4.071645 4.444649 34 H 5.138250 5.499742 4.171004 2.766479 2.224052 35 H 7.320241 6.898264 6.326541 5.359598 3.801154 36 H 5.938963 4.878414 2.758574 2.181299 2.210549 37 H 9.279492 9.328301 7.022082 5.721891 5.844138 38 H 11.212668 10.999972 8.625071 7.392723 7.329267 39 H 13.427762 13.012472 10.638093 9.481865 9.281457 40 H 12.381026 11.361382 9.251325 8.409309 7.941569 41 H 9.910311 8.963273 6.817131 5.928364 5.508976 42 H 4.145180 2.665528 1.087004 2.177682 2.912738 43 H 3.901899 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735538 4.064917 3.639401 2.650410 22 C 3.088600 4.139928 4.662539 4.592857 3.875156 23 C 4.715961 5.577417 6.323508 6.625966 6.135025 24 C 4.820081 5.568055 6.007123 6.186787 5.769623 25 C 6.076276 6.649530 6.900646 7.103985 6.835691 26 C 7.117834 7.662483 8.026893 8.355858 8.122736 27 C 8.330973 8.774384 9.005077 9.331533 9.188242 28 C 8.636397 8.996481 9.002787 9.223611 9.150630 29 C 7.811405 8.161295 8.023443 8.114937 8.038950 30 C 6.503814 6.954340 6.912345 6.977346 6.801547 31 C 10.003415 10.292292 10.215388 10.439709 10.434625 32 H 5.542344 6.151424 6.820999 6.422978 5.614789 33 H 5.553299 6.154433 6.026922 4.910646 3.901636 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391687 4.383889 3.707718 2.727293 37 H 5.540316 6.346040 7.181667 7.589432 7.141490 38 H 7.142818 7.748175 8.297274 8.704344 8.420674 39 H 9.176907 9.611859 9.914196 10.307578 10.173926 40 H 8.327791 8.601475 8.286639 8.284646 8.272076 41 H 5.986744 6.428282 6.241250 6.155535 5.961928 42 H 4.316296 5.255772 5.275261 4.260730 2.959180 43 H 4.669945 5.863857 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540365 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296548 7.324846 9.051777 9.462705 10.891166 33 H 5.004230 6.456260 8.791103 8.601127 9.774762 34 H 2.957804 3.053305 4.256112 4.662599 6.006914 35 H 4.884529 5.290022 6.706004 6.302912 7.011590 36 H 1.085515 2.132785 4.487765 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213591 2.947508 38 H 6.302169 4.846379 2.716964 2.736113 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751385 4.143461 6.476919 6.202061 7.348234 43 H 3.088172 4.117980 6.093901 6.143291 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231740 13.614576 12.742868 11.368140 33 H 11.064294 12.184791 12.158873 11.007400 9.758412 34 H 6.903661 8.188277 8.664682 7.980573 6.655801 35 H 8.074087 8.937189 8.866025 7.918114 6.934167 36 H 6.279602 7.341876 7.314915 6.218859 4.926312 37 H 2.908178 4.245194 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626678 9.738888 9.746270 8.644138 7.374193 43 H 8.543091 9.755003 9.981915 9.051232 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061750 5.527241 6.130965 0.000000 35 H 9.992865 7.849665 7.017692 4.186072 0.000000 36 H 8.633562 6.862098 4.857735 3.968877 5.133725 37 H 6.629229 9.746051 9.767425 4.952513 7.506915 38 H 4.585855 11.765851 11.286068 6.767807 8.398948 39 H 2.674226 14.043829 13.169403 8.954142 9.822097 40 H 2.674246 13.218563 11.182810 8.615288 8.126025 41 H 4.599750 10.742167 8.866483 6.285966 6.313716 42 H 11.053976 5.194373 2.568137 4.800212 6.249700 43 H 11.343244 4.809714 3.514590 4.755532 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639136 2.235953 0.000000 39 H 8.346266 4.693899 2.458677 0.000000 40 H 6.532987 6.343170 4.959135 4.302032 0.000000 41 H 4.108965 4.797104 4.296791 4.958086 2.482185 42 H 2.485605 7.481129 8.871682 10.715913 8.898187 43 H 3.242770 6.967334 8.596899 10.638616 9.472870 41 42 43 41 H 0.000000 42 H 6.538568 0.000000 43 H 7.079557 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663661168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000140 0.000077 -0.000055 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2310 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2238 202. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000470 0.000000005 -0.000001157 2 9 0.000000312 0.000002125 -0.000000047 3 9 0.000000682 0.000001147 0.000001035 4 8 -0.000000360 0.000000757 -0.000000779 5 1 -0.000000197 0.000001112 -0.000001042 6 7 0.000000336 0.000002206 0.000000442 7 7 -0.000000037 0.000001501 -0.000000618 8 7 0.000000118 0.000001437 0.000000034 9 7 -0.000000159 -0.000000784 -0.000000148 10 7 -0.000000189 -0.000003565 0.000000657 11 6 0.000000015 0.000002175 -0.000000519 12 6 0.000000513 0.000001775 0.000000255 13 6 0.000000178 0.000000563 -0.000000031 14 6 -0.000000105 0.000000840 -0.000000254 15 6 0.000000231 0.000000663 -0.000000082 16 6 0.000000221 0.000001314 -0.000000079 17 6 0.000000173 0.000001688 0.000000178 18 6 0.000000577 0.000001442 0.000000931 19 6 0.000000713 0.000001545 0.000001108 20 6 0.000000364 0.000001129 0.000001051 21 6 -0.000000027 0.000000049 0.000000239 22 6 0.000000033 -0.000000150 -0.000000292 23 6 -0.000000469 -0.000000827 -0.000001166 24 6 -0.000000246 -0.000000989 -0.000000409 25 6 -0.000000255 -0.000001604 -0.000000195 26 6 -0.000000510 -0.000001793 -0.000000424 27 6 -0.000000389 -0.000002441 -0.000000465 28 6 -0.000000241 -0.000002511 0.000000293 29 6 -0.000000050 -0.000002424 0.000000647 30 6 -0.000000088 -0.000001660 0.000000467 31 6 -0.000000222 -0.000003157 0.000000499 32 1 0.000000029 0.000002696 -0.000000794 33 1 0.000000488 0.000001413 0.000000816 34 1 -0.000000079 0.000001305 -0.000000642 35 1 0.000000667 0.000001661 0.000001207 36 1 0.000000136 -0.000000156 0.000000457 37 1 -0.000000689 -0.000000766 -0.000001416 38 1 -0.000000732 -0.000001730 -0.000001103 39 1 -0.000000657 -0.000002625 -0.000000715 40 1 0.000000158 -0.000002437 0.000001186 41 1 0.000000083 -0.000001574 0.000000781 42 1 0.000000279 0.000000382 0.000000471 43 1 -0.000000133 0.000000263 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000063 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 89 DE= -1.29D-10 DEPred=-1.02D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00127 0.00221 0.00263 0.00647 Eigenvalues --- 0.01027 0.01237 0.01533 0.01550 0.01704 Eigenvalues --- 0.01780 0.01828 0.01950 0.02001 0.02074 Eigenvalues --- 0.02087 0.02108 0.02135 0.02148 0.02170 Eigenvalues --- 0.02185 0.02208 0.02219 0.02324 0.02361 Eigenvalues --- 0.02452 0.02516 0.02573 0.02613 0.02838 Eigenvalues --- 0.03210 0.03379 0.04147 0.05289 0.05524 Eigenvalues --- 0.05842 0.05987 0.06730 0.06833 0.07439 Eigenvalues --- 0.08251 0.08367 0.09168 0.10195 0.12368 Eigenvalues --- 0.13104 0.14632 0.15392 0.15744 0.15976 Eigenvalues --- 0.15997 0.16011 0.16019 0.16086 0.16288 Eigenvalues --- 0.16760 0.16933 0.18040 0.19482 0.20385 Eigenvalues --- 0.21953 0.22140 0.22743 0.22981 0.23868 Eigenvalues --- 0.23906 0.24129 0.24547 0.24798 0.25005 Eigenvalues --- 0.25265 0.25998 0.27144 0.28571 0.29162 Eigenvalues --- 0.30221 0.30518 0.31204 0.32463 0.32782 Eigenvalues --- 0.33335 0.33618 0.34415 0.34678 0.35013 Eigenvalues --- 0.35077 0.35266 0.35369 0.35394 0.35445 Eigenvalues --- 0.35508 0.35575 0.35664 0.35961 0.36027 Eigenvalues --- 0.36503 0.37416 0.38816 0.40035 0.42383 Eigenvalues --- 0.42797 0.44016 0.45684 0.45858 0.46671 Eigenvalues --- 0.47025 0.47504 0.48823 0.49595 0.50438 Eigenvalues --- 0.51132 0.51851 0.52360 0.52594 0.53770 Eigenvalues --- 0.55358 0.56565 0.57071 0.58611 0.61098 Eigenvalues --- 0.64713 0.68734 1.29912 Eigenvalue 1 is 5.22D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50681 0.50609 0.47970 0.47898 0.06070 D83 D92 D4 D99 D84 1 0.06034 0.05998 -0.05029 -0.04637 0.03432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.32237380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82830 0.17170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89812 0.00000 0.00000 0.00000 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82764 0.00000 -0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 0.00000 -0.00000 -0.00001 -0.00001 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00001 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00001 -0.00001 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00001 -2.86868 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00000 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 -0.00001 0.00000 -0.11254 D76 3.01608 0.00000 0.00001 -0.00001 0.00000 3.01608 D77 1.20739 -0.00000 0.00001 -0.00001 -0.00000 1.20739 D78 -1.94718 -0.00000 0.00001 -0.00001 0.00000 -1.94718 D79 -2.72966 0.00000 0.00001 -0.00001 -0.00000 -2.72966 D80 0.39896 0.00000 0.00001 -0.00001 0.00000 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 -0.00000 -0.00002 -0.00000 -0.00002 -3.11820 D86 0.02441 -0.00000 -0.00001 -0.00000 -0.00002 0.02439 D87 0.02599 -0.00000 -0.00001 -0.00000 -0.00002 0.02597 D88 -3.11461 0.00000 -0.00001 -0.00000 -0.00002 -3.11462 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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=-7.549697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662877 5.297850 7.303302 2 9 0 -1.115655 7.886291 3.839840 3 9 0 3.871842 9.625139 3.880087 4 8 0 3.127819 5.625986 4.908679 5 1 0 3.270955 5.387739 3.971069 6 7 0 5.252025 7.466620 0.949487 7 7 0 4.356826 6.058996 2.460685 8 7 0 4.951657 7.099797 3.082310 9 7 0 2.052675 7.546150 8.478878 10 7 0 -0.381751 9.414906 15.449824 11 6 0 4.559852 6.325041 1.182963 12 6 0 5.477006 7.928145 2.168051 13 6 0 4.940472 7.187630 4.534573 14 6 0 3.542874 6.931905 5.064727 15 6 0 2.414132 8.001707 4.925899 16 6 0 1.062395 7.494017 4.595294 17 6 0 0.109784 8.335850 4.151082 18 6 0 0.327104 9.769095 4.247123 19 6 0 1.611729 10.168293 4.193275 20 6 0 2.643279 9.340755 4.360035 21 6 0 3.073869 7.582671 6.296113 22 6 0 2.299751 6.919818 7.366342 23 6 0 1.022810 5.519429 8.877785 24 6 0 1.327071 6.766045 9.352728 25 6 0 0.954273 7.320384 10.668125 26 6 0 0.240987 6.558375 11.603382 27 6 0 -0.105553 7.092122 12.834186 28 6 0 0.262375 8.406720 13.145980 29 6 0 0.975730 9.178364 12.222454 30 6 0 1.316734 8.633826 10.993405 31 6 0 -0.094518 8.965115 14.422076 32 1 0 4.195765 5.673641 0.401754 33 1 0 5.998550 8.836196 2.433835 34 1 0 0.841153 6.442053 4.726848 35 1 0 -0.509980 10.399739 4.541481 36 1 0 3.695248 8.382485 6.686660 37 1 0 0.469857 4.725176 9.357387 38 1 0 -0.047731 5.538385 11.374880 39 1 0 -0.657333 6.498929 13.554519 40 1 0 1.257598 10.195550 12.470307 41 1 0 1.868615 9.222106 10.270237 42 1 0 5.320255 8.165803 4.818332 43 1 0 5.591578 6.411157 4.945000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925289 4.195808 0.000000 5 H 3.701051 5.049984 4.280760 0.977937 0.000000 6 N 7.612918 7.005542 3.892625 4.855449 4.168494 7 N 5.593536 5.932042 3.868758 2.773198 1.977615 8 N 5.646226 6.164795 2.860036 2.972226 2.558475 9 N 2.566860 5.628027 5.364741 4.193959 5.144248 10 N 9.353954 11.733158 12.328668 11.738345 12.701266 11 C 6.848806 6.458164 4.317231 4.052203 3.211437 12 C 6.916418 6.801457 2.896103 4.281315 3.817224 13 C 4.688258 6.135753 2.740762 2.421653 2.518815 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677945 3.694895 2.419539 2.480665 2.911816 16 C 3.537943 2.338481 3.598082 2.802450 3.115093 17 C 4.645216 1.341893 3.986074 4.126239 4.326288 18 C 5.578221 2.406737 3.566595 5.044503 5.285711 19 C 5.778936 3.573664 2.345466 4.841786 5.065186 20 C 5.095988 4.063946 1.349293 3.786199 4.021394 21 C 2.868054 4.865961 3.262763 2.399271 3.203498 22 C 1.743664 5.003527 4.684464 2.898243 3.849465 23 C 1.713995 5.962882 7.067590 4.494021 5.398829 24 C 2.543326 6.133009 6.678329 4.928692 5.885632 25 C 3.989335 7.157536 7.739610 6.384866 7.345249 26 C 4.701210 7.992273 9.068486 7.349980 8.294775 27 C 6.077617 9.085663 10.119868 8.684349 9.636419 28 C 6.764862 9.421998 10.018461 9.154037 10.116560 29 C 6.303063 8.735649 8.842067 8.410837 9.366015 30 C 4.986522 7.592681 7.623029 7.025028 7.979302 31 C 8.198426 10.685986 11.282781 10.584798 11.547621 32 H 7.361258 6.702794 5.274284 4.631970 3.698246 33 H 7.418199 7.313760 2.690161 4.967031 4.657759 34 H 2.936418 2.588765 4.475948 2.434721 2.754399 35 H 6.195017 2.678911 4.498645 6.013081 6.304045 36 H 3.745097 5.612075 3.074448 3.328886 4.064844 37 H 2.443464 6.553611 8.098392 5.259965 6.107173 38 H 4.422870 7.964292 9.393430 7.204411 8.114973 39 H 6.775225 9.823941 11.130195 9.478395 10.416751 40 H 7.130894 9.243915 8.997306 9.030884 9.970240 41 H 4.923902 7.213895 6.708902 6.577537 7.506560 42 H 5.270356 6.515867 2.260059 3.356429 3.554592 43 H 4.715479 6.955888 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613575 6.142172 0.000000 10 N 15.677851 14.227929 13.666030 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190167 14.592498 13 C 3.609396 2.432173 1.454960 4.901577 12.346235 14 C 4.488020 2.864528 2.437793 3.775502 11.376212 15 C 4.914448 3.691268 3.263632 3.600256 10.980305 16 C 5.553887 4.179607 4.191764 4.008191 11.117382 17 C 6.119511 5.106747 5.110170 4.809186 11.360789 18 C 6.358509 5.761496 5.465201 5.082010 11.230692 19 C 5.574312 5.236769 4.669586 5.043457 11.456502 20 C 4.685059 4.160975 3.461659 4.531477 11.495204 21 C 5.774447 4.321813 3.753370 2.410111 9.954337 22 C 7.084557 5.388696 5.041620 1.300413 8.874604 23 C 9.194331 7.251618 7.177808 2.308104 7.767833 24 C 9.301104 7.561719 7.250322 1.377926 6.863754 25 C 10.627511 8.973880 8.577431 2.459727 5.388565 26 C 11.808509 10.038845 9.751524 3.744388 4.831427 27 C 13.041854 11.339739 10.985195 4.881884 3.509013 28 C 13.211163 11.681261 11.179216 5.072238 2.595965 29 C 12.177707 10.791403 10.181879 4.223540 3.509220 30 C 10.850307 9.416964 8.840324 2.836810 4.832661 31 C 14.571947 13.089493 12.551238 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167719 33 H 2.153213 3.226270 2.128752 7.333260 14.507209 34 H 5.896947 4.200259 4.475865 4.094453 11.194444 35 H 7.396371 6.845258 6.545859 5.496660 10.953460 36 H 6.014775 4.867766 4.026809 2.570904 9.720126 37 H 10.053727 8.028206 8.068578 3.351863 7.735412 38 H 11.853030 9.956606 9.808088 4.102395 5.634195 39 H 13.955063 12.182302 11.894914 5.848329 3.488703 40 H 12.495271 11.265381 10.552926 4.856230 3.489182 41 H 10.070034 8.785531 8.104051 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945771 12.128551 43 H 4.146496 2.796507 2.086466 5.128386 12.452088 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628703 4.122175 2.682956 1.561347 0.000000 16 C 5.024213 5.056557 3.890636 2.586332 1.481298 17 C 5.714560 5.736350 4.980063 3.819936 2.453979 18 C 6.258333 5.850908 5.294313 4.365695 2.817815 19 C 5.702981 4.905116 4.481224 3.868198 2.423775 20 C 4.781377 3.851009 3.153333 2.666161 1.471652 21 C 5.471205 4.789083 2.596785 1.469616 1.577444 22 C 6.610294 6.175265 3.881244 2.615900 2.671952 23 C 8.507053 8.406087 6.082308 4.783850 4.869793 24 C 8.797183 8.378068 6.037303 4.829518 4.722858 25 C 10.196038 9.647577 7.316274 6.184645 5.963937 26 C 11.282383 10.877391 8.511709 7.334575 7.168999 27 C 12.573997 12.067739 9.713654 8.584939 8.349680 28 C 12.880818 12.162908 9.875582 8.845530 8.506693 29 C 11.952311 11.086728 8.876132 7.929051 7.529491 30 C 10.587401 9.782266 7.545825 6.557549 6.198265 31 C 14.279609 13.501048 11.237139 10.243267 9.869086 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071641 4.444638 34 H 5.138242 5.499731 4.171004 2.766480 2.224052 35 H 7.320246 6.898257 6.326541 5.359597 3.801153 36 H 5.938964 4.878413 2.758576 2.181299 2.210550 37 H 9.279485 9.328296 7.022081 5.721889 5.844138 38 H 11.212663 10.999971 8.625078 7.392724 7.329262 39 H 13.427757 13.012472 10.638100 9.481866 9.281451 40 H 12.381027 11.361382 9.251325 8.409308 7.941574 41 H 9.910312 8.963272 6.817129 5.928364 5.508985 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166359 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639399 2.650408 22 C 3.088602 4.139927 4.662536 4.592855 3.875155 23 C 4.715962 5.577415 6.323504 6.625964 6.135024 24 C 4.820081 5.568051 6.007117 6.186783 5.769621 25 C 6.076275 6.649524 6.900637 7.103979 6.835688 26 C 7.117825 7.662467 8.026873 8.355844 8.122729 27 C 8.330964 8.774367 9.005056 9.331518 9.188235 28 C 8.636393 8.996471 9.002773 9.223601 9.150626 29 C 7.811408 8.161295 8.023440 8.114934 8.038950 30 C 6.503820 6.954343 6.912346 6.977347 6.801549 31 C 10.003410 10.292279 10.215372 10.439697 10.434620 32 H 5.542342 6.151428 6.821007 6.422988 5.614796 33 H 5.553285 6.154417 6.026907 4.910632 3.901624 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383882 3.707712 2.727289 37 H 5.540317 6.346040 7.181664 7.589430 7.141489 38 H 7.142805 7.748152 8.297248 8.704326 8.420664 39 H 9.176894 9.611835 9.914168 10.307559 10.173915 40 H 8.327797 8.601480 8.286642 8.284648 8.272079 41 H 5.986757 6.428296 6.241263 6.155544 5.961935 42 H 4.316297 5.255773 5.275261 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296548 7.324843 9.051769 9.462700 10.891162 33 H 5.004226 6.456256 8.791099 8.601124 9.774761 34 H 2.957806 3.053309 4.256115 4.662602 6.006916 35 H 4.884525 5.290017 6.705998 6.302904 7.011579 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476920 6.202064 7.348239 43 H 3.088173 4.117980 6.093900 6.143292 7.421957 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912158 13.231734 13.614572 12.742867 11.368139 33 H 11.064294 12.184792 12.158874 11.007400 9.758411 34 H 6.903655 8.188270 8.664680 7.980577 6.655808 35 H 8.074062 8.937161 8.866006 7.918108 6.934166 36 H 6.279606 7.341880 7.314918 6.218859 4.926312 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626685 9.738896 9.746277 8.644142 7.374195 43 H 8.543100 9.755012 9.981921 9.051233 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448420 4.169070 0.000000 34 H 10.061748 5.527234 6.130952 0.000000 35 H 9.992843 7.849674 7.017678 4.186072 0.000000 36 H 8.633564 6.862099 4.857734 3.968878 5.133717 37 H 6.629228 9.746042 9.767421 4.952517 7.506911 38 H 4.585855 11.765842 11.286069 6.767796 8.398915 39 H 2.674226 14.043821 13.169404 8.954132 9.822062 40 H 2.674246 13.218565 11.182810 8.615296 8.126026 41 H 4.599750 10.742169 8.866481 6.285979 6.313730 42 H 11.053984 5.194374 2.568139 4.800212 6.249701 43 H 11.343251 4.809711 3.514597 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235952 0.000000 39 H 8.346270 4.693898 2.458676 0.000000 40 H 6.532986 6.343169 4.959135 4.302032 0.000000 41 H 4.108963 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871692 10.715923 8.898189 43 H 3.242774 6.967332 8.596911 10.638628 9.472869 41 42 43 41 H 0.000000 42 H 6.538568 0.000000 43 H 7.079551 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276405 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666874747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000015 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000482 -0.000000090 -0.000001129 2 9 0.000000302 0.000002095 -0.000000061 3 9 0.000000486 0.000001087 0.000001093 4 8 -0.000000226 0.000000742 -0.000000960 5 1 -0.000000244 0.000001200 -0.000000926 6 7 0.000000441 0.000002209 0.000000176 7 7 -0.000000090 0.000001705 -0.000000621 8 7 0.000000148 0.000001334 -0.000000016 9 7 -0.000000043 -0.000000747 -0.000000035 10 7 -0.000000148 -0.000003590 0.000000684 11 6 0.000000073 0.000002238 -0.000000439 12 6 0.000000379 0.000001623 0.000000326 13 6 0.000000087 0.000000619 -0.000000020 14 6 -0.000000058 0.000000596 -0.000000218 15 6 0.000000268 0.000000953 0.000000236 16 6 0.000000131 0.000001325 -0.000000075 17 6 0.000000174 0.000001606 0.000000187 18 6 0.000000618 0.000001671 0.000000899 19 6 0.000000730 0.000001308 0.000001140 20 6 0.000000540 0.000001194 0.000000870 21 6 0.000000054 0.000000144 0.000000072 22 6 -0.000000160 -0.000000225 -0.000000327 23 6 -0.000000478 -0.000000729 -0.000001082 24 6 -0.000000379 -0.000001013 -0.000000416 25 6 -0.000000294 -0.000001544 -0.000000171 26 6 -0.000000459 -0.000001861 -0.000000655 27 6 -0.000000460 -0.000002464 -0.000000364 28 6 -0.000000216 -0.000002663 0.000000172 29 6 0.000000004 -0.000002218 0.000000585 30 6 -0.000000096 -0.000001801 0.000000417 31 6 -0.000000300 -0.000003040 0.000000714 32 1 0.000000049 0.000002696 -0.000000781 33 1 0.000000530 0.000001388 0.000000847 34 1 -0.000000083 0.000001261 -0.000000625 35 1 0.000000659 0.000001641 0.000001179 36 1 0.000000163 -0.000000192 0.000000477 37 1 -0.000000709 -0.000000814 -0.000001458 38 1 -0.000000642 -0.000001689 -0.000001091 39 1 -0.000000596 -0.000002628 -0.000000661 40 1 0.000000122 -0.000002449 0.000001190 41 1 0.000000063 -0.000001529 0.000000747 42 1 0.000000239 0.000000382 0.000000475 43 1 -0.000000097 0.000000269 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 90 DE= 2.64D-11 DEPred=-7.55D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00108 0.00150 0.00248 0.00622 Eigenvalues --- 0.01043 0.01161 0.01519 0.01558 0.01663 Eigenvalues --- 0.01805 0.01841 0.01937 0.02012 0.02076 Eigenvalues --- 0.02094 0.02124 0.02147 0.02160 0.02172 Eigenvalues --- 0.02185 0.02208 0.02219 0.02322 0.02359 Eigenvalues --- 0.02424 0.02515 0.02571 0.02597 0.02809 Eigenvalues --- 0.03205 0.03366 0.04031 0.05332 0.05511 Eigenvalues --- 0.05824 0.05983 0.06757 0.06811 0.07520 Eigenvalues --- 0.08391 0.08512 0.09078 0.09963 0.12514 Eigenvalues --- 0.13224 0.14588 0.15446 0.15655 0.15981 Eigenvalues --- 0.16000 0.16020 0.16024 0.16104 0.16253 Eigenvalues --- 0.16720 0.16945 0.17936 0.19216 0.20404 Eigenvalues --- 0.21981 0.22261 0.22727 0.22946 0.23820 Eigenvalues --- 0.23893 0.24097 0.24591 0.24790 0.24982 Eigenvalues --- 0.25303 0.26006 0.27107 0.28551 0.29371 Eigenvalues --- 0.30046 0.30427 0.31125 0.32490 0.32690 Eigenvalues --- 0.33383 0.33593 0.34404 0.34735 0.35014 Eigenvalues --- 0.35073 0.35270 0.35375 0.35399 0.35444 Eigenvalues --- 0.35507 0.35570 0.35669 0.35960 0.36027 Eigenvalues --- 0.36573 0.37449 0.38758 0.40133 0.42374 Eigenvalues --- 0.42791 0.43846 0.45634 0.45856 0.46581 Eigenvalues --- 0.47044 0.47676 0.48669 0.49492 0.50319 Eigenvalues --- 0.51399 0.51829 0.52407 0.52573 0.53838 Eigenvalues --- 0.55381 0.56533 0.57573 0.58665 0.61106 Eigenvalues --- 0.64736 0.68874 1.29947 Eigenvalue 1 is 8.76D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.49904 0.49773 0.46922 0.46790 -0.06368 D90 D75 D92 D77 D80 1 0.06085 -0.06068 0.05955 -0.05883 -0.05830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.11433050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.00893 0.90761 0.08346 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00001 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00001 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00001 -0.00001 -0.00000 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00001 -0.00000 -2.98107 D22 1.22519 0.00000 0.00001 -0.00001 -0.00000 1.22519 D23 2.30569 0.00000 0.00001 -0.00001 -0.00000 2.30568 D24 0.15227 0.00000 0.00001 -0.00001 -0.00000 0.15227 D25 -1.92466 0.00000 0.00001 -0.00001 -0.00000 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00001 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45052 D42 -0.06958 0.00000 0.00001 -0.00001 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00000 -2.86869 D48 0.28796 -0.00000 0.00000 -0.00001 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00001 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00001 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00001 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00001 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00001 0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00001 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 -0.00000 0.00000 -0.11253 D76 3.01608 -0.00000 0.00001 -0.00000 0.00001 3.01609 D77 1.20739 0.00000 0.00001 -0.00000 0.00000 1.20739 D78 -1.94718 -0.00000 0.00001 -0.00000 0.00000 -1.94717 D79 -2.72966 0.00000 0.00001 -0.00000 0.00000 -2.72965 D80 0.39896 0.00000 0.00001 -0.00000 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11820 0.00000 0.00001 -0.00000 0.00001 -3.11819 D86 0.02439 0.00000 0.00001 -0.00000 0.00001 0.02440 D87 0.02597 0.00000 0.00001 -0.00000 0.00001 0.02598 D88 -3.11462 0.00000 0.00001 0.00000 0.00001 -3.11461 D89 -3.13903 -0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 -0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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=-5.437936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662885 5.297847 7.303304 2 9 0 -1.115655 7.886304 3.839854 3 9 0 3.871846 9.625138 3.880086 4 8 0 3.127817 5.625986 4.908677 5 1 0 3.270952 5.387739 3.971067 6 7 0 5.252017 7.466617 0.949483 7 7 0 4.356822 6.058993 2.460683 8 7 0 4.951655 7.099793 3.082306 9 7 0 2.052679 7.546148 8.478878 10 7 0 -0.381769 9.414910 15.449815 11 6 0 4.559845 6.325038 1.182960 12 6 0 5.477002 7.928141 2.168046 13 6 0 4.940474 7.187626 4.534569 14 6 0 3.542875 6.931905 5.064726 15 6 0 2.414136 8.001709 4.925901 16 6 0 1.062397 7.494023 4.595299 17 6 0 0.109786 8.335858 4.151093 18 6 0 0.327110 9.769103 4.247136 19 6 0 1.611736 10.168297 4.193285 20 6 0 2.643285 9.340757 4.360039 21 6 0 3.073874 7.582669 6.296114 22 6 0 2.299757 6.919817 7.366343 23 6 0 1.022818 5.519426 8.877786 24 6 0 1.327076 6.766042 9.352729 25 6 0 0.954275 7.320382 10.668124 26 6 0 0.240997 6.558370 11.603385 27 6 0 -0.105547 7.092118 12.834187 28 6 0 0.262367 8.406721 13.145975 29 6 0 0.975714 9.178368 12.222446 30 6 0 1.316722 8.633829 10.993399 31 6 0 -0.094531 8.965117 14.422069 32 1 0 4.195755 5.673638 0.401752 33 1 0 5.998547 8.836192 2.433829 34 1 0 0.841153 6.442059 4.726851 35 1 0 -0.509970 10.399749 4.541500 36 1 0 3.695256 8.382481 6.686661 37 1 0 0.469865 4.725172 9.357388 38 1 0 -0.047710 5.538376 11.374887 39 1 0 -0.657321 6.498922 13.554523 40 1 0 1.257571 10.195559 12.470294 41 1 0 1.868597 9.222112 10.270228 42 1 0 5.320260 8.165798 4.818328 43 1 0 5.591579 6.411151 4.944995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943347 5.282077 0.000000 4 O 2.826294 4.925290 4.195807 0.000000 5 H 3.701049 5.049987 4.280760 0.977937 0.000000 6 N 7.612915 7.005543 3.892624 4.855447 4.168492 7 N 5.593533 5.932047 3.868759 2.773197 1.977613 8 N 5.646223 6.164798 2.860036 2.972225 2.558474 9 N 2.566860 5.628019 5.364742 4.193958 5.144247 10 N 9.353955 11.733134 12.328669 11.738345 12.701265 11 C 6.848803 6.458168 4.317232 4.052202 3.211435 12 C 6.916416 6.801457 2.896102 4.281314 3.817222 13 C 4.688256 6.135754 2.740763 2.421653 2.518815 14 C 3.348991 4.910509 2.960591 1.379148 1.911669 15 C 3.677946 3.694895 2.419540 2.480664 2.911817 16 C 3.537946 2.338481 3.598082 2.802450 3.115095 17 C 4.645219 1.341893 3.986074 4.126240 4.326291 18 C 5.578224 2.406737 3.566596 5.044503 5.285713 19 C 5.778938 3.573664 2.345466 4.841785 5.065187 20 C 5.095989 4.063946 1.349293 3.786198 4.021395 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003525 4.684466 2.898242 3.849465 23 C 1.713995 5.962881 7.067591 4.494019 5.398828 24 C 2.543326 6.133002 6.678331 4.928691 5.885631 25 C 3.989335 7.157524 7.739611 6.384865 7.345249 26 C 4.701211 7.992267 9.068488 7.349979 8.294774 27 C 6.077617 9.085652 10.119870 8.684348 9.636418 28 C 6.764862 9.421979 10.018462 9.154036 10.116560 29 C 6.303063 8.735623 8.842067 8.410837 9.366015 30 C 4.986522 7.592658 7.623029 7.025029 7.979302 31 C 8.198426 10.685963 11.282782 10.584798 11.547621 32 H 7.361255 6.702799 5.274285 4.631969 3.698244 33 H 7.418196 7.313759 2.690159 4.967030 4.657758 34 H 2.936422 2.588766 4.475948 2.434721 2.754401 35 H 6.195019 2.678912 4.498645 6.013080 6.304048 36 H 3.745096 5.612074 3.074450 3.328886 4.064845 37 H 2.443464 6.553611 8.098394 5.259962 6.107171 38 H 4.422870 7.964295 9.393433 7.204410 8.114971 39 H 6.775225 9.823935 11.130198 9.478393 10.416750 40 H 7.130894 9.243883 8.997304 9.030884 9.970240 41 H 4.923902 7.213866 6.708901 6.577537 7.506561 42 H 5.270355 6.515868 2.260061 3.356429 3.554592 43 H 4.715474 6.955890 3.797529 2.586102 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613575 6.142173 0.000000 10 N 15.677852 14.227929 13.666033 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901579 12.346241 14 C 4.488018 2.864528 2.437793 3.775502 11.376213 15 C 4.914448 3.691270 3.263632 3.600255 10.980300 16 C 5.553886 4.179609 4.191765 4.008187 11.117371 17 C 6.119512 5.106752 5.110172 4.809179 11.360770 18 C 6.358511 5.761502 5.465204 5.082003 11.230671 19 C 5.574314 5.236773 4.669588 5.043452 11.456489 20 C 4.685059 4.160978 3.461660 4.531476 11.495198 21 C 5.774447 4.321814 3.753371 2.410111 9.954337 22 C 7.084556 5.388695 5.041620 1.300413 8.874604 23 C 9.194328 7.251616 7.177807 2.308104 7.767833 24 C 9.301103 7.561718 7.250322 1.377926 6.863754 25 C 10.627510 8.973880 8.577432 2.459727 5.388565 26 C 11.808508 10.038844 9.751524 3.744388 4.831427 27 C 13.041853 11.339738 10.985196 4.881884 3.509013 28 C 13.211164 11.681261 11.179218 5.072238 2.595965 29 C 12.177708 10.791404 10.181883 4.223540 3.509220 30 C 10.850308 9.416965 8.840327 2.836811 4.832661 31 C 14.571948 13.089494 12.551241 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167717 33 H 2.153213 3.226270 2.128753 7.333261 14.507214 34 H 5.896944 4.200260 4.475865 4.094450 11.194434 35 H 7.396374 6.845263 6.545862 5.496650 10.953432 36 H 6.014776 4.867767 4.026810 2.570906 9.720130 37 H 10.053724 8.028203 8.068576 3.351863 7.735412 38 H 11.853028 9.956605 9.808087 4.102396 5.634195 39 H 13.955062 12.182301 11.894914 5.848329 3.488703 40 H 12.495272 11.265383 10.552930 4.856230 3.489182 41 H 10.070035 8.785533 8.104055 2.460016 5.650614 42 H 3.932108 3.305349 2.070268 4.945774 12.128559 43 H 4.146496 2.796506 2.086466 5.128387 12.452096 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622718 1.516490 0.000000 15 C 4.628703 4.122175 2.682956 1.561347 0.000000 16 C 5.024214 5.056556 3.890636 2.586332 1.481298 17 C 5.714563 5.736350 4.980064 3.819936 2.453980 18 C 6.258338 5.850909 5.294314 4.365694 2.817815 19 C 5.702985 4.905117 4.481224 3.868197 2.423774 20 C 4.781380 3.851009 3.153333 2.666161 1.471652 21 C 5.471205 4.789083 2.596785 1.469616 1.577444 22 C 6.610293 6.175265 3.881244 2.615900 2.671952 23 C 8.507051 8.406086 6.082307 4.783849 4.869794 24 C 8.797181 8.378068 6.037304 4.829518 4.722857 25 C 10.196037 9.647578 7.316277 6.184646 5.963935 26 C 11.282382 10.877391 8.511710 7.334575 7.168999 27 C 12.573996 12.067740 9.713656 8.584939 8.349679 28 C 12.880817 12.162910 9.875586 8.845531 8.506689 29 C 11.952310 11.086731 8.876138 7.929052 7.529485 30 C 10.587401 9.782268 7.545831 6.557550 6.198259 31 C 14.279609 13.501051 11.237144 10.243268 9.869081 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872351 4.071640 4.444636 34 H 5.138241 5.499729 4.171004 2.766480 2.224052 35 H 7.320252 6.898258 6.326541 5.359596 3.801153 36 H 5.938965 4.878414 2.758577 2.181299 2.210549 37 H 9.279481 9.328294 7.022080 5.721889 5.844139 38 H 11.212661 10.999970 8.625077 7.392723 7.329264 39 H 13.427755 13.012472 10.638100 9.481866 9.281451 40 H 12.381028 11.361386 9.251333 8.409310 7.941567 41 H 9.910313 8.963275 6.817137 5.928365 5.508977 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064912 3.639397 2.650408 22 C 3.088601 4.139925 4.662533 4.592853 3.875155 23 C 4.715962 5.577414 6.323502 6.625963 6.135024 24 C 4.820078 5.568046 6.007111 6.186779 5.769620 25 C 6.076269 6.649515 6.900627 7.103972 6.835686 26 C 7.117824 7.662463 8.026869 8.355842 8.122729 27 C 8.330960 8.774359 9.005047 9.331513 9.188233 28 C 8.636384 8.996456 9.002756 9.223590 9.150621 29 C 7.811396 8.161274 8.023417 8.114919 8.038943 30 C 6.503808 6.954325 6.912325 6.977333 6.801542 31 C 10.003400 10.292262 10.215353 10.439685 10.434615 32 H 5.542344 6.151433 6.821013 6.422993 5.614799 33 H 5.553283 6.154416 6.026906 4.910631 3.901623 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383880 3.707711 2.727289 37 H 5.540317 6.346040 7.181663 7.589430 7.141489 38 H 7.142808 7.748156 8.297251 8.704329 8.420668 39 H 9.176892 9.611830 9.914163 10.307556 10.173915 40 H 8.327781 8.601454 8.286613 8.284628 8.272069 41 H 5.986742 6.428272 6.241235 6.155525 5.961926 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208858 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324841 9.051766 9.462698 10.891160 33 H 5.004226 6.456256 8.791098 8.601125 9.774763 34 H 2.957807 3.053309 4.256115 4.662599 6.006911 35 H 4.884521 5.290012 6.705995 6.302895 7.011564 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716966 2.736115 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751389 4.143464 6.476920 6.202066 7.348243 43 H 3.088173 4.117980 6.093898 6.143293 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912156 13.231732 13.614570 12.742865 11.368137 33 H 11.064295 12.184794 12.158877 11.007405 9.758415 34 H 6.903654 8.188267 8.664672 7.980566 6.655798 35 H 8.074055 8.937149 8.865983 7.918078 6.934138 36 H 6.279607 7.341881 7.314920 6.218863 4.926316 37 H 2.908178 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626687 9.738900 9.746283 8.644150 7.374203 43 H 8.543100 9.755014 9.981927 9.051242 7.732909 31 32 33 34 35 31 C 0.000000 32 H 15.026965 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061738 5.527233 6.130949 0.000000 35 H 9.992817 7.849681 7.017677 4.186072 0.000000 36 H 8.633568 6.862100 4.857734 3.968879 5.133713 37 H 6.629229 9.746038 9.767420 4.952517 7.506909 38 H 4.585855 11.765840 11.286068 6.767799 8.398917 39 H 2.674226 14.043818 13.169406 8.954130 9.822054 40 H 2.674246 13.218563 11.182816 8.615282 8.125988 41 H 4.599749 10.742168 8.866487 6.285966 6.313695 42 H 11.053991 5.194374 2.568139 4.800213 6.249700 43 H 11.343258 4.809710 3.514599 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235953 0.000000 39 H 8.346272 4.693898 2.458676 0.000000 40 H 6.532991 6.343169 4.959135 4.302032 0.000000 41 H 4.108968 4.797103 4.296791 4.958086 2.482184 42 H 2.485610 7.481130 8.871692 10.715925 8.898199 43 H 3.242774 6.967330 8.596908 10.638628 9.472882 41 42 43 41 H 0.000000 42 H 6.538577 0.000000 43 H 7.079562 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668869588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2456 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000500 -0.000000161 -0.000001126 2 9 0.000000305 0.000002084 -0.000000064 3 9 0.000000515 0.000001125 0.000001105 4 8 -0.000000152 0.000000760 -0.000000971 5 1 -0.000000249 0.000001231 -0.000000906 6 7 0.000000461 0.000002292 0.000000016 7 7 -0.000000023 0.000001749 -0.000000594 8 7 0.000000122 0.000001263 -0.000000026 9 7 -0.000000038 -0.000000715 0.000000033 10 7 -0.000000156 -0.000003555 0.000000746 11 6 0.000000135 0.000002294 -0.000000333 12 6 0.000000281 0.000001516 0.000000292 13 6 0.000000074 0.000000617 -0.000000055 14 6 -0.000000088 0.000000456 -0.000000158 15 6 0.000000275 0.000001085 0.000000214 16 6 0.000000102 0.000001329 -0.000000079 17 6 0.000000202 0.000001622 0.000000211 18 6 0.000000638 0.000001639 0.000000909 19 6 0.000000737 0.000001426 0.000001150 20 6 0.000000446 0.000001035 0.000000862 21 6 0.000000118 0.000000142 0.000000012 22 6 -0.000000239 -0.000000245 -0.000000293 23 6 -0.000000474 -0.000000706 -0.000001070 24 6 -0.000000392 -0.000000980 -0.000000455 25 6 -0.000000315 -0.000001530 -0.000000184 26 6 -0.000000497 -0.000001889 -0.000000732 27 6 -0.000000508 -0.000002283 -0.000000295 28 6 -0.000000227 -0.000002654 0.000000258 29 6 -0.000000007 -0.000002254 0.000000701 30 6 -0.000000037 -0.000001835 0.000000443 31 6 -0.000000246 -0.000003164 0.000000490 32 1 0.000000064 0.000002697 -0.000000774 33 1 0.000000523 0.000001396 0.000000857 34 1 -0.000000081 0.000001261 -0.000000618 35 1 0.000000653 0.000001618 0.000001146 36 1 0.000000161 -0.000000197 0.000000496 37 1 -0.000000719 -0.000000818 -0.000001446 38 1 -0.000000658 -0.000001680 -0.000001134 39 1 -0.000000623 -0.000002603 -0.000000700 40 1 0.000000167 -0.000002496 0.000001195 41 1 0.000000125 -0.000001540 0.000000738 42 1 0.000000214 0.000000387 0.000000482 43 1 -0.000000089 0.000000281 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 91 DE= 2.55D-11 DEPred=-5.44D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00074 0.00209 0.00334 0.00769 Eigenvalues --- 0.01010 0.01204 0.01514 0.01555 0.01681 Eigenvalues --- 0.01808 0.01849 0.01949 0.01999 0.02075 Eigenvalues --- 0.02098 0.02128 0.02148 0.02168 0.02185 Eigenvalues --- 0.02207 0.02218 0.02224 0.02322 0.02376 Eigenvalues --- 0.02402 0.02514 0.02576 0.02593 0.02820 Eigenvalues --- 0.03205 0.03366 0.04115 0.05252 0.05629 Eigenvalues --- 0.05842 0.05999 0.06769 0.06840 0.07529 Eigenvalues --- 0.08324 0.08388 0.09161 0.09763 0.12380 Eigenvalues --- 0.13101 0.14148 0.15490 0.15679 0.15983 Eigenvalues --- 0.16000 0.16018 0.16035 0.16132 0.16169 Eigenvalues --- 0.16758 0.16957 0.18043 0.19526 0.20397 Eigenvalues --- 0.21901 0.22154 0.22730 0.23031 0.23910 Eigenvalues --- 0.24014 0.24131 0.24598 0.24782 0.24989 Eigenvalues --- 0.25287 0.26003 0.26947 0.28583 0.29236 Eigenvalues --- 0.29991 0.30702 0.31140 0.32544 0.32647 Eigenvalues --- 0.33466 0.33720 0.34393 0.34730 0.35015 Eigenvalues --- 0.35082 0.35266 0.35378 0.35403 0.35446 Eigenvalues --- 0.35514 0.35572 0.35677 0.35960 0.36031 Eigenvalues --- 0.36689 0.37392 0.38430 0.40191 0.42389 Eigenvalues --- 0.42810 0.44294 0.45767 0.45885 0.46535 Eigenvalues --- 0.47085 0.47650 0.48872 0.49688 0.50742 Eigenvalues --- 0.51510 0.51813 0.52503 0.53131 0.53922 Eigenvalues --- 0.55224 0.56617 0.57444 0.58697 0.61669 Eigenvalues --- 0.64780 0.68732 1.30008 Eigenvalue 1 is 2.96D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.49921 0.49692 0.47221 0.46992 0.06296 D25 D24 D75 D90 D23 1 0.06246 0.06217 0.06111 0.05986 0.05937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.80469312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59411 0.40589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10665 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00001 0.00001 2.12837 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00001 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00001 0.00001 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00001 -0.00001 -0.00851 D4 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 -0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 -0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 -0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 -0.00000 0.00000 0.00000 0.00001 -0.86349 D37 2.92051 -0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 -0.00000 -0.00001 -0.00001 -0.03986 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 -0.00001 -0.00001 2.45051 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 -0.00000 0.00000 0.00002 0.00002 0.07450 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00002 0.00002 -2.39751 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00002 0.00002 -2.86867 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00002 0.00002 2.30130 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00002 -0.00002 3.06510 D55 -2.48636 -0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00001 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00002 -0.00002 1.22667 D58 -2.05115 -0.00000 -0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32201 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00001 0.00001 -0.26980 D72 2.65755 0.00000 0.00000 0.00001 0.00001 2.65756 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00000 -0.00010 -0.00010 -0.11263 D76 3.01609 -0.00000 -0.00000 -0.00010 -0.00010 3.01599 D77 1.20739 -0.00000 -0.00000 -0.00009 -0.00009 1.20730 D78 -1.94717 -0.00000 -0.00000 -0.00009 -0.00009 -1.94727 D79 -2.72965 -0.00000 -0.00000 -0.00009 -0.00009 -2.72974 D80 0.39897 -0.00000 -0.00000 -0.00009 -0.00009 0.39888 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D83 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D85 -3.11819 -0.00000 -0.00000 0.00003 0.00003 -3.11816 D86 0.02440 -0.00000 -0.00000 0.00002 0.00002 0.02442 D87 0.02598 -0.00000 -0.00000 0.00002 0.00002 0.02600 D88 -3.11461 -0.00000 -0.00000 0.00001 0.00001 -3.11460 D89 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 -0.00000 0.00001 0.00001 -3.13832 D93 3.13946 0.00000 0.00000 0.00001 0.00001 3.13947 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 0.00000 -0.00001 -0.00001 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-4.984866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662706 5.297926 7.303252 2 9 0 -1.115647 7.886214 3.839628 3 9 0 3.871818 9.625151 3.880089 4 8 0 3.127806 5.626001 4.908704 5 1 0 3.270971 5.387742 3.971103 6 7 0 5.252123 7.466605 0.949551 7 7 0 4.356881 6.058996 2.460739 8 7 0 4.951685 7.099809 3.082369 9 7 0 2.052622 7.546179 8.478879 10 7 0 -0.381532 9.414819 15.449951 11 6 0 4.559950 6.325025 1.183020 12 6 0 5.477059 7.928148 2.168117 13 6 0 4.940452 7.187662 4.534630 14 6 0 3.542839 6.931929 5.064742 15 6 0 2.414085 8.001713 4.925856 16 6 0 1.062372 7.493994 4.595199 17 6 0 0.109769 8.335801 4.150922 18 6 0 0.327059 9.769051 4.246939 19 6 0 1.611680 10.168272 4.193150 20 6 0 2.643235 9.340754 4.359978 21 6 0 3.073782 7.582711 6.296100 22 6 0 2.299653 6.919863 7.366323 23 6 0 1.022669 5.519495 8.877748 24 6 0 1.326998 6.766083 9.352720 25 6 0 0.954257 7.320398 10.668143 26 6 0 0.240988 6.558380 11.603405 27 6 0 -0.105493 7.092101 12.834236 28 6 0 0.262479 8.406681 13.146053 29 6 0 0.975819 9.178333 12.222522 30 6 0 1.316763 8.633821 10.993445 31 6 0 -0.094350 8.965049 14.422179 32 1 0 4.195894 5.673611 0.401807 33 1 0 5.998589 8.836206 2.433906 34 1 0 0.841140 6.442029 4.726761 35 1 0 -0.510051 10.399688 4.541238 36 1 0 3.695138 8.382541 6.686651 37 1 0 0.469685 4.725257 9.357340 38 1 0 -0.047757 5.538402 11.374885 39 1 0 -0.657259 6.498901 13.554575 40 1 0 1.257722 10.195505 12.470393 41 1 0 1.868634 9.222106 10.270273 42 1 0 5.320213 8.165844 4.818388 43 1 0 5.591554 6.411203 4.945090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139569 0.000000 3 F 5.943324 5.282078 0.000000 4 O 2.826307 4.925280 4.195808 0.000000 5 H 3.701054 5.049957 4.280764 0.977937 0.000000 6 N 7.612923 7.005506 3.892636 4.855455 4.168502 7 N 5.593544 5.932000 3.868760 2.773201 1.977620 8 N 5.646239 6.164770 2.860039 2.972229 2.558480 9 N 2.566861 5.628162 5.364743 4.193954 5.144246 10 N 9.353952 11.733505 12.328703 11.738333 12.701263 11 C 6.848810 6.458117 4.317238 4.052209 3.211444 12 C 6.916428 6.801433 2.896113 4.281319 3.817230 13 C 4.688282 6.135742 2.740758 2.421652 2.518818 14 C 3.348999 4.910505 2.960587 1.379147 1.911668 15 C 3.677913 3.694894 2.419538 2.480664 2.911812 16 C 3.537890 2.338480 3.598083 2.802446 3.115077 17 C 4.645158 1.341893 3.986074 4.126233 4.326267 18 C 5.578169 2.406737 3.566595 5.044500 5.285695 19 C 5.778894 3.573665 2.345466 4.841785 5.065177 20 C 5.095955 4.063945 1.349293 3.786198 4.021390 21 C 2.868054 4.865972 3.262750 2.399270 3.203496 22 C 1.743663 5.003567 4.684455 2.898242 3.849464 23 C 1.713995 5.962919 7.067578 4.494024 5.398832 24 C 2.543326 6.133139 6.678329 4.928689 5.885632 25 C 3.989334 7.157741 7.739620 6.384859 7.345248 26 C 4.701206 7.992486 9.068496 7.349970 8.294771 27 C 6.077613 9.085923 10.119886 8.684338 9.636415 28 C 6.764859 9.422296 10.018487 9.154026 10.116557 29 C 6.303062 8.735943 8.842095 8.410828 9.366014 30 C 4.986522 7.592933 7.623049 7.025021 7.979301 31 C 8.198424 10.686314 11.282814 10.584787 11.547619 32 H 7.361258 6.702738 5.274291 4.631976 3.698253 33 H 7.418210 7.313747 2.690173 4.967035 4.657765 34 H 2.936367 2.588762 4.475950 2.434717 2.754382 35 H 6.194964 2.678910 4.498645 6.013080 6.304030 36 H 3.745107 5.612088 3.074425 3.328885 4.064843 37 H 2.443466 6.553630 8.098380 5.259972 6.107180 38 H 4.422862 7.964465 9.393432 7.204399 8.114964 39 H 6.775221 9.824202 11.130214 9.478383 10.416746 40 H 7.130894 9.244232 8.997340 9.030876 9.970241 41 H 4.923902 7.214135 6.708923 6.577530 7.506560 42 H 5.270376 6.515863 2.260051 3.356428 3.554594 43 H 4.715523 6.955878 3.797523 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181315 6.613572 6.142160 0.000000 10 N 15.677857 14.227920 13.666000 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411372 12 C 1.322316 2.198671 1.340903 7.190159 14.592477 13 C 3.609396 2.432173 1.454960 4.901550 12.346172 14 C 4.488021 2.864526 2.437793 3.775497 11.376202 15 C 4.914448 3.691260 3.263631 3.600297 10.980387 16 C 5.553874 4.179585 4.191753 4.008278 11.117556 17 C 6.119484 5.106713 5.110150 4.809304 11.361061 18 C 6.358481 5.761465 5.465184 5.082130 11.230986 19 C 5.574295 5.236747 4.669575 5.043538 11.456708 20 C 4.685055 4.160964 3.461655 4.531520 11.495312 21 C 5.774447 4.321810 3.753369 2.410109 9.954336 22 C 7.084558 5.388695 5.041618 1.300414 8.874604 23 C 9.194337 7.251623 7.177812 2.308104 7.767829 24 C 9.301107 7.561717 7.250313 1.377925 6.863752 25 C 10.627514 8.973876 8.577415 2.459727 5.388564 26 C 11.808512 10.038839 9.751506 3.744386 4.831428 27 C 13.041857 11.339732 10.985173 4.881883 3.509014 28 C 13.211168 11.681254 11.179191 5.072237 2.595965 29 C 12.177712 10.791397 10.181855 4.223541 3.509220 30 C 10.850311 9.416958 8.840304 2.836811 4.832661 31 C 14.571953 13.089486 12.551210 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563832 16.167748 33 H 2.153213 3.226270 2.128752 7.333248 14.507176 34 H 5.896936 4.200239 4.475855 4.094536 11.194606 35 H 7.396340 6.845226 6.545843 5.496802 10.953834 36 H 6.014770 4.867761 4.026806 2.570883 9.720095 37 H 10.053737 8.028217 8.068586 3.351863 7.735403 38 H 11.853029 9.956598 9.808070 4.102391 5.634197 39 H 13.955066 12.182295 11.894891 5.848327 3.488703 40 H 12.495277 11.265375 10.552900 4.856231 3.489181 41 H 10.070037 8.785525 8.104031 2.460016 5.650615 42 H 3.932108 3.305348 2.070268 4.945739 12.128477 43 H 4.146495 2.796510 2.086466 5.128340 12.451970 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058400 3.622720 1.516489 0.000000 15 C 4.628697 4.122178 2.682958 1.561349 0.000000 16 C 5.024192 5.056549 3.890631 2.586330 1.481297 17 C 5.714523 5.736332 4.980056 3.819934 2.453979 18 C 6.258297 5.850891 5.294310 4.365696 2.817817 19 C 5.702958 4.905107 4.481223 3.868199 2.423776 20 C 4.781368 3.851009 3.153333 2.666161 1.471651 21 C 5.471202 4.789083 2.596785 1.469617 1.577444 22 C 6.610296 6.175265 3.881239 2.615900 2.671960 23 C 8.507060 8.406091 6.082309 4.783852 4.869794 24 C 8.797188 8.378063 6.037282 4.829515 4.722887 25 C 10.196045 9.647567 7.316238 6.184639 5.963987 26 C 11.282389 10.877379 8.511670 7.334566 7.169046 27 C 12.574005 12.067725 9.713606 8.584930 8.349739 28 C 12.880827 12.162892 9.875527 8.845521 8.506765 29 C 11.952320 11.086713 8.876078 7.929044 7.529567 30 C 10.587409 9.782252 7.545779 6.557542 6.198331 31 C 14.279620 13.501030 11.237079 10.243258 9.869164 32 H 1.080357 3.137542 4.463961 4.873685 5.390911 33 H 3.152844 1.080373 2.872350 4.071643 4.444644 34 H 5.138224 5.499724 4.171000 2.766480 2.224053 35 H 7.320207 6.898240 6.326542 5.359602 3.801157 36 H 5.938959 4.878409 2.758575 2.181298 2.210549 37 H 9.279495 9.328303 7.022088 5.721894 5.844134 38 H 11.212665 10.999958 8.625043 7.392713 7.329293 39 H 13.427765 13.012457 10.638052 9.481856 9.281508 40 H 12.381039 11.361365 9.251268 8.409302 7.941659 41 H 9.910319 8.963258 6.817083 5.928358 5.509053 42 H 4.145180 2.665528 1.087004 2.177682 2.912743 43 H 3.901897 3.166356 1.093298 2.117240 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733512 2.358153 1.332938 0.000000 21 C 2.635660 3.735547 4.064926 3.639405 2.650406 22 C 3.088627 4.139961 4.662569 4.592874 3.875160 23 C 4.715978 5.577442 6.323527 6.625974 6.135022 24 C 4.820154 5.568157 6.007220 6.186849 5.769652 25 C 6.076386 6.649690 6.900806 7.104092 6.835746 26 C 7.117934 7.662634 8.027042 8.355956 8.122784 27 C 8.331096 8.774570 9.005267 9.331660 9.188308 28 C 8.636546 8.996707 9.003024 9.223775 9.150716 29 C 7.811564 8.161534 8.023699 8.115116 8.039045 30 C 6.503958 6.954551 6.912568 6.977501 6.801629 31 C 10.003576 10.292538 10.215650 10.439890 10.434721 32 H 5.542318 6.151385 6.820964 6.422960 5.614784 33 H 5.553284 6.154409 6.026901 4.910632 3.901630 34 H 1.082997 2.110182 3.400527 3.842312 3.432883 35 H 3.304313 2.190013 1.088609 2.162513 3.331278 36 H 3.477807 4.391695 4.383897 3.707719 2.727284 37 H 5.540322 6.346051 7.181671 7.589429 7.141481 38 H 7.142889 7.748284 8.297379 8.704410 8.420703 39 H 9.177023 9.612036 9.914375 10.307698 10.173986 40 H 8.327965 8.601739 8.286929 8.284853 8.272187 41 H 5.986894 6.428500 6.241486 6.155703 5.962019 42 H 4.316296 5.255771 5.275264 4.260734 2.959183 43 H 4.669941 5.863851 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614009 2.217088 1.368282 0.000000 25 C 4.865794 3.587831 2.540363 1.475309 0.000000 26 C 6.102578 4.724578 3.019852 2.507616 1.401478 27 C 7.286681 5.975991 4.404502 3.778792 2.422220 28 C 7.450115 6.306028 5.208854 4.267803 2.792599 29 C 6.486134 5.516873 4.957500 3.765374 2.422495 30 C 5.124158 4.130343 3.776465 2.486067 1.400826 31 C 8.830689 7.726521 6.622709 5.705707 4.230513 32 H 6.296545 7.324845 9.051778 9.462711 10.891178 33 H 5.004227 6.456255 8.791101 8.601114 9.774743 34 H 2.957815 3.053338 4.256139 4.662678 6.007024 35 H 4.884543 5.290059 6.706030 6.303031 7.011789 36 H 1.085515 2.132782 4.487764 3.915220 4.949025 37 H 4.931283 3.482704 1.080099 2.213589 2.947502 38 H 6.302163 4.846374 2.716958 2.736111 2.163106 39 H 8.232907 6.871317 5.064988 4.654486 3.406366 40 H 6.945982 6.153615 5.901476 4.635259 3.406823 41 H 4.464757 3.730821 4.045258 2.677186 2.147296 42 H 2.751387 4.143456 6.476917 6.202038 7.348196 43 H 3.088176 4.117975 6.093903 6.143255 7.421892 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912174 13.231755 13.614596 12.742890 11.368158 33 H 11.064274 12.184769 12.158846 11.007373 9.758389 34 H 6.903763 8.188398 8.664824 7.980722 6.655936 35 H 8.074275 8.937428 8.866325 7.918436 6.934443 36 H 6.279584 7.341855 7.314889 6.218830 4.926284 37 H 2.908169 4.245184 5.286792 5.319335 4.321025 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626640 9.738842 9.746214 8.644079 7.374140 43 H 8.543030 9.754927 9.981822 9.051134 7.732817 31 32 33 34 35 31 C 0.000000 32 H 15.026995 0.000000 33 H 13.448390 4.169070 0.000000 34 H 10.061903 5.527212 6.130950 0.000000 35 H 9.993197 7.849625 7.017672 4.186073 0.000000 36 H 8.633534 6.862093 4.857730 3.968887 5.133741 37 H 6.629220 9.746054 9.767426 4.952529 7.506923 38 H 4.585857 11.765853 11.286050 6.767882 8.399080 39 H 2.674226 14.043842 13.169380 8.954257 9.822324 40 H 2.674245 13.218591 11.182781 8.615449 8.126390 41 H 4.599751 10.742187 8.866459 6.286103 6.314007 42 H 11.053914 5.194373 2.568138 4.800212 6.249709 43 H 11.343141 4.809712 3.514593 4.755528 7.300732 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639121 2.235942 0.000000 39 H 8.346246 4.693889 2.458679 0.000000 40 H 6.532955 6.343163 4.959136 4.302032 0.000000 41 H 4.108933 4.797099 4.296790 4.958086 2.482186 42 H 2.485606 7.481133 8.871652 10.715868 8.898120 43 H 3.242777 6.967346 8.596852 10.638542 9.472762 41 42 43 41 H 0.000000 42 H 6.538512 0.000000 43 H 7.079469 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276365 0.0637318 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3637796632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000096 0.000046 -0.000036 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1991 1905. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000607 -0.000000153 -0.000000932 2 9 0.000000382 0.000002178 -0.000000047 3 9 0.000000765 0.000001125 0.000001039 4 8 -0.000000325 0.000000611 -0.000001123 5 1 -0.000000227 0.000001171 -0.000000792 6 7 0.000000359 0.000002349 0.000000262 7 7 0.000000072 0.000001609 -0.000000827 8 7 0.000000066 0.000001618 -0.000000022 9 7 -0.000000091 -0.000000898 -0.000000476 10 7 -0.000000249 -0.000003503 0.000000798 11 6 -0.000000147 0.000001819 -0.000000431 12 6 0.000000530 0.000001776 0.000000431 13 6 0.000000322 0.000000562 0.000000010 14 6 -0.000000300 0.000000893 -0.000000291 15 6 0.000000421 0.000000558 0.000000228 16 6 0.000000169 0.000001436 -0.000000064 17 6 0.000000059 0.000001519 0.000000098 18 6 0.000000680 0.000001765 0.000001105 19 6 0.000000606 0.000001280 0.000001052 20 6 0.000000256 0.000001235 0.000000876 21 6 0.000000196 0.000000202 -0.000000007 22 6 -0.000000014 0.000000072 -0.000000198 23 6 -0.000000333 -0.000000785 -0.000001168 24 6 -0.000000420 -0.000001219 -0.000000224 25 6 -0.000000151 -0.000001730 -0.000000384 26 6 -0.000000617 -0.000001766 -0.000000270 27 6 -0.000000470 -0.000002805 -0.000000572 28 6 -0.000000246 -0.000002222 0.000000371 29 6 0.000000093 -0.000002321 0.000000632 30 6 -0.000000056 -0.000001375 0.000000626 31 6 -0.000000137 -0.000003304 0.000000246 32 1 0.000000016 0.000002718 -0.000000783 33 1 0.000000486 0.000001377 0.000000872 34 1 -0.000000044 0.000001306 -0.000000609 35 1 0.000000697 0.000001610 0.000001214 36 1 0.000000181 -0.000000248 0.000000480 37 1 -0.000000582 -0.000000957 -0.000001715 38 1 -0.000000841 -0.000001531 -0.000000901 39 1 -0.000000663 -0.000002639 -0.000000685 40 1 0.000000117 -0.000002435 0.000001142 41 1 -0.000000041 -0.000001563 0.000000904 42 1 0.000000279 0.000000339 0.000000478 43 1 -0.000000191 0.000000325 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000137 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 92 DE= 6.00D-11 DEPred=-4.98D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00070 0.00155 0.00279 0.00692 Eigenvalues --- 0.01057 0.01218 0.01526 0.01549 0.01708 Eigenvalues --- 0.01811 0.01856 0.01939 0.02012 0.02072 Eigenvalues --- 0.02097 0.02127 0.02147 0.02167 0.02176 Eigenvalues --- 0.02186 0.02207 0.02218 0.02339 0.02354 Eigenvalues --- 0.02448 0.02514 0.02574 0.02613 0.02825 Eigenvalues --- 0.03225 0.03366 0.04162 0.05301 0.05515 Eigenvalues --- 0.05841 0.05984 0.06756 0.06826 0.07507 Eigenvalues --- 0.08430 0.08455 0.09213 0.09967 0.12158 Eigenvalues --- 0.13053 0.14944 0.15396 0.15661 0.15981 Eigenvalues --- 0.16001 0.16017 0.16021 0.16123 0.16277 Eigenvalues --- 0.16805 0.16941 0.17980 0.19654 0.20506 Eigenvalues --- 0.21985 0.22248 0.22736 0.22976 0.23841 Eigenvalues --- 0.23983 0.24109 0.24618 0.24859 0.25038 Eigenvalues --- 0.25549 0.26010 0.27334 0.28570 0.29464 Eigenvalues --- 0.30026 0.30680 0.31257 0.32491 0.32826 Eigenvalues --- 0.33491 0.33915 0.34384 0.34683 0.35013 Eigenvalues --- 0.35080 0.35269 0.35381 0.35402 0.35448 Eigenvalues --- 0.35520 0.35570 0.35671 0.35957 0.36032 Eigenvalues --- 0.36681 0.37656 0.38955 0.40131 0.42397 Eigenvalues --- 0.42848 0.44099 0.45655 0.45859 0.46613 Eigenvalues --- 0.47072 0.47757 0.48657 0.49730 0.50766 Eigenvalues --- 0.51500 0.51888 0.52498 0.52725 0.54303 Eigenvalues --- 0.55395 0.56765 0.57855 0.58695 0.61825 Eigenvalues --- 0.64806 0.68881 1.30115 Eigenvalue 1 is 3.00D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50420 0.50296 0.47654 0.47530 0.06067 D83 D92 D4 D99 D57 1 0.06008 0.05944 -0.04992 -0.04585 0.04381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.42174127D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.24844 0.42680 0.32475 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00001 -0.00000 -0.00001 2.07656 A30 2.10665 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00001 -0.00000 -0.00001 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00001 3.13809 D3 -0.00851 0.00000 0.00000 0.00000 0.00001 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89812 0.00000 0.00001 -0.00000 0.00000 -0.89811 D6 1.64377 0.00000 0.00001 -0.00000 0.00000 1.64378 D7 2.86325 -0.00000 0.00001 -0.00000 0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 -0.00001 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00001 0.00001 0.00000 2.30569 D24 0.15228 0.00000 -0.00001 0.00001 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00001 0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 -0.00000 0.00001 -3.13971 D30 1.20838 0.00000 -0.00000 0.00000 -0.00000 1.20838 D31 -1.29079 0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48576 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86349 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 0.00000 -0.00000 2.92052 D38 1.61643 0.00000 -0.00000 0.00000 -0.00000 1.61643 D39 -0.03986 0.00000 0.00001 0.00000 0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00001 -2.55995 D41 2.45051 -0.00000 0.00001 0.00000 0.00001 2.45052 D42 -0.06959 -0.00000 0.00000 0.00000 0.00001 -0.06958 D43 0.07450 -0.00000 -0.00001 0.00000 -0.00001 0.07449 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66976 D45 -2.39751 -0.00000 -0.00001 0.00000 -0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 0.00001 -0.00000 -2.86867 D48 0.28797 -0.00000 -0.00001 0.00001 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30130 -0.00000 -0.00001 0.00001 -0.00000 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00001 0.00000 -0.82525 D53 0.05976 -0.00000 0.00001 -0.00001 0.00000 0.05976 D54 3.06510 0.00000 0.00001 -0.00001 0.00000 3.06510 D55 -2.48637 -0.00000 0.00001 -0.00001 -0.00000 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00000 0.51897 D57 1.22667 0.00000 0.00002 -0.00001 0.00001 1.22668 D58 -2.05117 0.00000 0.00001 -0.00001 0.00000 -2.05117 D59 -0.20718 0.00000 0.00001 -0.00000 0.00000 -0.20718 D60 -2.55909 0.00000 0.00001 -0.00000 0.00001 -2.55908 D61 2.32201 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00001 -0.26981 D72 2.65756 -0.00000 -0.00001 -0.00000 -0.00001 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11263 0.00000 0.00008 0.00001 0.00008 -0.11255 D76 3.01599 0.00000 0.00007 0.00001 0.00008 3.01607 D77 1.20730 0.00000 0.00007 0.00001 0.00008 1.20738 D78 -1.94727 0.00000 0.00007 0.00001 0.00007 -1.94719 D79 -2.72974 0.00000 0.00007 0.00001 0.00007 -2.72967 D80 0.39888 0.00000 0.00006 0.00001 0.00007 0.39895 D81 0.00698 -0.00000 -0.00001 -0.00000 -0.00001 0.00697 D82 -3.13708 -0.00000 -0.00001 0.00000 -0.00001 -3.13709 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00001 0.00000 -0.00001 -0.00083 D85 -3.11816 -0.00000 -0.00002 0.00000 -0.00002 -3.11818 D86 0.02442 -0.00000 -0.00002 0.00000 -0.00002 0.02441 D87 0.02600 -0.00000 -0.00002 0.00000 -0.00002 0.02599 D88 -3.11460 0.00000 -0.00001 0.00000 -0.00001 -3.11461 D89 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13903 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00001 -3.13833 D93 3.13947 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-9.964599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662845 5.297863 7.303295 2 9 0 -1.115651 7.886277 3.839792 3 9 0 3.871843 9.625141 3.880096 4 8 0 3.127812 5.625989 4.908682 5 1 0 3.270952 5.387742 3.971073 6 7 0 5.252048 7.466618 0.949501 7 7 0 4.356827 6.059002 2.460693 8 7 0 4.951659 7.099800 3.082321 9 7 0 2.052663 7.546155 8.478879 10 7 0 -0.381707 9.414889 15.449851 11 6 0 4.559866 6.325044 1.182973 12 6 0 5.477022 7.928143 2.168066 13 6 0 4.940467 7.187633 4.534584 14 6 0 3.542865 6.931909 5.064730 15 6 0 2.414123 8.001710 4.925893 16 6 0 1.062390 7.494016 4.595278 17 6 0 0.109783 8.335842 4.151045 18 6 0 0.327099 9.769087 4.247076 19 6 0 1.611724 10.168290 4.193241 20 6 0 2.643273 9.340755 4.360024 21 6 0 3.073852 7.582678 6.296112 22 6 0 2.299731 6.919827 7.366340 23 6 0 1.022785 5.519440 8.877780 24 6 0 1.327056 6.766051 9.352728 25 6 0 0.954269 7.320386 10.668130 26 6 0 0.240995 6.558372 11.603392 27 6 0 -0.105533 7.092115 12.834201 28 6 0 0.262395 8.406712 13.145996 29 6 0 0.975738 9.178361 12.222464 30 6 0 1.316730 8.633828 10.993410 31 6 0 -0.094484 8.965102 14.422098 32 1 0 4.195782 5.673644 0.401761 33 1 0 5.998569 8.836192 2.433854 34 1 0 0.841148 6.442052 4.726838 35 1 0 -0.509990 10.399733 4.541417 36 1 0 3.695229 8.382493 6.686660 37 1 0 0.469826 4.725189 9.357380 38 1 0 -0.047722 5.538383 11.374889 39 1 0 -0.657303 6.498918 13.554539 40 1 0 1.257607 10.195547 12.470318 41 1 0 1.868603 9.222111 10.270238 42 1 0 5.320250 8.165805 4.818346 43 1 0 5.591569 6.411158 4.945015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943340 5.282080 0.000000 4 O 2.826299 4.925282 4.195806 0.000000 5 H 3.701052 5.049970 4.280759 0.977937 0.000000 6 N 7.612922 7.005533 3.892631 4.855452 4.168497 7 N 5.593537 5.932021 3.868755 2.773198 1.977616 8 N 5.646228 6.164784 2.860034 2.972227 2.558476 9 N 2.566861 5.628057 5.364737 4.193959 5.144248 10 N 9.353955 11.733235 12.328670 11.738344 12.701266 11 C 6.848808 6.458145 4.317232 4.052205 3.211439 12 C 6.916421 6.801452 2.896109 4.281317 3.817226 13 C 4.688261 6.135748 2.740759 2.421652 2.518816 14 C 3.348992 4.910505 2.960588 1.379148 1.911668 15 C 3.677940 3.694895 2.419539 2.480665 2.911815 16 C 3.537936 2.338481 3.598084 2.802448 3.115087 17 C 4.645212 1.341892 3.986077 4.126235 4.326277 18 C 5.578220 2.406737 3.566596 5.044500 5.285701 19 C 5.778936 3.573665 2.345466 4.841784 5.065179 20 C 5.095984 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865965 3.262756 2.399271 3.203497 22 C 1.743664 5.003539 4.684459 2.898243 3.849466 23 C 1.713995 5.962898 7.067585 4.494022 5.398831 24 C 2.543326 6.133041 6.678326 4.928693 5.885633 25 C 3.989335 7.157583 7.739608 6.384866 7.345250 26 C 4.701210 7.992328 9.068486 7.349979 8.294776 27 C 6.077617 9.085727 10.119869 8.684348 9.636419 28 C 6.764862 9.422064 10.018462 9.154036 10.116561 29 C 6.303063 8.735708 8.842067 8.410837 9.366016 30 C 4.986522 7.592731 7.623027 7.025028 7.979302 31 C 8.198427 10.686058 11.282783 10.584798 11.547622 32 H 7.361260 6.702770 5.274285 4.631972 3.698248 33 H 7.418202 7.313763 2.690171 4.967034 4.657762 34 H 2.936407 2.588764 4.475951 2.434719 2.754395 35 H 6.195019 2.678911 4.498645 6.013079 6.304036 36 H 3.745099 5.612081 3.074438 3.328886 4.064844 37 H 2.443464 6.553624 8.098388 5.259966 6.107175 38 H 4.422869 7.964344 9.393429 7.204410 8.114973 39 H 6.775225 9.824009 11.130197 9.478394 10.416752 40 H 7.130894 9.243974 8.997305 9.030884 9.970241 41 H 4.923902 7.213936 6.708899 6.577537 7.506561 42 H 5.270357 6.515867 2.260057 3.356428 3.554593 43 H 4.715483 6.955882 3.797525 2.586100 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142170 0.000000 10 N 15.677854 14.227926 13.666024 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411362 12 C 1.322316 2.198671 1.340903 7.190167 14.592495 13 C 3.609396 2.432173 1.454960 4.901572 12.346224 14 C 4.488022 2.864526 2.437793 3.775501 11.376211 15 C 4.914452 3.691264 3.263632 3.600263 10.980319 16 C 5.553888 4.179597 4.191761 4.008207 11.117415 17 C 6.119504 5.106729 5.110161 4.809214 11.360850 18 C 6.358497 5.761476 5.465191 5.082043 11.230763 19 C 5.574302 5.236751 4.669577 5.043482 11.456554 20 C 4.685058 4.160965 3.461655 4.531487 11.495227 21 C 5.774449 4.321811 3.753369 2.410111 9.954337 22 C 7.084559 5.388694 5.041619 1.300413 8.874604 23 C 9.194334 7.251618 7.177809 2.308104 7.767833 24 C 9.301107 7.561718 7.250320 1.377926 6.863754 25 C 10.627513 8.973879 8.577428 2.459727 5.388565 26 C 11.808512 10.038844 9.751520 3.744387 4.831427 27 C 13.041857 11.339737 10.985191 4.881884 3.509014 28 C 13.211166 11.681259 11.179211 5.072238 2.595965 29 C 12.177709 10.791401 10.181875 4.223540 3.509220 30 C 10.850310 9.416962 8.840321 2.836810 4.832661 31 C 14.571950 13.089491 12.551233 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167725 33 H 2.153213 3.226270 2.128752 7.333260 14.507205 34 H 5.896952 4.200254 4.475865 4.094463 11.194469 35 H 7.396358 6.845237 6.545849 5.496700 10.953552 36 H 6.014774 4.867763 4.026807 2.570901 9.720121 37 H 10.053731 8.028208 8.068579 3.351863 7.735411 38 H 11.853033 9.956605 9.808085 4.102395 5.634196 39 H 13.955066 12.182300 11.894909 5.848329 3.488703 40 H 12.495273 11.265378 10.552921 4.856230 3.489182 41 H 10.070035 8.785529 8.104048 2.460015 5.650614 42 H 3.932109 3.305348 2.070268 4.945765 12.128537 43 H 4.146494 2.796508 2.086466 5.128378 12.452067 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122180 2.682957 1.561348 0.000000 16 C 5.024207 5.056559 3.890634 2.586330 1.481297 17 C 5.714544 5.736347 4.980060 3.819934 2.453980 18 C 6.258313 5.850903 5.294311 4.365695 2.817815 19 C 5.702964 4.905112 4.481223 3.868198 2.423776 20 C 4.781371 3.851011 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881242 2.615900 2.671954 23 C 8.507056 8.406089 6.082306 4.783850 4.869794 24 C 8.797184 8.378069 6.037299 4.829518 4.722863 25 C 10.196040 9.647577 7.316268 6.184644 5.963946 26 C 11.282386 10.877390 8.511701 7.334574 7.169010 27 C 12.574000 12.067738 9.713644 8.584937 8.349692 28 C 12.880820 12.162907 9.875572 8.845529 8.506706 29 C 11.952312 11.086727 8.876124 7.929050 7.529502 30 C 10.587402 9.782265 7.545818 6.557548 6.198274 31 C 14.279612 13.501046 11.237128 10.243266 9.869100 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071644 4.444646 34 H 5.138242 5.499736 4.171003 2.766478 2.224051 35 H 7.320225 6.898251 6.326541 5.359598 3.801154 36 H 5.938962 4.878412 2.758575 2.181298 2.210549 37 H 9.279488 9.328299 7.022081 5.721890 5.844138 38 H 11.212666 10.999970 8.625070 7.392722 7.329271 39 H 13.427760 13.012471 10.638089 9.481864 9.281464 40 H 12.381028 11.361381 9.251317 8.409308 7.941586 41 H 9.910313 8.963272 6.817124 5.928363 5.508992 42 H 4.145181 2.665529 1.087004 2.177682 2.912742 43 H 3.901896 3.166356 1.093298 2.117240 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064922 3.639405 2.650409 22 C 3.088607 4.139938 4.662550 4.592866 3.875158 23 C 4.715967 5.577429 6.323520 6.625976 6.135026 24 C 4.820095 5.568079 6.007148 6.186806 5.769629 25 C 6.076296 6.649563 6.900682 7.104011 6.835702 26 C 7.117850 7.662511 8.026923 8.355880 8.122744 27 C 8.330992 8.774418 9.005114 9.331560 9.188253 28 C 8.636422 8.996524 9.002834 9.223646 9.150645 29 C 7.811434 8.161343 8.023498 8.114977 8.038968 30 C 6.503842 6.954385 6.912395 6.977384 6.801563 31 C 10.003442 10.292337 10.215439 10.439746 10.434642 32 H 5.542335 6.151408 6.820983 6.422968 5.614787 33 H 5.553292 6.154421 6.026910 4.910636 3.901632 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391690 4.383893 3.707722 2.727290 37 H 5.540320 6.346051 7.181677 7.589440 7.141490 38 H 7.142828 7.748194 8.297294 8.704359 8.420678 39 H 9.176924 9.611888 9.914229 10.307602 10.173934 40 H 8.327823 8.601529 8.286702 8.284693 8.272097 41 H 5.986775 6.428331 6.241306 6.155577 5.961948 42 H 4.316298 5.255775 5.275265 4.260735 2.959184 43 H 4.669942 5.863854 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324844 9.051773 9.462703 10.891166 33 H 5.004229 6.456258 8.791101 8.601124 9.774760 34 H 2.957805 3.053310 4.256116 4.662611 6.006930 35 H 4.884534 5.290035 6.706020 6.302944 7.011636 36 H 1.085515 2.132785 4.487765 3.915233 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147296 42 H 2.751387 4.143460 6.476917 6.202058 7.348230 43 H 3.088174 4.117979 6.093898 6.143285 7.421946 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231740 13.614577 12.742870 11.368142 33 H 11.064292 12.184790 12.158871 11.007398 9.758410 34 H 6.903674 8.188292 8.664702 7.980596 6.655823 35 H 8.074126 8.937236 8.866086 7.918183 6.934229 36 H 6.279602 7.341876 7.314913 6.218856 4.926309 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147163 1.083337 42 H 8.626675 9.738884 9.746265 8.644132 7.374186 43 H 8.543085 9.754995 9.981904 9.051219 7.732890 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061772 5.527233 6.130960 0.000000 35 H 9.992930 7.849647 7.017680 4.186071 0.000000 36 H 8.633560 6.862096 4.857734 3.968877 5.133731 37 H 6.629228 9.746047 9.767423 4.952516 7.506929 38 H 4.585855 11.765848 11.286067 6.767814 8.398974 39 H 2.674226 14.043827 13.169401 8.954155 9.822139 40 H 2.674246 13.218568 11.182807 8.615314 8.126103 41 H 4.599750 10.742171 8.866481 6.285991 6.313786 42 H 11.053970 5.194374 2.568139 4.800213 6.249706 43 H 11.343232 4.809710 3.514594 4.755529 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639137 2.235952 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.532983 6.343169 4.959135 4.302032 0.000000 41 H 4.108961 4.797102 4.296791 4.958086 2.482185 42 H 2.485607 7.481128 8.871681 10.715910 8.898179 43 H 3.242775 6.967332 8.596896 10.638609 9.472856 41 42 43 41 H 0.000000 42 H 6.538561 0.000000 43 H 7.079543 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3659457779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000077 -0.000037 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1841 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000508 -0.000000090 -0.000001112 2 9 0.000000286 0.000002127 -0.000000040 3 9 0.000000677 0.000001118 0.000001003 4 8 -0.000000300 0.000000757 -0.000000775 5 1 -0.000000214 0.000001182 -0.000001018 6 7 0.000000344 0.000002247 0.000000171 7 7 -0.000000020 0.000001687 -0.000000597 8 7 0.000000160 0.000001291 -0.000000038 9 7 -0.000000057 -0.000000728 0.000000065 10 7 -0.000000166 -0.000003585 0.000000736 11 6 0.000000140 0.000002234 -0.000000478 12 6 0.000000349 0.000001660 0.000000354 13 6 0.000000099 0.000000616 -0.000000054 14 6 -0.000000001 0.000000648 -0.000000282 15 6 0.000000213 0.000000773 0.000000204 16 6 0.000000069 0.000001259 -0.000000136 17 6 0.000000332 0.000001685 0.000000219 18 6 0.000000587 0.000001716 0.000000899 19 6 0.000000531 0.000001366 0.000001288 20 6 0.000000497 0.000001101 0.000000875 21 6 0.000000063 0.000000153 0.000000091 22 6 -0.000000195 -0.000000249 -0.000000330 23 6 -0.000000570 -0.000000701 -0.000001050 24 6 -0.000000261 -0.000001011 -0.000000471 25 6 -0.000000288 -0.000001608 -0.000000254 26 6 -0.000000501 -0.000001848 -0.000000549 27 6 -0.000000474 -0.000002476 -0.000000452 28 6 -0.000000227 -0.000002510 0.000000323 29 6 -0.000000010 -0.000002317 0.000000650 30 6 -0.000000054 -0.000001700 0.000000476 31 6 -0.000000219 -0.000003136 0.000000431 32 1 0.000000048 0.000002690 -0.000000776 33 1 0.000000517 0.000001383 0.000000825 34 1 -0.000000062 0.000001307 -0.000000636 35 1 0.000000689 0.000001604 0.000001132 36 1 0.000000172 -0.000000176 0.000000487 37 1 -0.000000684 -0.000000845 -0.000001490 38 1 -0.000000692 -0.000001689 -0.000001101 39 1 -0.000000632 -0.000002618 -0.000000691 40 1 0.000000152 -0.000002458 0.000001178 41 1 0.000000088 -0.000001539 0.000000777 42 1 0.000000238 0.000000391 0.000000475 43 1 -0.000000115 0.000000291 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000026 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 93 DE= -5.37D-11 DEPred=-9.96D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00094 0.00128 0.00215 0.00646 Eigenvalues --- 0.01061 0.01226 0.01510 0.01549 0.01701 Eigenvalues --- 0.01814 0.01874 0.01972 0.02005 0.02073 Eigenvalues --- 0.02099 0.02128 0.02148 0.02168 0.02184 Eigenvalues --- 0.02204 0.02209 0.02219 0.02329 0.02369 Eigenvalues --- 0.02431 0.02514 0.02569 0.02587 0.02791 Eigenvalues --- 0.03202 0.03378 0.04243 0.05296 0.05504 Eigenvalues --- 0.05828 0.05984 0.06759 0.06803 0.07522 Eigenvalues --- 0.08344 0.08393 0.09134 0.09691 0.12415 Eigenvalues --- 0.13181 0.14484 0.15559 0.15602 0.15977 Eigenvalues --- 0.15989 0.16004 0.16020 0.16111 0.16178 Eigenvalues --- 0.16798 0.16918 0.17943 0.19462 0.20441 Eigenvalues --- 0.21956 0.22270 0.22711 0.23016 0.23852 Eigenvalues --- 0.23946 0.24059 0.24555 0.24810 0.25007 Eigenvalues --- 0.25299 0.26009 0.27303 0.28561 0.29490 Eigenvalues --- 0.29761 0.30673 0.31060 0.32509 0.32768 Eigenvalues --- 0.33427 0.33854 0.34334 0.34742 0.35013 Eigenvalues --- 0.35077 0.35252 0.35367 0.35404 0.35447 Eigenvalues --- 0.35509 0.35569 0.35674 0.35956 0.36035 Eigenvalues --- 0.36667 0.37450 0.38834 0.40121 0.42398 Eigenvalues --- 0.42831 0.44067 0.45421 0.45868 0.46556 Eigenvalues --- 0.46979 0.47708 0.48739 0.49629 0.50659 Eigenvalues --- 0.51079 0.51910 0.52011 0.52575 0.53816 Eigenvalues --- 0.55156 0.56744 0.57590 0.58522 0.61772 Eigenvalues --- 0.64776 0.68744 1.29936 Eigenvalue 1 is 4.50D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50868 0.50563 0.47869 0.47564 0.06174 D83 D92 D4 D99 D84 1 0.06035 0.05870 -0.04994 -0.04491 0.03156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.10523559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93428 0.06572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00001 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 0.00001 0.00001 3.13790 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00001 -0.89810 D6 1.64378 0.00000 -0.00000 0.00001 0.00001 1.64379 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 -0.00000 0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00000 -0.00002 -0.00002 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13971 0.00000 -0.00000 -0.00000 -0.00000 -3.13971 D30 1.20838 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00001 -0.00001 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00001 0.81831 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 -0.00000 0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00000 0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07450 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 0.00001 0.00001 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00001 -0.00001 2.87681 D51 2.30129 -0.00000 0.00000 -0.00002 -0.00002 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00002 -0.00002 -0.82526 D53 0.05976 0.00000 -0.00000 0.00002 0.00002 0.05978 D54 3.06510 0.00000 -0.00000 0.00002 0.00001 3.06512 D55 -2.48637 0.00000 0.00000 0.00002 0.00002 -2.48635 D56 0.51897 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22668 0.00000 -0.00000 0.00002 0.00002 1.22670 D58 -2.05117 0.00000 -0.00000 0.00002 0.00002 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00001 0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43676 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11255 -0.00000 -0.00001 -0.00004 -0.00004 -0.11259 D76 3.01607 -0.00000 -0.00001 -0.00003 -0.00004 3.01603 D77 1.20738 -0.00000 -0.00001 -0.00004 -0.00004 1.20733 D78 -1.94719 -0.00000 -0.00000 -0.00003 -0.00004 -1.94723 D79 -2.72967 -0.00000 -0.00000 -0.00003 -0.00004 -2.72971 D80 0.39895 -0.00000 -0.00000 -0.00003 -0.00003 0.39892 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00001 -3.13708 D83 -3.13996 -0.00000 0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11818 -0.00000 0.00000 -0.00007 -0.00007 -3.11825 D86 0.02441 -0.00000 0.00000 -0.00007 -0.00007 0.02433 D87 0.02599 -0.00000 0.00000 -0.00008 -0.00008 0.02591 D88 -3.11461 -0.00000 0.00000 -0.00008 -0.00008 -3.11469 D89 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00001 -0.00001 0.00425 D91 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D92 -3.13833 -0.00000 0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00115 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00001 0.00001 3.13908 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00164 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00054 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.389873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662797 5.297894 7.303275 2 9 0 -1.115668 7.886216 3.839741 3 9 0 3.871794 9.625152 3.880053 4 8 0 3.127826 5.626002 4.908695 5 1 0 3.270993 5.387740 3.971095 6 7 0 5.252084 7.466604 0.949519 7 7 0 4.356891 6.058984 2.460725 8 7 0 4.951678 7.099814 3.082342 9 7 0 2.052645 7.546171 8.478876 10 7 0 -0.381615 9.414853 15.449899 11 6 0 4.559939 6.325009 1.183002 12 6 0 5.477023 7.928159 2.168079 13 6 0 4.940459 7.187674 4.534603 14 6 0 3.542855 6.931931 5.064732 15 6 0 2.414097 8.001710 4.925869 16 6 0 1.062375 7.493992 4.595242 17 6 0 0.109757 8.335802 4.151004 18 6 0 0.327048 9.769052 4.247033 19 6 0 1.611667 10.168270 4.193205 20 6 0 2.643230 9.340755 4.359991 21 6 0 3.073815 7.582705 6.296101 22 6 0 2.299699 6.919850 7.366329 23 6 0 1.022747 5.519464 8.877765 24 6 0 1.327035 6.766067 9.352723 25 6 0 0.954266 7.320393 10.668133 26 6 0 0.240915 6.558408 11.603360 27 6 0 -0.105589 7.092139 12.834181 28 6 0 0.262439 8.406698 13.146022 29 6 0 0.975857 9.178319 12.222525 30 6 0 1.316825 8.633796 10.993459 31 6 0 -0.094414 8.965076 14.422136 32 1 0 4.195889 5.673582 0.401797 33 1 0 5.998535 8.836231 2.433857 34 1 0 0.841151 6.442024 4.726798 35 1 0 -0.510051 10.399685 4.541372 36 1 0 3.695175 8.382535 6.686648 37 1 0 0.469788 4.725212 9.357363 38 1 0 -0.047884 5.538450 11.374820 39 1 0 -0.657418 6.498964 13.554491 40 1 0 1.257802 10.195475 12.470414 41 1 0 1.868754 9.222059 10.270314 42 1 0 5.320216 8.165861 4.818352 43 1 0 5.591573 6.411223 4.945059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139586 0.000000 3 F 5.943339 5.282073 0.000000 4 O 2.826301 4.925289 4.195807 0.000000 5 H 3.701053 5.049993 4.280761 0.977937 0.000000 6 N 7.612916 7.005549 3.892630 4.855447 4.168491 7 N 5.593540 5.932063 3.868769 2.773199 1.977615 8 N 5.646231 6.164800 2.860040 2.972225 2.558472 9 N 2.566860 5.628091 5.364759 4.193955 5.144249 10 N 9.353955 11.733343 12.328709 11.738337 12.701266 11 C 6.848805 6.458184 4.317242 4.052203 3.211435 12 C 6.916419 6.801455 2.896101 4.281312 3.817220 13 C 4.688271 6.135753 2.740763 2.421653 2.518814 14 C 3.348995 4.910509 2.960592 1.379148 1.911669 15 C 3.677924 3.694895 2.419541 2.480664 2.911822 16 C 3.537908 2.338481 3.598080 2.802450 3.115100 17 C 4.645172 1.341893 3.986071 4.126240 4.326297 18 C 5.578180 2.406738 3.566595 5.044504 5.285721 19 C 5.778902 3.573662 2.345466 4.841784 5.065192 20 C 5.095968 4.063946 1.349293 3.786199 4.021399 21 C 2.868054 4.865962 3.262767 2.399271 3.203499 22 C 1.743664 5.003541 4.684470 2.898241 3.849467 23 C 1.713995 5.962887 7.067593 4.494021 5.398831 24 C 2.543326 6.133066 6.678344 4.928689 5.885633 25 C 3.989335 7.157634 7.739632 6.384861 7.345250 26 C 4.701210 7.992320 9.068499 7.349978 8.294776 27 C 6.077617 9.085745 10.119888 8.684345 9.636419 28 C 6.764862 9.422152 10.018495 9.154030 10.116560 29 C 6.303063 8.735850 8.842112 8.410828 9.366015 30 C 4.986522 7.592863 7.623070 7.025020 7.979302 31 C 8.198427 10.686158 11.282819 10.584791 11.547622 32 H 7.361256 6.702824 5.274297 4.631971 3.698246 33 H 7.418199 7.313748 2.690150 4.967028 4.657754 34 H 2.936387 2.588764 4.475945 2.434720 2.754403 35 H 6.194970 2.678914 4.498645 6.013080 6.304055 36 H 3.745103 5.612078 3.074454 3.328885 4.064844 37 H 2.443464 6.553608 8.098394 5.259965 6.107174 38 H 4.422870 7.964269 9.393430 7.204413 8.114974 39 H 6.775225 9.823992 11.130209 9.478392 10.416752 40 H 7.130894 9.244163 8.997362 9.030873 9.970240 41 H 4.923902 7.214119 6.708955 6.577525 7.506560 42 H 5.270368 6.515863 2.260058 3.356429 3.554591 43 H 4.715503 6.955891 3.797528 2.586106 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613579 6.142167 0.000000 10 N 15.677859 14.227929 13.666012 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810732 15.411374 12 C 1.322316 2.198671 1.340903 7.190163 14.592486 13 C 3.609396 2.432173 1.454960 4.901559 12.346194 14 C 4.488019 2.864532 2.437793 3.775500 11.376206 15 C 4.914455 3.691283 3.263637 3.600281 10.980355 16 C 5.553891 4.179623 4.191768 4.008238 11.117482 17 C 6.119521 5.106769 5.110176 4.809242 11.360935 18 C 6.358525 5.761522 5.465211 5.082064 11.230845 19 C 5.574328 5.236791 4.669594 5.043495 11.456613 20 C 4.685070 4.160994 3.461666 4.531505 11.495271 21 C 5.774450 4.321819 3.753372 2.410110 9.954335 22 C 7.084558 5.388700 5.041619 1.300413 8.874604 23 C 9.194331 7.251621 7.177808 2.308104 7.767833 24 C 9.301107 7.561721 7.250317 1.377926 6.863754 25 C 10.627515 8.973882 8.577423 2.459727 5.388565 26 C 11.808512 10.038847 9.751521 3.744388 4.831427 27 C 13.041858 11.339741 10.985188 4.881884 3.509014 28 C 13.211170 11.681261 11.179202 5.072237 2.595965 29 C 12.177715 10.791403 10.181860 4.223539 3.509220 30 C 10.850315 9.416964 8.840307 2.836809 4.832661 31 C 14.571955 13.089494 12.551222 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563836 16.167747 33 H 2.153214 3.226270 2.128752 7.333250 14.507187 34 H 5.896942 4.200266 4.475863 4.094503 11.194542 35 H 7.396389 6.845284 6.545869 5.496717 10.953646 36 H 6.014778 4.867770 4.026810 2.570893 9.720106 37 H 10.053727 8.028209 8.068578 3.351863 7.735413 38 H 11.853030 9.956610 9.808092 4.102396 5.634195 39 H 13.955066 12.182304 11.894910 5.848329 3.488703 40 H 12.495281 11.265380 10.552901 4.856229 3.489182 41 H 10.070042 8.785530 8.104029 2.460013 5.650614 42 H 3.932108 3.305349 2.070268 4.945753 12.128506 43 H 4.146495 2.796503 2.086466 5.128351 12.452006 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058404 3.622717 1.516489 0.000000 15 C 4.628716 4.122176 2.682955 1.561347 0.000000 16 C 5.024227 5.056554 3.890636 2.586332 1.481299 17 C 5.714582 5.736350 4.980064 3.819936 2.453980 18 C 6.258361 5.850913 5.294315 4.365695 2.817816 19 C 5.703007 4.905121 4.481223 3.868196 2.423773 20 C 4.781397 3.851011 3.153333 2.666161 1.471652 21 C 5.471210 4.789083 2.596784 1.469617 1.577443 22 C 6.610299 6.175264 3.881239 2.615900 2.671957 23 C 8.507056 8.406086 6.082307 4.783851 4.869793 24 C 8.797189 8.378065 6.037290 4.829517 4.722875 25 C 10.196047 9.647571 7.316252 6.184642 5.963966 26 C 11.282389 10.877388 8.511699 7.334574 7.169011 27 C 12.574005 12.067734 9.713636 8.584937 8.349702 28 C 12.880830 12.162899 9.875547 8.845525 8.506736 29 C 11.952325 11.086716 8.876085 7.929044 7.529550 30 C 10.587415 9.782255 7.545781 6.557542 6.198321 31 C 14.279622 13.501038 11.237100 10.243262 9.869133 32 H 1.080357 3.137543 4.463960 4.873690 5.390936 33 H 3.152845 1.080373 2.872350 4.071636 4.444631 34 H 5.138245 5.499723 4.171003 2.766480 2.224052 35 H 7.320275 6.898262 6.326541 5.359596 3.801153 36 H 5.938969 4.878413 2.758573 2.181299 2.210550 37 H 9.279486 9.328295 7.022082 5.721890 5.844135 38 H 11.212665 10.999972 8.625084 7.392726 7.329254 39 H 13.427763 13.012469 10.638089 9.481865 9.281463 40 H 12.381045 11.361367 9.251266 8.409299 7.941648 41 H 9.910328 8.963258 6.817072 5.928354 5.509060 42 H 4.145181 2.665528 1.087004 2.177681 2.912736 43 H 3.901894 3.166360 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759551 2.369696 1.346298 0.000000 20 C 2.442331 2.733513 2.358155 1.332937 0.000000 21 C 2.635656 3.735537 4.064913 3.639395 2.650408 22 C 3.088614 4.139938 4.662543 4.592858 3.875159 23 C 4.715966 5.577417 6.323501 6.625959 6.135023 24 C 4.820118 5.568098 6.007158 6.186811 5.769641 25 C 6.076334 6.649604 6.900714 7.104033 6.835724 26 C 7.117853 7.662503 8.026905 8.355865 8.122744 27 C 8.331010 8.774431 9.005117 9.331560 9.188262 28 C 8.636479 8.996593 9.002898 9.223692 9.150681 29 C 7.811523 8.161459 8.023614 8.115063 8.039027 30 C 6.503928 6.954495 6.912505 6.977464 6.801620 31 C 10.003504 10.292416 10.215514 10.439800 10.434682 32 H 5.542362 6.151458 6.821044 6.423021 5.614820 33 H 5.553275 6.154407 6.026899 4.910625 3.901615 34 H 1.082997 2.110182 3.400528 3.842308 3.432882 35 H 3.304313 2.190015 1.088609 2.162513 3.331278 36 H 3.477804 4.391685 4.383882 3.707710 2.727289 37 H 5.540316 6.346035 7.181655 7.589421 7.141485 38 H 7.142793 7.748132 8.297223 8.704306 8.420655 39 H 9.176923 9.611873 9.914203 10.307581 10.173931 40 H 8.327937 8.601685 8.286865 8.284815 8.272177 41 H 5.986894 6.428490 6.241471 6.155702 5.962031 42 H 4.316294 5.255770 5.275258 4.260726 2.959176 43 H 4.669946 5.863859 6.283111 5.524522 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019856 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450115 6.306028 5.208858 4.267804 2.792600 29 C 6.486132 5.516872 4.957503 3.765375 2.422496 30 C 5.124157 4.130342 3.776467 2.486067 1.400826 31 C 8.830689 7.726521 6.622714 5.705708 4.230514 32 H 6.296556 7.324850 9.051774 9.462712 10.891178 33 H 5.004222 6.456251 8.791095 8.601115 9.774749 34 H 2.957813 3.053327 4.256128 4.662646 6.006979 35 H 4.884521 5.290022 6.705992 6.302948 7.011667 36 H 1.085515 2.132783 4.487765 3.915227 4.949035 37 H 4.931283 3.482704 1.080099 2.213591 2.947508 38 H 6.302172 4.846381 2.716964 2.736115 2.163107 39 H 8.232911 6.871320 5.064992 4.654488 3.406367 40 H 6.945978 6.153612 5.901479 4.635259 3.406823 41 H 4.464753 3.730818 4.045260 2.677186 2.147296 42 H 2.751386 4.143458 6.476919 6.202050 7.348215 43 H 3.088170 4.117971 6.093898 6.143265 7.421913 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912168 13.231749 13.614596 12.742896 11.368165 33 H 11.064287 12.184782 12.158855 11.007376 9.758390 34 H 6.903690 8.188322 8.664767 7.980688 6.655913 35 H 8.074097 8.937233 8.866157 7.918319 6.934354 36 H 6.279602 7.341872 7.314900 6.218834 4.926287 37 H 2.908177 4.245193 5.286801 5.319344 4.321031 38 H 1.084412 2.132373 3.385307 3.874957 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147163 1.083337 42 H 8.626675 9.738878 9.746240 8.644090 7.374147 43 H 8.543078 9.754975 9.981853 9.051142 7.732817 31 32 33 34 35 31 C 0.000000 32 H 15.026993 0.000000 33 H 13.448400 4.169070 0.000000 34 H 10.061841 5.527242 6.130939 0.000000 35 H 9.993016 7.849713 7.017670 4.186074 0.000000 36 H 8.633545 6.862106 4.857730 3.968885 5.133715 37 H 6.629230 9.746045 9.767418 4.952524 7.506897 38 H 4.585855 11.765844 11.286069 6.767793 8.398882 39 H 2.674227 14.043831 13.169397 8.954167 9.822100 40 H 2.674245 13.218600 11.182780 8.615427 8.126298 41 H 4.599750 10.742200 8.866454 6.286106 6.313976 42 H 11.053941 5.194374 2.568137 4.800210 6.249696 43 H 11.343174 4.809706 3.514601 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639146 2.235950 0.000000 39 H 8.346267 4.693897 2.458676 0.000000 40 H 6.532954 6.343171 4.959135 4.302032 0.000000 41 H 4.108926 4.797105 4.296791 4.958086 2.482185 42 H 2.485606 7.481131 8.871699 10.715912 8.898123 43 H 3.242766 6.967334 8.596920 10.638605 9.472756 41 42 43 41 H 0.000000 42 H 6.538503 0.000000 43 H 7.079443 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276377 0.0637321 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3645730839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000008 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3116 2926. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2801 1353. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000461 -0.000000125 -0.000001030 2 9 0.000000404 0.000002166 -0.000000058 3 9 0.000000608 0.000001174 0.000001107 4 8 -0.000000158 0.000000598 -0.000001010 5 1 -0.000000302 0.000001232 -0.000000922 6 7 0.000000350 0.000002293 0.000000219 7 7 -0.000000017 0.000001699 -0.000000674 8 7 0.000000101 0.000001338 0.000000090 9 7 -0.000000101 -0.000000753 -0.000000249 10 7 -0.000000237 -0.000003505 0.000000735 11 6 0.000000139 0.000002243 -0.000000447 12 6 0.000000394 0.000001568 0.000000102 13 6 0.000000257 0.000000500 -0.000000059 14 6 -0.000000186 0.000000747 0.000000009 15 6 0.000000168 0.000000944 0.000000049 16 6 0.000000260 0.000001406 -0.000000118 17 6 0.000000006 0.000001599 0.000000203 18 6 0.000000621 0.000001514 0.000001001 19 6 0.000000900 0.000001527 0.000001122 20 6 0.000000248 0.000000966 0.000000868 21 6 0.000000274 0.000000133 0.000000039 22 6 -0.000000165 -0.000000113 -0.000000286 23 6 -0.000000475 -0.000000765 -0.000001064 24 6 -0.000000428 -0.000001055 -0.000000334 25 6 -0.000000302 -0.000001604 -0.000000239 26 6 -0.000000486 -0.000001857 -0.000000568 27 6 -0.000000488 -0.000002507 -0.000000412 28 6 -0.000000228 -0.000002499 0.000000333 29 6 0.000000020 -0.000002281 0.000000562 30 6 -0.000000028 -0.000001653 0.000000513 31 6 -0.000000182 -0.000003243 0.000000466 32 1 0.000000014 0.000002717 -0.000000754 33 1 0.000000518 0.000001375 0.000000866 34 1 -0.000000095 0.000001279 -0.000000591 35 1 0.000000634 0.000001618 0.000001170 36 1 0.000000132 -0.000000227 0.000000484 37 1 -0.000000702 -0.000000850 -0.000001451 38 1 -0.000000665 -0.000001694 -0.000001088 39 1 -0.000000613 -0.000002611 -0.000000682 40 1 0.000000121 -0.000002452 0.000001177 41 1 0.000000068 -0.000001553 0.000000775 42 1 0.000000251 0.000000400 0.000000487 43 1 -0.000000169 0.000000312 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000052 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 94 DE= 1.46D-11 DEPred=-1.39D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00131 0.00173 0.00244 0.00611 Eigenvalues --- 0.01015 0.01051 0.01515 0.01552 0.01709 Eigenvalues --- 0.01811 0.01863 0.01949 0.02015 0.02076 Eigenvalues --- 0.02098 0.02127 0.02148 0.02167 0.02184 Eigenvalues --- 0.02198 0.02209 0.02219 0.02330 0.02358 Eigenvalues --- 0.02442 0.02512 0.02574 0.02607 0.02796 Eigenvalues --- 0.03204 0.03361 0.04197 0.05185 0.05420 Eigenvalues --- 0.05833 0.05984 0.06734 0.06789 0.07519 Eigenvalues --- 0.08339 0.08508 0.09179 0.09386 0.11932 Eigenvalues --- 0.13026 0.14800 0.15363 0.15656 0.15979 Eigenvalues --- 0.15983 0.16003 0.16019 0.16100 0.16223 Eigenvalues --- 0.16813 0.16839 0.17966 0.19482 0.20384 Eigenvalues --- 0.21938 0.22163 0.22736 0.22977 0.23842 Eigenvalues --- 0.23957 0.24048 0.24548 0.24821 0.25014 Eigenvalues --- 0.25215 0.25961 0.27234 0.28497 0.29292 Eigenvalues --- 0.29747 0.30852 0.31122 0.32510 0.32684 Eigenvalues --- 0.33421 0.33686 0.34348 0.34758 0.35012 Eigenvalues --- 0.35075 0.35249 0.35366 0.35403 0.35447 Eigenvalues --- 0.35509 0.35565 0.35675 0.35958 0.36035 Eigenvalues --- 0.36737 0.37370 0.38749 0.39897 0.42386 Eigenvalues --- 0.42807 0.44035 0.45103 0.45857 0.46519 Eigenvalues --- 0.46984 0.47687 0.48507 0.49649 0.50712 Eigenvalues --- 0.50990 0.51869 0.52064 0.52579 0.53795 Eigenvalues --- 0.55119 0.56693 0.57509 0.58478 0.61513 Eigenvalues --- 0.64792 0.68844 1.29978 Eigenvalue 1 is 6.35D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50626 0.50519 0.47796 0.47689 0.06083 D92 D83 D4 D99 D84 1 0.05975 0.05857 -0.04813 -0.04595 0.03142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.54548635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04298 0.95702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00001 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13790 -0.00000 -0.00001 -0.00000 -0.00001 3.13789 D5 -0.89810 -0.00000 -0.00001 0.00001 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 0.00001 -0.00001 1.64379 D7 2.86327 -0.00000 -0.00001 0.00001 -0.00001 2.86327 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00001 0.00001 -0.82766 D21 -2.98108 0.00000 0.00001 -0.00001 0.00001 -2.98107 D22 1.22518 -0.00000 0.00001 -0.00001 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00001 0.00001 2.30569 D24 0.15226 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 -0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13971 D30 1.20837 0.00000 0.00001 -0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00001 -0.00001 0.00000 -1.29080 D32 -2.59490 0.00000 0.00001 -0.00001 0.00000 -2.59490 D33 -2.96569 -0.00000 0.00001 -0.00001 0.00000 -2.96569 D34 0.81831 0.00000 0.00001 -0.00001 0.00000 0.81832 D35 -0.48578 0.00000 0.00001 -0.00001 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00001 -0.00001 0.00000 -0.86350 D37 2.92051 0.00000 0.00001 -0.00001 0.00000 2.92051 D38 1.61642 0.00000 0.00001 -0.00001 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 -0.00000 0.00000 0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07450 0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00001 0.00000 -0.00000 -2.39752 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 0.00001 -0.00001 0.00000 -2.86869 D48 0.28796 -0.00000 0.00001 -0.00001 0.00000 0.28796 D49 -0.27983 0.00000 0.00001 -0.00001 0.00000 -0.27983 D50 2.87681 0.00000 0.00001 -0.00001 0.00000 2.87682 D51 2.30128 -0.00000 0.00001 -0.00001 0.00000 2.30128 D52 -0.82526 -0.00000 0.00002 -0.00001 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00002 0.00002 -0.00000 0.05978 D54 3.06512 0.00000 -0.00001 0.00001 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00002 0.00001 -0.00000 -2.48635 D56 0.51899 0.00000 -0.00001 0.00001 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00002 0.00002 -0.00000 1.22670 D58 -2.05115 0.00000 -0.00002 0.00001 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00001 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00000 0.00000 -0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50555 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00001 -0.00001 0.00000 2.74809 D74 -0.25174 -0.00000 0.00001 -0.00001 0.00000 -0.25174 D75 -0.11259 0.00000 0.00004 -0.00003 0.00001 -0.11259 D76 3.01603 0.00000 0.00004 -0.00003 0.00001 3.01603 D77 1.20733 0.00000 0.00004 -0.00003 0.00001 1.20734 D78 -1.94723 0.00000 0.00004 -0.00003 0.00000 -1.94723 D79 -2.72971 0.00000 0.00004 -0.00003 0.00000 -2.72970 D80 0.39892 0.00000 0.00003 -0.00003 0.00000 0.39892 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00698 D82 -3.13708 -0.00000 -0.00001 0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 0.00001 0.00000 0.00001 -3.13995 D84 -0.00084 -0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11825 0.00000 0.00007 0.00001 0.00008 -3.11818 D86 0.02433 0.00000 0.00007 0.00001 0.00008 0.02441 D87 0.02591 0.00000 0.00007 0.00001 0.00008 0.02599 D88 -3.11469 0.00000 0.00007 0.00001 0.00008 -3.11461 D89 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13903 D90 0.00425 0.00000 0.00001 0.00000 0.00001 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13833 D93 3.13947 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13908 0.00000 -0.00001 -0.00000 -0.00001 3.13907 D100 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.083369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662784 5.297892 7.303271 2 9 0 -1.115660 7.886260 3.839750 3 9 0 3.871821 9.625146 3.880068 4 8 0 3.127811 5.625996 4.908688 5 1 0 3.270969 5.387740 3.971084 6 7 0 5.252086 7.466599 0.949518 7 7 0 4.356868 6.058986 2.460716 8 7 0 4.951674 7.099801 3.082339 9 7 0 2.052648 7.546165 8.478877 10 7 0 -0.381634 9.414858 15.449889 11 6 0 4.559921 6.325015 1.182995 12 6 0 5.477035 7.928143 2.168081 13 6 0 4.940460 7.187651 4.534601 14 6 0 3.542853 6.931921 5.064731 15 6 0 2.414107 8.001712 4.925874 16 6 0 1.062379 7.494009 4.595247 17 6 0 0.109769 8.335831 4.151013 18 6 0 0.327077 9.769079 4.247048 19 6 0 1.611699 10.168286 4.193220 20 6 0 2.643253 9.340757 4.360003 21 6 0 3.073823 7.582694 6.296104 22 6 0 2.299699 6.919844 7.366329 23 6 0 1.022734 5.519464 8.877761 24 6 0 1.327032 6.766064 9.352721 25 6 0 0.954264 7.320390 10.668132 26 6 0 0.240988 6.558376 11.603392 27 6 0 -0.105521 7.092110 12.834210 28 6 0 0.262429 8.406699 13.146016 29 6 0 0.975775 9.178347 12.222487 30 6 0 1.316747 8.633823 10.993423 31 6 0 -0.094429 8.965079 14.422128 32 1 0 4.195859 5.673600 0.401786 33 1 0 5.998563 8.836203 2.433865 34 1 0 0.841144 6.442044 4.726800 35 1 0 -0.510017 10.399719 4.541388 36 1 0 3.695191 8.382515 6.686654 37 1 0 0.469763 4.725219 9.357356 38 1 0 -0.047745 5.538393 11.374881 39 1 0 -0.657293 6.498913 13.554547 40 1 0 1.257660 10.195526 12.470349 41 1 0 1.868622 9.222107 10.270253 42 1 0 5.320228 8.165832 4.818356 43 1 0 5.591566 6.411190 4.945050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139589 0.000000 3 F 5.943339 5.282074 0.000000 4 O 2.826302 4.925289 4.195808 0.000000 5 H 3.701054 5.049987 4.280760 0.977937 0.000000 6 N 7.612920 7.005552 3.892632 4.855449 4.168494 7 N 5.593540 5.932052 3.868763 2.773198 1.977615 8 N 5.646232 6.164798 2.860038 2.972226 2.558474 9 N 2.566861 5.628084 5.364754 4.193957 5.144249 10 N 9.353954 11.733317 12.328700 11.738339 12.701266 11 C 6.848807 6.458177 4.317239 4.052204 3.211437 12 C 6.916422 6.801460 2.896106 4.281315 3.817223 13 C 4.688271 6.135753 2.740763 2.421653 2.518815 14 C 3.348996 4.910508 2.960592 1.379148 1.911669 15 C 3.677927 3.694895 2.419540 2.480664 2.911818 16 C 3.537910 2.338481 3.598080 2.802450 3.115095 17 C 4.645176 1.341892 3.986072 4.126239 4.326291 18 C 5.578183 2.406737 3.566595 5.044503 5.285715 19 C 5.778906 3.573663 2.345466 4.841785 5.065188 20 C 5.095969 4.063945 1.349293 3.786199 4.021396 21 C 2.868054 4.865962 3.262765 2.399271 3.203498 22 C 1.743664 5.003538 4.684468 2.898243 3.849467 23 C 1.713995 5.962886 7.067591 4.494023 5.398832 24 C 2.543326 6.133060 6.678340 4.928691 5.885634 25 C 3.989334 7.157624 7.739627 6.384863 7.345250 26 C 4.701209 7.992365 9.068503 7.349976 8.294775 27 C 6.077616 9.085778 10.119890 8.684344 9.636419 28 C 6.764861 9.422132 10.018488 9.154032 10.116561 29 C 6.303063 8.735780 8.842095 8.410833 9.366016 30 C 4.986522 7.592792 7.623053 7.025025 7.979303 31 C 8.198426 10.686135 11.282812 10.584793 11.547622 32 H 7.361258 6.702813 5.274293 4.631971 3.698247 33 H 7.418203 7.313759 2.690161 4.967031 4.657758 34 H 2.936388 2.588765 4.475946 2.434720 2.754398 35 H 6.194974 2.678913 4.498645 6.013080 6.304049 36 H 3.745103 5.612078 3.074451 3.328886 4.064844 37 H 2.443465 6.553603 8.098392 5.259968 6.107177 38 H 4.422868 7.964365 9.393442 7.204407 8.114971 39 H 6.775224 9.824057 11.130217 9.478390 10.416751 40 H 7.130894 9.244057 8.997338 9.030880 9.970242 41 H 4.923902 7.213999 6.708927 6.577534 7.506562 42 H 5.270368 6.515864 2.260058 3.356429 3.554592 43 H 4.715502 6.955890 3.797528 2.586105 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613577 6.142167 0.000000 10 N 15.677860 14.227928 13.666015 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810731 15.411372 12 C 1.322316 2.198671 1.340903 7.190165 14.592490 13 C 3.609396 2.432173 1.454960 4.901561 12.346200 14 C 4.488021 2.864530 2.437793 3.775500 11.376208 15 C 4.914456 3.691275 3.263634 3.600278 10.980348 16 C 5.553894 4.179614 4.191766 4.008233 11.117468 17 C 6.119523 5.106758 5.110174 4.809236 11.360915 18 C 6.358525 5.761510 5.465207 5.082058 11.230824 19 C 5.574328 5.236780 4.669591 5.043491 11.456598 20 C 4.685070 4.160984 3.461663 4.531501 11.495261 21 C 5.774451 4.321816 3.753371 2.410110 9.954336 22 C 7.084560 5.388698 5.041620 1.300413 8.874604 23 C 9.194335 7.251621 7.177810 2.308104 7.767832 24 C 9.301109 7.561720 7.250318 1.377926 6.863753 25 C 10.627516 8.973881 8.577424 2.459727 5.388564 26 C 11.808514 10.038844 9.751515 3.744387 4.831427 27 C 13.041860 11.339738 10.985184 4.881884 3.509014 28 C 13.211171 11.681260 11.179204 5.072237 2.595965 29 C 12.177715 10.791403 10.181868 4.223540 3.509220 30 C 10.850315 9.416964 8.840315 2.836810 4.832661 31 C 14.571956 13.089492 12.551224 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563834 16.167742 33 H 2.153214 3.226270 2.128752 7.333254 14.507193 34 H 5.896947 4.200261 4.475863 4.094497 11.194528 35 H 7.396388 6.845271 6.545865 5.496712 10.953622 36 H 6.014778 4.867767 4.026809 2.570893 9.720110 37 H 10.053731 8.028211 8.068581 3.351863 7.735409 38 H 11.853032 9.956605 9.808080 4.102394 5.634196 39 H 13.955068 12.182300 11.894903 5.848328 3.488703 40 H 12.495280 11.265381 10.552913 4.856230 3.489182 41 H 10.070042 8.785532 8.104042 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945753 12.128512 43 H 4.146494 2.796506 2.086466 5.128356 12.452020 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058403 3.622719 1.516489 0.000000 15 C 4.628712 4.122179 2.682955 1.561347 0.000000 16 C 5.024222 5.056559 3.890635 2.586332 1.481298 17 C 5.714574 5.736355 4.980063 3.819936 2.453980 18 C 6.258352 5.850916 5.294314 4.365695 2.817816 19 C 5.702999 4.905124 4.481224 3.868197 2.423774 20 C 4.781390 3.851015 3.153333 2.666161 1.471652 21 C 5.471209 4.789085 2.596784 1.469617 1.577444 22 C 6.610299 6.175266 3.881240 2.615900 2.671956 23 C 8.507058 8.406089 6.082308 4.783851 4.869793 24 C 8.797189 8.378067 6.037291 4.829517 4.722874 25 C 10.196046 9.647574 7.316254 6.184643 5.963964 26 C 11.282390 10.877387 8.511688 7.334572 7.169025 27 C 12.574005 12.067734 9.713628 8.584935 8.349712 28 C 12.880828 12.162902 9.875552 8.845526 8.506731 29 C 11.952322 11.086723 8.876102 7.929048 7.529530 30 C 10.587411 9.782261 7.545800 6.557546 6.198299 31 C 14.279621 13.501041 11.237106 10.243263 9.869127 32 H 1.080357 3.137543 4.463961 4.873689 5.390929 33 H 3.152845 1.080373 2.872350 4.071640 4.444638 34 H 5.138244 5.499729 4.171002 2.766480 2.224052 35 H 7.320265 6.898265 6.326541 5.359596 3.801154 36 H 5.938967 4.878414 2.758573 2.181299 2.210550 37 H 9.279489 9.328299 7.022085 5.721892 5.844135 38 H 11.212667 10.999966 8.625061 7.392720 7.329280 39 H 13.427765 13.012466 10.638074 9.481861 9.281481 40 H 12.381040 11.361376 9.251293 8.409305 7.941618 41 H 9.910323 8.963268 6.817104 5.928361 5.509020 42 H 4.145181 2.665528 1.087004 2.177682 2.912736 43 H 3.901894 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635656 3.735538 4.064914 3.639397 2.650408 22 C 3.088611 4.139936 4.662541 4.592857 3.875158 23 C 4.715965 5.577416 6.323501 6.625960 6.135023 24 C 4.820115 5.568093 6.007155 6.186808 5.769638 25 C 6.076328 6.649596 6.900707 7.104028 6.835719 26 C 7.117878 7.662540 8.026943 8.355893 8.122759 27 C 8.331028 8.774458 9.005146 9.331582 9.188274 28 C 8.636467 8.996577 9.002882 9.223680 9.150673 29 C 7.811484 8.161402 8.023553 8.115017 8.039000 30 C 6.503886 6.954435 6.912440 6.977416 6.801591 31 C 10.003491 10.292398 10.215495 10.439786 10.434673 32 H 5.542355 6.151448 6.821031 6.423010 5.614811 33 H 5.553284 6.154418 6.026910 4.910636 3.901626 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477804 4.391685 4.383883 3.707711 2.727289 37 H 5.540313 6.346032 7.181652 7.589420 7.141484 38 H 7.142846 7.748209 8.297300 8.704362 8.420686 39 H 9.176957 9.611925 9.914257 10.307621 10.173953 40 H 8.327878 8.601597 8.286768 8.284742 8.272135 41 H 5.986822 6.428386 6.241357 6.155615 5.961979 42 H 4.316294 5.255771 5.275258 4.260727 2.959177 43 H 4.669946 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019856 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450116 6.306028 5.208856 4.267804 2.792600 29 C 6.486134 5.516872 4.957501 3.765375 2.422496 30 C 5.124158 4.130343 3.776466 2.486067 1.400826 31 C 8.830690 7.726521 6.622712 5.705708 4.230514 32 H 6.296554 7.324849 9.051776 9.462711 10.891176 33 H 5.004226 6.456255 8.791099 8.601119 9.774752 34 H 2.957811 3.053324 4.256125 4.662641 6.006972 35 H 4.884523 5.290021 6.705993 6.302946 7.011660 36 H 1.085515 2.132783 4.487765 3.915228 4.949036 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302168 4.846378 2.716963 2.736113 2.163107 39 H 8.232910 6.871319 5.064991 4.654487 3.406367 40 H 6.945981 6.153614 5.901477 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147296 42 H 2.751386 4.143459 6.476919 6.202051 7.348216 43 H 3.088171 4.117974 6.093900 6.143269 7.421919 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912171 13.231751 13.614592 12.742887 11.368157 33 H 11.064284 12.184781 12.158860 11.007387 9.758401 34 H 6.903712 8.188337 8.664755 7.980652 6.655874 35 H 8.074145 8.937270 8.866139 7.918245 6.934278 36 H 6.279595 7.341867 7.314903 6.218844 4.926298 37 H 2.908175 4.245190 5.286797 5.319340 4.321028 38 H 1.084412 2.132374 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626662 9.738868 9.746244 8.644108 7.374166 43 H 8.543060 9.754963 9.981864 9.051175 7.732851 31 32 33 34 35 31 C 0.000000 32 H 15.026989 0.000000 33 H 13.448406 4.169070 0.000000 34 H 10.061828 5.527239 6.130948 0.000000 35 H 9.992994 7.849699 7.017681 4.186073 0.000000 36 H 8.633549 6.862103 4.857733 3.968884 5.133717 37 H 6.629226 9.746048 9.767423 4.952520 7.506894 38 H 4.585855 11.765852 11.286060 6.767842 8.398977 39 H 2.674226 14.043837 13.169393 8.954198 9.822169 40 H 2.674246 13.218587 11.182796 8.615374 8.126180 41 H 4.599750 10.742187 8.866471 6.286042 6.313841 42 H 11.053947 5.194374 2.568138 4.800210 6.249697 43 H 11.343187 4.809708 3.514596 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639132 2.235950 0.000000 39 H 8.346258 4.693895 2.458677 0.000000 40 H 6.532970 6.343167 4.959136 4.302032 0.000000 41 H 4.108948 4.797102 4.296791 4.958086 2.482185 42 H 2.485605 7.481133 8.871673 10.715895 8.898152 43 H 3.242768 6.967338 8.596879 10.638579 9.472807 41 42 43 41 H 0.000000 42 H 6.538538 0.000000 43 H 7.079502 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276382 0.0637322 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3649093650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000049 0.000039 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000428 -0.000000060 -0.000001060 2 9 0.000000232 0.000002092 -0.000000081 3 9 0.000000566 0.000001111 0.000001105 4 8 -0.000000267 0.000000680 -0.000000875 5 1 -0.000000249 0.000001179 -0.000000965 6 7 0.000000274 0.000002211 0.000000142 7 7 0.000000006 0.000001689 -0.000000616 8 7 0.000000157 0.000001283 0.000000039 9 7 -0.000000093 -0.000000768 -0.000000232 10 7 -0.000000222 -0.000003545 0.000000720 11 6 0.000000165 0.000002299 -0.000000545 12 6 0.000000372 0.000001629 0.000000309 13 6 0.000000123 0.000000564 0.000000015 14 6 0.000000014 0.000000770 -0.000000161 15 6 0.000000087 0.000000898 0.000000278 16 6 0.000000249 0.000001327 -0.000000122 17 6 0.000000287 0.000001691 0.000000224 18 6 0.000000578 0.000001666 0.000000934 19 6 0.000000719 0.000001296 0.000001169 20 6 0.000000472 0.000001122 0.000000830 21 6 0.000000082 0.000000128 -0.000000003 22 6 -0.000000116 -0.000000183 -0.000000313 23 6 -0.000000495 -0.000000768 -0.000001071 24 6 -0.000000362 -0.000001053 -0.000000361 25 6 -0.000000261 -0.000001593 -0.000000264 26 6 -0.000000549 -0.000001834 -0.000000452 27 6 -0.000000472 -0.000002544 -0.000000492 28 6 -0.000000229 -0.000002449 0.000000326 29 6 -0.000000002 -0.000002330 0.000000660 30 6 -0.000000034 -0.000001627 0.000000503 31 6 -0.000000180 -0.000003186 0.000000452 32 1 0.000000025 0.000002712 -0.000000760 33 1 0.000000528 0.000001384 0.000000835 34 1 -0.000000102 0.000001315 -0.000000618 35 1 0.000000677 0.000001631 0.000001190 36 1 0.000000136 -0.000000226 0.000000453 37 1 -0.000000657 -0.000000890 -0.000001522 38 1 -0.000000721 -0.000001652 -0.000001069 39 1 -0.000000652 -0.000002609 -0.000000692 40 1 0.000000151 -0.000002459 0.000001177 41 1 0.000000080 -0.000001559 0.000000804 42 1 0.000000259 0.000000365 0.000000459 43 1 -0.000000146 0.000000293 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000048 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 95 DE= -3.14D-11 DEPred=-3.08D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00130 0.00197 0.00280 0.00695 Eigenvalues --- 0.01012 0.01185 0.01519 0.01554 0.01691 Eigenvalues --- 0.01810 0.01861 0.01956 0.01998 0.02077 Eigenvalues --- 0.02099 0.02124 0.02148 0.02167 0.02183 Eigenvalues --- 0.02202 0.02211 0.02218 0.02331 0.02366 Eigenvalues --- 0.02429 0.02510 0.02566 0.02587 0.02793 Eigenvalues --- 0.03207 0.03350 0.04184 0.05215 0.05441 Eigenvalues --- 0.05842 0.05995 0.06733 0.06800 0.07503 Eigenvalues --- 0.08320 0.08346 0.09182 0.09597 0.12311 Eigenvalues --- 0.13155 0.14507 0.15488 0.15564 0.15885 Eigenvalues --- 0.15981 0.16002 0.16019 0.16099 0.16175 Eigenvalues --- 0.16795 0.16888 0.17998 0.19432 0.20446 Eigenvalues --- 0.21918 0.22213 0.22687 0.22975 0.23850 Eigenvalues --- 0.23962 0.24076 0.24466 0.24825 0.24999 Eigenvalues --- 0.25121 0.25944 0.27181 0.28520 0.29226 Eigenvalues --- 0.29771 0.30701 0.31107 0.32542 0.32678 Eigenvalues --- 0.33142 0.33595 0.34382 0.34725 0.35013 Eigenvalues --- 0.35062 0.35249 0.35367 0.35394 0.35446 Eigenvalues --- 0.35491 0.35577 0.35671 0.35959 0.36037 Eigenvalues --- 0.36395 0.37403 0.38684 0.39784 0.42395 Eigenvalues --- 0.42831 0.43454 0.45427 0.45869 0.46531 Eigenvalues --- 0.46973 0.47619 0.48618 0.49511 0.50548 Eigenvalues --- 0.51113 0.51738 0.52023 0.52567 0.53783 Eigenvalues --- 0.55154 0.56697 0.57210 0.58560 0.61348 Eigenvalues --- 0.64724 0.68830 1.29777 Eigenvalue 1 is 4.29D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50596 0.50321 0.47736 0.47461 0.06235 D90 D92 D4 D99 D75 1 0.06123 0.05849 -0.05200 -0.04496 0.03879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.31171455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56480 0.43520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00001 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00000 -0.89811 D6 1.64379 0.00000 0.00000 -0.00001 -0.00001 1.64378 D7 2.86327 -0.00000 0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13440 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82766 0.00000 -0.00000 0.00000 -0.00000 -0.82766 D21 -2.98107 0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 -0.00000 -0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92467 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00038 D29 -3.13971 0.00000 -0.00000 0.00001 0.00001 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 -0.00000 0.00001 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 -0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00001 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00001 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 -0.00000 0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 -0.00000 0.00001 0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00001 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00001 -0.00001 -0.02305 D66 2.91615 -0.00000 0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74809 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11259 0.00000 -0.00000 0.00009 0.00009 -0.11250 D76 3.01603 0.00000 -0.00000 0.00009 0.00009 3.01612 D77 1.20734 0.00000 -0.00000 0.00009 0.00009 1.20743 D78 -1.94723 0.00000 -0.00000 0.00009 0.00008 -1.94714 D79 -2.72970 0.00000 -0.00000 0.00008 0.00008 -2.72962 D80 0.39892 0.00000 -0.00000 0.00008 0.00008 0.39900 D81 0.00698 -0.00000 -0.00000 -0.00001 -0.00001 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13995 -0.00000 -0.00000 -0.00000 -0.00001 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11818 -0.00000 -0.00003 -0.00002 -0.00005 -3.11822 D86 0.02441 -0.00000 -0.00003 -0.00001 -0.00004 0.02437 D87 0.02599 -0.00000 -0.00004 -0.00001 -0.00004 0.02595 D88 -3.11461 -0.00000 -0.00004 -0.00000 -0.00004 -3.11465 D89 -3.13903 0.00000 -0.00000 0.00000 0.00000 -3.13903 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00425 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D92 -3.13833 -0.00000 -0.00000 -0.00000 -0.00001 -3.13833 D93 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00115 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00001 3.13908 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-3.842267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662951 5.297817 7.303327 2 9 0 -1.115654 7.886308 3.839913 3 9 0 3.871853 9.625137 3.880099 4 8 0 3.127829 5.625980 4.908672 5 1 0 3.270950 5.387740 3.971058 6 7 0 5.251975 7.466636 0.949459 7 7 0 4.356802 6.059001 2.460662 8 7 0 4.951645 7.099796 3.082285 9 7 0 2.052698 7.546137 8.478880 10 7 0 -0.381836 9.414943 15.449775 11 6 0 4.559806 6.325055 1.182939 12 6 0 5.476978 7.928151 2.168023 13 6 0 4.940483 7.187618 4.534549 14 6 0 3.542891 6.931898 5.064724 15 6 0 2.414151 8.001703 4.925920 16 6 0 1.062406 7.494021 4.595333 17 6 0 0.109792 8.335859 4.151139 18 6 0 0.327120 9.769103 4.247183 19 6 0 1.611746 10.168297 4.193319 20 6 0 2.643294 9.340753 4.360061 21 6 0 3.073906 7.582655 6.296121 22 6 0 2.299793 6.919799 7.366353 23 6 0 1.022872 5.519400 8.877803 24 6 0 1.327101 6.766028 9.352734 25 6 0 0.954279 7.320379 10.668119 26 6 0 0.240969 6.558381 11.603368 27 6 0 -0.105593 7.092138 12.834160 28 6 0 0.262333 8.406738 13.145952 29 6 0 0.975710 9.178371 12.222434 30 6 0 1.316736 8.633823 10.993396 31 6 0 -0.094583 8.965142 14.422036 32 1 0 4.195704 5.673661 0.401731 33 1 0 5.998529 8.836199 2.433805 34 1 0 0.841162 6.442058 4.726888 35 1 0 -0.509958 10.399749 4.541557 36 1 0 3.695293 8.382464 6.686666 37 1 0 0.469935 4.725139 9.357410 38 1 0 -0.047752 5.538392 11.374867 39 1 0 -0.657391 6.498953 13.554487 40 1 0 1.257575 10.195559 12.470284 41 1 0 1.868633 9.222096 10.270235 42 1 0 5.320278 8.165786 4.818311 43 1 0 5.591589 6.411137 4.944961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139666 0.000000 3 F 5.943351 5.282079 0.000000 4 O 2.826293 4.925290 4.195806 0.000000 5 H 3.701048 5.049984 4.280758 0.977937 0.000000 6 N 7.612916 7.005537 3.892623 4.855448 4.168493 7 N 5.593535 5.932045 3.868760 2.773199 1.977615 8 N 5.646222 6.164797 2.860036 2.972226 2.558474 9 N 2.566860 5.627982 5.364732 4.193960 5.144247 10 N 9.353956 11.733035 12.328644 11.738350 12.701266 11 C 6.848805 6.458163 4.317232 4.052203 3.211436 12 C 6.916415 6.801453 2.896100 4.281314 3.817222 13 C 4.688250 6.135754 2.740761 2.421652 2.518814 14 C 3.348990 4.910509 2.960589 1.379148 1.911669 15 C 3.677957 3.694895 2.419539 2.480665 2.911816 16 C 3.537965 2.338481 3.598083 2.802451 3.115093 17 C 4.645244 1.341892 3.986076 4.126240 4.326287 18 C 5.578248 2.406737 3.566596 5.044503 5.285709 19 C 5.778956 3.573664 2.345466 4.841785 5.065183 20 C 5.096000 4.063946 1.349293 3.786198 4.021392 21 C 2.868055 4.865960 3.262761 2.399271 3.203497 22 C 1.743664 5.003518 4.684462 2.898242 3.849464 23 C 1.713995 5.962875 7.067589 4.494019 5.398827 24 C 2.543326 6.132966 6.678323 4.928694 5.885632 25 C 3.989336 7.157464 7.739597 6.384869 7.345249 26 C 4.701213 7.992187 9.068472 7.349986 8.294778 27 C 6.077619 9.085560 10.119850 8.684354 9.636420 28 C 6.764864 9.421892 10.018441 9.154041 10.116561 29 C 6.303064 8.735553 8.842047 8.410840 9.366014 30 C 4.986523 7.592603 7.623013 7.025030 7.979301 31 C 8.198428 10.685869 11.282759 10.584803 11.547622 32 H 7.361258 6.702793 5.274285 4.631970 3.698245 33 H 7.418195 7.313756 2.690157 4.967031 4.657758 34 H 2.936436 2.588767 4.475950 2.434723 2.754403 35 H 6.195048 2.678910 4.498646 6.013081 6.304044 36 H 3.745094 5.612074 3.074447 3.328886 4.064845 37 H 2.443462 6.553614 8.098392 5.259961 6.107169 38 H 4.422875 7.964211 9.393419 7.204420 8.114978 39 H 6.775228 9.823833 11.130177 9.478401 10.416754 40 H 7.130894 9.243817 8.997283 9.030885 9.970238 41 H 4.923902 7.213830 6.708888 6.577537 7.506558 42 H 5.270350 6.515872 2.260062 3.356429 3.554592 43 H 4.715460 6.955887 3.797528 2.586098 2.716835 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181312 6.613578 6.142179 0.000000 10 N 15.677847 14.227933 13.666043 7.616611 0.000000 11 C 1.355292 1.320823 2.088367 7.810723 15.411355 12 C 1.322316 2.198671 1.340903 7.190170 14.592505 13 C 3.609397 2.432173 1.454960 4.901591 12.346264 14 C 4.488019 2.864530 2.437794 3.775504 11.376216 15 C 4.914446 3.691271 3.263633 3.600238 10.980270 16 C 5.553884 4.179611 4.191767 4.008158 11.117315 17 C 6.119506 5.106750 5.110171 4.809146 11.360691 18 C 6.358501 5.761498 5.465201 5.081973 11.230588 19 C 5.574304 5.236769 4.669585 5.043430 11.456427 20 C 4.685054 4.160976 3.461659 4.531459 11.495159 21 C 5.774447 4.321815 3.753372 2.410111 9.954337 22 C 7.084556 5.388697 5.041622 1.300413 8.874604 23 C 9.194329 7.251617 7.177809 2.308104 7.767836 24 C 9.301103 7.561721 7.250328 1.377927 6.863754 25 C 10.627508 8.973884 8.577440 2.459727 5.388565 26 C 11.808509 10.038851 9.751536 3.744389 4.831427 27 C 13.041852 11.339744 10.985208 4.881885 3.509013 28 C 13.211160 11.681265 11.179228 5.072238 2.595965 29 C 12.177703 10.791406 10.181889 4.223540 3.509220 30 C 10.850304 9.416966 8.840333 2.836810 4.832661 31 C 14.571943 13.089498 12.551251 6.476534 1.158051 32 H 2.151853 2.100866 3.129006 8.563818 16.167705 33 H 2.153213 3.226270 2.128752 7.333265 14.507222 34 H 5.896948 4.200266 4.475870 4.094417 11.194377 35 H 7.396363 6.845259 6.545859 5.496619 10.953333 36 H 6.014777 4.867769 4.026813 2.570913 9.720138 37 H 10.053723 8.028204 8.068576 3.351863 7.735418 38 H 11.853032 9.956615 9.808102 4.102398 5.634193 39 H 13.955061 12.182308 11.894928 5.848330 3.488702 40 H 12.495265 11.265383 10.552935 4.856229 3.489183 41 H 10.070030 8.785533 8.104058 2.460014 5.650614 42 H 3.932110 3.305350 2.070268 4.945787 12.128583 43 H 4.146499 2.796504 2.086466 5.128407 12.452140 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537058 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628703 4.122174 2.682958 1.561347 0.000000 16 C 5.024213 5.056555 3.890637 2.586332 1.481297 17 C 5.714558 5.736346 4.980064 3.819936 2.453980 18 C 6.258330 5.850902 5.294314 4.365695 2.817815 19 C 5.702978 4.905109 4.481225 3.868197 2.423775 20 C 4.781376 3.851005 3.153334 2.666160 1.471651 21 C 5.471205 4.789083 2.596787 1.469616 1.577444 22 C 6.610294 6.175266 3.881248 2.615900 2.671948 23 C 8.507051 8.406087 6.082309 4.783850 4.869792 24 C 8.797181 8.378072 6.037315 4.829521 4.722844 25 C 10.196036 9.647582 7.316293 6.184648 5.963915 26 C 11.282382 10.877399 8.511732 7.334580 7.168976 27 C 12.573994 12.067747 9.713679 8.584944 8.349652 28 C 12.880814 12.162915 9.875607 8.845534 8.506662 29 C 11.952306 11.086733 8.876154 7.929053 7.529461 30 C 10.587397 9.782270 7.545844 6.557551 6.198239 31 C 14.279604 13.501055 11.237166 10.243271 9.869052 32 H 1.080357 3.137543 4.463961 4.873687 5.390918 33 H 3.152845 1.080373 2.872352 4.071641 4.444636 34 H 5.138247 5.499732 4.171006 2.766480 2.224051 35 H 7.320242 6.898250 6.326543 5.359597 3.801154 36 H 5.938966 4.878415 2.758580 2.181299 2.210550 37 H 9.279480 9.328294 7.022079 5.721888 5.844139 38 H 11.212664 10.999981 8.625102 7.392732 7.329242 39 H 13.427754 13.012481 10.638126 9.481871 9.281422 40 H 12.381021 11.361386 9.251346 8.409309 7.941543 41 H 9.910309 8.963275 6.817145 5.928364 5.508962 42 H 4.145182 2.665530 1.087004 2.177684 2.912744 43 H 3.901896 3.166363 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650409 22 C 3.088593 4.139919 4.662530 4.592851 3.875152 23 C 4.715956 5.577411 6.323503 6.625964 6.135023 24 C 4.820052 5.568016 6.007085 6.186761 5.769607 25 C 6.076230 6.649465 6.900579 7.103938 6.835663 26 C 7.117776 7.662399 8.026806 8.355797 8.122701 27 C 8.330907 8.774286 9.004974 9.331460 9.188200 28 C 8.636333 8.996385 9.002684 9.223537 9.150587 29 C 7.811352 8.161216 8.023357 8.114874 8.038913 30 C 6.503772 6.954278 6.912278 6.977298 6.801518 31 C 10.003345 10.292186 10.215274 10.439626 10.434577 32 H 5.542343 6.151426 6.821004 6.422985 5.614795 33 H 5.553283 6.154413 6.026901 4.910626 3.901620 34 H 1.082997 2.110184 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477800 4.391684 4.383883 3.707714 2.727290 37 H 5.540317 6.346043 7.181670 7.589436 7.141491 38 H 7.142760 7.748089 8.297188 8.704285 8.420641 39 H 9.176835 9.611750 9.914083 10.307498 10.173880 40 H 8.327740 8.601399 8.286555 8.284584 8.272039 41 H 5.986715 6.428241 6.241205 6.155501 5.961908 42 H 4.316302 5.255779 5.275267 4.260736 2.959186 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614013 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540366 1.475310 0.000000 26 C 6.102585 4.724582 3.019860 2.507619 1.401478 27 C 7.286685 5.975994 4.404509 3.778795 2.422221 28 C 7.450117 6.306029 5.208861 4.267805 2.792601 29 C 6.486133 5.516872 4.957504 3.765376 2.422497 30 C 5.124158 4.130342 3.776469 2.486068 1.400827 31 C 8.830690 7.726522 6.622716 5.705709 4.230514 32 H 6.296548 7.324841 9.051766 9.462695 10.891154 33 H 5.004226 6.456258 8.791100 8.601130 9.774769 34 H 2.957803 3.053296 4.256103 4.662569 6.006869 35 H 4.884526 5.290012 6.705998 6.302868 7.011510 36 H 1.085515 2.132787 4.487767 3.915242 4.949056 37 H 4.931283 3.482704 1.080099 2.213591 2.947511 38 H 6.302176 4.846385 2.716970 2.736116 2.163108 39 H 8.232913 6.871321 5.064995 4.654489 3.406367 40 H 6.945978 6.153612 5.901480 4.635260 3.406824 41 H 4.464755 3.730818 4.045261 2.677188 2.147297 42 H 2.751391 4.143468 6.476923 6.202079 7.348260 43 H 3.088174 4.117984 6.093900 6.143311 7.421988 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722521 32 H 11.912150 13.231724 13.614561 12.742856 11.368130 33 H 11.064305 12.184804 12.158885 11.007409 9.758420 34 H 6.903603 8.188212 8.664621 7.980522 6.655759 35 H 8.073982 8.937062 8.865898 7.918008 6.934086 36 H 6.279617 7.341891 7.314929 6.218869 4.926321 37 H 2.908183 4.245199 5.286806 5.319347 4.321034 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626710 9.738924 9.746306 8.644168 7.374218 43 H 8.543137 9.755056 9.981966 9.051273 7.732934 31 32 33 34 35 31 C 0.000000 32 H 15.026955 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061683 5.527239 6.130952 0.000000 35 H 9.992723 7.849670 7.017671 4.186072 0.000000 36 H 8.633576 6.862101 4.857736 3.968875 5.133719 37 H 6.629235 9.746037 9.767419 4.952510 7.506919 38 H 4.585853 11.765837 11.286082 6.767747 8.398843 39 H 2.674226 14.043811 13.169418 8.954072 9.821958 40 H 2.674246 13.218553 11.182818 8.615240 8.125921 41 H 4.599749 10.742161 8.866488 6.285937 6.313662 42 H 11.054014 5.194375 2.568141 4.800216 6.249707 43 H 11.343300 4.809709 3.514603 4.755530 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639154 2.235959 0.000000 39 H 8.346283 4.693904 2.458674 0.000000 40 H 6.532995 6.343174 4.959135 4.302033 0.000000 41 H 4.108971 4.797107 4.296792 4.958085 2.482184 42 H 2.485614 7.481130 8.871718 10.715952 8.898215 43 H 3.242777 6.967327 8.596950 10.638675 9.472909 41 42 43 41 H 0.000000 42 H 6.538587 0.000000 43 H 7.079579 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276422 0.0637328 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3677392434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000118 -0.000060 0.000043 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2600 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 -0.000000088 -0.000001311 2 9 0.000000031 0.000001914 -0.000000075 3 9 0.000000314 0.000001029 0.000001107 4 8 -0.000000166 0.000001085 -0.000000891 5 1 -0.000000209 0.000001116 -0.000001011 6 7 0.000000428 0.000002170 0.000000013 7 7 -0.000000015 0.000001740 -0.000000413 8 7 -0.000000099 0.000001209 -0.000000357 9 7 -0.000000208 -0.000000609 0.000000206 10 7 -0.000000168 -0.000003643 0.000000551 11 6 -0.000000002 0.000002281 -0.000000253 12 6 0.000000519 0.000001538 0.000000789 13 6 -0.000000132 0.000000705 0.000000079 14 6 -0.000000077 0.000000020 -0.000000437 15 6 0.000000498 0.000001293 0.000000147 16 6 -0.000000022 0.000001249 -0.000000087 17 6 0.000000648 0.000001904 0.000000282 18 6 0.000000488 0.000001260 0.000000823 19 6 0.000000653 0.000001684 0.000001119 20 6 0.000000787 0.000001069 0.000000883 21 6 -0.000000217 0.000000001 0.000000252 22 6 -0.000000095 -0.000000359 -0.000000354 23 6 -0.000000603 -0.000000600 -0.000000959 24 6 -0.000000179 -0.000000892 -0.000000590 25 6 -0.000000318 -0.000001328 0.000000041 26 6 -0.000000350 -0.000001972 -0.000001006 27 6 -0.000000432 -0.000001767 -0.000000026 28 6 -0.000000267 -0.000003123 -0.000000002 29 6 -0.000000204 -0.000002230 0.000000869 30 6 -0.000000107 -0.000002282 0.000000226 31 6 -0.000000225 -0.000002930 0.000000848 32 1 0.000000080 0.000002702 -0.000000851 33 1 0.000000471 0.000001526 0.000000818 34 1 -0.000000088 0.000001247 -0.000000686 35 1 0.000000740 0.000001710 0.000001207 36 1 0.000000161 -0.000000120 0.000000476 37 1 -0.000000818 -0.000000734 -0.000001304 38 1 -0.000000557 -0.000001839 -0.000001254 39 1 -0.000000598 -0.000002609 -0.000000738 40 1 0.000000160 -0.000002509 0.000001187 41 1 0.000000227 -0.000001484 0.000000609 42 1 0.000000184 0.000000441 0.000000444 43 1 0.000000094 0.000000223 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 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 0.000000471 RMS 0.000000117 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 96 DE= 3.87D-11 DEPred=-3.84D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00109 0.00168 0.00298 0.00670 Eigenvalues --- 0.00994 0.01221 0.01543 0.01567 0.01737 Eigenvalues --- 0.01812 0.01882 0.01967 0.02011 0.02078 Eigenvalues --- 0.02099 0.02118 0.02146 0.02158 0.02170 Eigenvalues --- 0.02185 0.02208 0.02219 0.02325 0.02371 Eigenvalues --- 0.02456 0.02515 0.02583 0.02619 0.02831 Eigenvalues --- 0.03229 0.03349 0.04227 0.05317 0.05466 Eigenvalues --- 0.05852 0.05993 0.06734 0.06806 0.07484 Eigenvalues --- 0.08347 0.08452 0.09183 0.09906 0.12334 Eigenvalues --- 0.13090 0.14806 0.15348 0.15749 0.15951 Eigenvalues --- 0.15984 0.16003 0.16020 0.16098 0.16263 Eigenvalues --- 0.16831 0.16925 0.17969 0.19439 0.20420 Eigenvalues --- 0.21986 0.22254 0.22733 0.22907 0.23833 Eigenvalues --- 0.23910 0.24083 0.24503 0.24799 0.25020 Eigenvalues --- 0.25327 0.25958 0.27190 0.28558 0.29557 Eigenvalues --- 0.30017 0.30391 0.31160 0.32486 0.32648 Eigenvalues --- 0.33041 0.33553 0.34415 0.34652 0.35014 Eigenvalues --- 0.35067 0.35257 0.35372 0.35388 0.35445 Eigenvalues --- 0.35494 0.35573 0.35667 0.35963 0.36037 Eigenvalues --- 0.36275 0.37553 0.38966 0.39850 0.42398 Eigenvalues --- 0.42849 0.43581 0.45711 0.45852 0.46712 Eigenvalues --- 0.47002 0.47680 0.48684 0.49535 0.50806 Eigenvalues --- 0.50925 0.51902 0.52271 0.52568 0.53920 Eigenvalues --- 0.55247 0.56651 0.57753 0.58618 0.61222 Eigenvalues --- 0.64729 0.68873 1.29897 Eigenvalue 1 is 6.51D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50851 0.50447 0.47665 0.47262 0.06154 D83 D92 D4 D99 D75 1 0.05758 0.05753 -0.04806 -0.04381 0.03458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.32360422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71999 0.28001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00001 0.00037 D20 -0.82766 -0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98107 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22519 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15226 0.00000 0.00000 0.00001 0.00001 0.15227 D25 -1.92467 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13971 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45052 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87683 -0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30128 0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82525 0.00000 -0.00000 -0.00000 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00001 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 -0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11250 -0.00000 -0.00003 -0.00003 -0.00005 -0.11255 D76 3.01612 -0.00000 -0.00003 -0.00003 -0.00005 3.01607 D77 1.20743 -0.00000 -0.00002 -0.00002 -0.00005 1.20738 D78 -1.94714 -0.00000 -0.00002 -0.00002 -0.00005 -1.94719 D79 -2.72962 -0.00000 -0.00002 -0.00002 -0.00004 -2.72967 D80 0.39900 -0.00000 -0.00002 -0.00002 -0.00004 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00001 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00084 D85 -3.11822 0.00000 0.00001 0.00000 0.00001 -3.11821 D86 0.02437 0.00000 0.00001 -0.00000 0.00001 0.02438 D87 0.02595 0.00000 0.00001 -0.00000 0.00001 0.02596 D88 -3.11465 -0.00000 0.00001 -0.00000 0.00001 -3.11464 D89 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D90 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00425 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.909669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297859 7.303297 2 9 0 -1.115658 7.886271 3.839819 3 9 0 3.871830 9.625141 3.880080 4 8 0 3.127822 5.625988 4.908682 5 1 0 3.270962 5.387740 3.971074 6 7 0 5.252040 7.466618 0.949494 7 7 0 4.356837 6.058997 2.460693 8 7 0 4.951661 7.099802 3.082317 9 7 0 2.052667 7.546155 8.478877 10 7 0 -0.381719 9.414895 15.449841 11 6 0 4.559870 6.325038 1.182971 12 6 0 5.477013 7.928148 2.168058 13 6 0 4.940470 7.187640 4.534579 14 6 0 3.542870 6.931911 5.064728 15 6 0 2.414124 8.001707 4.925893 16 6 0 1.062391 7.494010 4.595283 17 6 0 0.109777 8.335836 4.151065 18 6 0 0.327091 9.769083 4.247102 19 6 0 1.611714 10.168287 4.193259 20 6 0 2.643267 9.340754 4.360025 21 6 0 3.073857 7.582678 6.296111 22 6 0 2.299739 6.919825 7.366339 23 6 0 1.022797 5.519436 8.877781 24 6 0 1.327062 6.766050 9.352727 25 6 0 0.954270 7.320387 10.668126 26 6 0 0.240968 6.558384 11.603376 27 6 0 -0.105563 7.092127 12.834184 28 6 0 0.262389 8.406716 13.145989 29 6 0 0.975761 9.178353 12.222470 30 6 0 1.316756 8.633819 10.993417 31 6 0 -0.094493 8.965106 14.422089 32 1 0 4.195790 5.673633 0.401762 33 1 0 5.998552 8.836202 2.433842 34 1 0 0.841153 6.442045 4.726839 35 1 0 -0.509997 10.399724 4.541454 36 1 0 3.695232 8.382495 6.686658 37 1 0 0.469843 4.725183 9.357383 38 1 0 -0.047770 5.538402 11.374864 39 1 0 -0.657355 6.498939 13.554512 40 1 0 1.257648 10.195532 12.470332 41 1 0 1.868649 9.222094 10.270255 42 1 0 5.320247 8.165816 4.818337 43 1 0 5.591577 6.411172 4.945013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139623 0.000000 3 F 5.943344 5.282076 0.000000 4 O 2.826298 4.925289 4.195807 0.000000 5 H 3.701051 5.049982 4.280758 0.977937 0.000000 6 N 7.612920 7.005545 3.892626 4.855450 4.168495 7 N 5.593537 5.932042 3.868756 2.773198 1.977615 8 N 5.646228 6.164796 2.860035 2.972226 2.558475 9 N 2.566860 5.628040 5.364744 4.193958 5.144248 10 N 9.353955 11.733200 12.328676 11.738344 12.701265 11 C 6.848807 6.458166 4.317230 4.052204 3.211437 12 C 6.916420 6.801459 2.896104 4.281316 3.817224 13 C 4.688262 6.135753 2.740762 2.421653 2.518816 14 C 3.348993 4.910508 2.960591 1.379148 1.911669 15 C 3.677940 3.694895 2.419539 2.480665 2.911816 16 C 3.537935 2.338481 3.598081 2.802451 3.115092 17 C 4.645206 1.341892 3.986074 4.126239 4.326287 18 C 5.578213 2.406737 3.566595 5.044503 5.285710 19 C 5.778929 3.573664 2.345466 4.841785 5.065185 20 C 5.095983 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262763 2.399271 3.203497 22 C 1.743664 5.003529 4.684465 2.898243 3.849465 23 C 1.713995 5.962882 7.067590 4.494022 5.398830 24 C 2.543326 6.133020 6.678332 4.928692 5.885633 25 C 3.989335 7.157557 7.739614 6.384865 7.345249 26 C 4.701210 7.992280 9.068488 7.349980 8.294776 27 C 6.077617 9.085679 10.119871 8.684349 9.636419 28 C 6.764862 9.422032 10.018468 9.154036 10.116560 29 C 6.303063 8.735695 8.842077 8.410836 9.366015 30 C 4.986522 7.592723 7.623037 7.025027 7.979302 31 C 8.198426 10.686024 11.282789 10.584797 11.547621 32 H 7.361259 6.702796 5.274283 4.631971 3.698247 33 H 7.418201 7.313763 2.690163 4.967032 4.657760 34 H 2.936410 2.588765 4.475947 2.434721 2.754398 35 H 6.195008 2.678911 4.498645 6.013081 6.304044 36 H 3.745098 5.612076 3.074449 3.328886 4.064844 37 H 2.443464 6.553610 8.098392 5.259966 6.107174 38 H 4.422870 7.964282 9.393429 7.204413 8.114973 39 H 6.775225 9.823950 11.130198 9.478395 10.416752 40 H 7.130894 9.243972 8.997318 9.030882 9.970240 41 H 4.923902 7.213947 6.708914 6.577534 7.506560 42 H 5.270359 6.515867 2.260060 3.356429 3.554593 43 H 4.715484 6.955888 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142171 0.000000 10 N 15.677853 14.227928 13.666026 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592495 13 C 3.609396 2.432173 1.454960 4.901573 12.346226 14 C 4.488021 2.864528 2.437794 3.775502 11.376211 15 C 4.914451 3.691269 3.263633 3.600261 10.980315 16 C 5.553890 4.179607 4.191765 4.008200 11.117404 17 C 6.119515 5.106748 5.110171 4.809197 11.360822 18 C 6.358513 5.761497 5.465202 5.082022 11.230727 19 C 5.574315 5.236768 4.669586 5.043465 11.456527 20 C 4.685062 4.160975 3.461659 4.531483 11.495219 21 C 5.774449 4.321813 3.753370 2.410111 9.954336 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194333 7.251619 7.177809 2.308104 7.767833 24 C 9.301106 7.561719 7.250321 1.377926 6.863754 25 C 10.627513 8.973880 8.577430 2.459727 5.388565 26 C 11.808511 10.038846 9.751524 3.744388 4.831427 27 C 13.041856 11.339739 10.985194 4.881884 3.509013 28 C 13.211165 11.681260 11.179213 5.072238 2.595965 29 C 12.177709 10.791402 10.181875 4.223540 3.509220 30 C 10.850310 9.416963 8.840320 2.836810 4.832661 31 C 14.571949 13.089493 12.551234 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167724 33 H 2.153213 3.226270 2.128752 7.333259 14.507205 34 H 5.896949 4.200259 4.475866 4.094462 11.194465 35 H 7.396375 6.845258 6.545860 5.496673 10.953504 36 H 6.014776 4.867766 4.026809 2.570901 9.720121 37 H 10.053729 8.028208 8.068579 3.351863 7.735412 38 H 11.853031 9.956608 9.808090 4.102396 5.634195 39 H 13.955065 12.182302 11.894914 5.848329 3.488703 40 H 12.495273 11.265379 10.552920 4.856230 3.489182 41 H 10.070036 8.785529 8.104045 2.460014 5.650614 42 H 3.932108 3.305349 2.070268 4.945767 12.128540 43 H 4.146495 2.796508 2.086466 5.128379 12.452070 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628705 4.122178 2.682956 1.561347 0.000000 16 C 5.024215 5.056559 3.890636 2.586332 1.481298 17 C 5.714562 5.736353 4.980063 3.819936 2.453980 18 C 6.258335 5.850911 5.294313 4.365695 2.817815 19 C 5.702983 4.905119 4.481224 3.868197 2.423774 20 C 4.781379 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671953 23 C 8.507055 8.406089 6.082308 4.783851 4.869793 24 C 8.797184 8.378069 6.037301 4.829518 4.722861 25 C 10.196040 9.647577 7.316270 6.184645 5.963943 26 C 11.282385 10.877392 8.511708 7.334575 7.169001 27 C 12.573999 12.067739 9.713650 8.584939 8.349684 28 C 12.880820 12.162907 9.875574 8.845529 8.506702 29 C 11.952313 11.086726 8.876121 7.929049 7.529504 30 C 10.587404 9.782264 7.545815 6.557547 6.198277 31 C 14.279612 13.501046 11.237130 10.243266 9.869096 32 H 1.080357 3.137543 4.463961 4.873687 5.390920 33 H 3.152845 1.080373 2.872350 4.071642 4.444640 34 H 5.138243 5.499732 4.171004 2.766480 2.224052 35 H 7.320248 6.898260 6.326541 5.359597 3.801154 36 H 5.938965 4.878414 2.758576 2.181299 2.210550 37 H 9.279486 9.328297 7.022082 5.721890 5.844137 38 H 11.212664 10.999973 8.625081 7.392725 7.329258 39 H 13.427759 13.012473 10.638098 9.481866 9.281453 40 H 12.381030 11.361379 9.251311 8.409306 7.941591 41 H 9.910315 8.963269 6.817116 5.928361 5.509002 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064915 3.639399 2.650409 22 C 3.088603 4.139929 4.662537 4.592856 3.875156 23 C 4.715962 5.577415 6.323503 6.625963 6.135023 24 C 4.820088 5.568061 6.007126 6.186789 5.769625 25 C 6.076286 6.649541 6.900654 7.103990 6.835695 26 C 7.117829 7.662473 8.026879 8.355847 8.122731 27 C 8.330973 8.774379 9.005069 9.331526 9.188240 28 C 8.636412 8.996498 9.002801 9.223621 9.150638 29 C 7.811434 8.161332 8.023480 8.114964 8.038967 30 C 6.503844 6.954378 6.912383 6.977374 6.801565 31 C 10.003430 10.292310 10.215404 10.439720 10.434634 32 H 5.542345 6.151430 6.821010 6.422990 5.614797 33 H 5.553288 6.154421 6.026911 4.910636 3.901627 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383884 3.707713 2.727290 37 H 5.540316 6.346039 7.181662 7.589428 7.141488 38 H 7.142799 7.748144 8.297239 8.704320 8.420661 39 H 9.176898 9.611841 9.914174 10.307563 10.173918 40 H 8.327829 8.601527 8.286695 8.284687 8.272101 41 H 5.986788 6.428341 6.241312 6.155581 5.961957 42 H 4.316297 5.255773 5.275261 4.260731 2.959180 43 H 4.669945 5.863857 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540365 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486133 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296549 7.324844 9.051771 9.462703 10.891165 33 H 5.004227 6.456257 8.791100 8.601124 9.774760 34 H 2.957807 3.053311 4.256116 4.662610 6.006928 35 H 4.884525 5.290018 6.705997 6.302914 7.011598 36 H 1.085515 2.132785 4.487765 3.915233 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464755 3.730819 4.045260 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202061 7.348233 43 H 3.088172 4.117979 6.093900 6.143287 7.421948 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231737 13.614577 12.742872 11.368144 33 H 11.064294 12.184791 12.158870 11.007395 9.758408 34 H 6.903660 8.188280 8.664698 7.980601 6.655830 35 H 8.074069 8.937177 8.866041 7.918158 6.934210 36 H 6.279605 7.341878 7.314913 6.218853 4.926306 37 H 2.908177 4.245193 5.286800 5.319343 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626683 9.738892 9.746268 8.644130 7.374184 43 H 8.543096 9.755006 9.981907 9.051213 7.732882 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061767 5.527235 6.130953 0.000000 35 H 9.992883 7.849677 7.017681 4.186072 0.000000 36 H 8.633560 6.862100 4.857734 3.968880 5.133718 37 H 6.629229 9.746044 9.767422 4.952517 7.506908 38 H 4.585855 11.765843 11.286071 6.767792 8.398905 39 H 2.674226 14.043823 13.169404 8.954137 9.822069 40 H 2.674246 13.218571 11.182803 8.615325 8.126091 41 H 4.599750 10.742175 8.866476 6.286007 6.313789 42 H 11.053973 5.194374 2.568139 4.800212 6.249701 43 H 11.343234 4.809710 3.514596 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639142 2.235952 0.000000 39 H 8.346270 4.693898 2.458676 0.000000 40 H 6.532978 6.343170 4.959135 4.302032 0.000000 41 H 4.108954 4.797104 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871694 10.715920 8.898173 43 H 3.242772 6.967333 8.596916 10.638625 9.472843 41 42 43 41 H 0.000000 42 H 6.538552 0.000000 43 H 7.079526 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276399 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662338005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000055 0.000025 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2423 2005. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000428 -0.000000060 -0.000001124 2 9 0.000000234 0.000002069 -0.000000070 3 9 0.000000548 0.000001115 0.000001107 4 8 -0.000000265 0.000000834 -0.000000847 5 1 -0.000000225 0.000001151 -0.000001012 6 7 0.000000301 0.000002211 0.000000203 7 7 0.000000017 0.000001682 -0.000000588 8 7 0.000000122 0.000001296 -0.000000064 9 7 -0.000000132 -0.000000754 -0.000000083 10 7 -0.000000213 -0.000003568 0.000000668 11 6 0.000000085 0.000002240 -0.000000481 12 6 0.000000426 0.000001646 0.000000397 13 6 0.000000087 0.000000577 0.000000004 14 6 -0.000000017 0.000000563 -0.000000242 15 6 0.000000223 0.000000939 0.000000163 16 6 0.000000173 0.000001312 -0.000000093 17 6 0.000000306 0.000001719 0.000000220 18 6 0.000000572 0.000001516 0.000000947 19 6 0.000000732 0.000001413 0.000001153 20 6 0.000000475 0.000001147 0.000000840 21 6 -0.000000051 0.000000087 0.000000069 22 6 -0.000000089 -0.000000227 -0.000000292 23 6 -0.000000479 -0.000000748 -0.000001075 24 6 -0.000000324 -0.000000992 -0.000000438 25 6 -0.000000271 -0.000001541 -0.000000180 26 6 -0.000000500 -0.000001856 -0.000000569 27 6 -0.000000441 -0.000002369 -0.000000390 28 6 -0.000000250 -0.000002616 0.000000249 29 6 -0.000000045 -0.000002320 0.000000678 30 6 -0.000000068 -0.000001766 0.000000435 31 6 -0.000000194 -0.000003110 0.000000563 32 1 0.000000035 0.000002705 -0.000000795 33 1 0.000000512 0.000001412 0.000000827 34 1 -0.000000093 0.000001277 -0.000000625 35 1 0.000000678 0.000001667 0.000001183 36 1 0.000000165 -0.000000180 0.000000465 37 1 -0.000000697 -0.000000821 -0.000001451 38 1 -0.000000672 -0.000001704 -0.000001108 39 1 -0.000000631 -0.000002623 -0.000000697 40 1 0.000000143 -0.000002455 0.000001179 41 1 0.000000097 -0.000001548 0.000000759 42 1 0.000000250 0.000000402 0.000000469 43 1 -0.000000095 0.000000279 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000029 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 97 DE= -3.23D-11 DEPred=-2.91D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00113 0.00221 0.00227 0.00600 Eigenvalues --- 0.01064 0.01251 0.01495 0.01557 0.01692 Eigenvalues --- 0.01811 0.01857 0.01944 0.01996 0.02079 Eigenvalues --- 0.02099 0.02124 0.02147 0.02168 0.02185 Eigenvalues --- 0.02193 0.02209 0.02218 0.02330 0.02365 Eigenvalues --- 0.02432 0.02516 0.02572 0.02588 0.02793 Eigenvalues --- 0.03212 0.03343 0.04071 0.05276 0.05485 Eigenvalues --- 0.05851 0.06002 0.06769 0.06830 0.07534 Eigenvalues --- 0.08269 0.08397 0.09107 0.10147 0.12528 Eigenvalues --- 0.13183 0.14217 0.15509 0.15664 0.15970 Eigenvalues --- 0.15998 0.16012 0.16020 0.16098 0.16214 Eigenvalues --- 0.16801 0.16923 0.17990 0.19396 0.20341 Eigenvalues --- 0.21936 0.22182 0.22710 0.22965 0.23801 Eigenvalues --- 0.23877 0.24084 0.24554 0.24802 0.24993 Eigenvalues --- 0.25069 0.25966 0.27049 0.28542 0.29363 Eigenvalues --- 0.29989 0.30405 0.30993 0.32481 0.32614 Eigenvalues --- 0.33097 0.33522 0.34350 0.34595 0.35015 Eigenvalues --- 0.35072 0.35253 0.35364 0.35388 0.35445 Eigenvalues --- 0.35496 0.35568 0.35673 0.35959 0.36040 Eigenvalues --- 0.36309 0.37404 0.38454 0.39907 0.42388 Eigenvalues --- 0.42827 0.43699 0.45648 0.45864 0.46623 Eigenvalues --- 0.46994 0.47598 0.48696 0.49552 0.50606 Eigenvalues --- 0.50837 0.51838 0.52050 0.52602 0.53843 Eigenvalues --- 0.55197 0.56629 0.57347 0.58560 0.61194 Eigenvalues --- 0.64746 0.68727 1.29834 Eigenvalue 1 is 5.51D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50852 0.50640 0.47929 0.47717 0.06155 D83 D92 D4 D99 D84 1 0.06035 0.05944 -0.04965 -0.04547 0.03230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.58623538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.22363 -0.22363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54980 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06503 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 -0.00000 0.00001 0.00001 -0.00850 D4 3.13789 -0.00000 -0.00000 -0.00001 -0.00001 3.13789 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00001 -0.00000 3.13358 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 -0.00000 0.00001 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 0.00000 -0.00000 -0.00000 -0.82766 D21 -2.98107 0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22519 -0.00000 0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 0.00000 0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 -0.00000 0.00000 -0.00002 -0.00001 -1.92467 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00001 0.00000 -0.00038 D29 -3.13971 0.00000 -0.00000 0.00002 0.00001 -3.13969 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00001 0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 -0.00000 0.00001 0.00000 -0.86349 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03985 -0.00000 -0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45052 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 0.00000 0.00000 -0.00002 -0.00001 0.07447 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39752 0.00000 0.00000 -0.00002 -0.00001 -2.39754 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22669 0.00000 0.00000 -0.00001 -0.00001 1.22668 D58 -2.05115 0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00001 0.00001 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00001 -0.00000 -0.02305 D66 2.91615 -0.00000 0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11255 0.00000 -0.00001 0.00010 0.00009 -0.11246 D76 3.01607 0.00000 -0.00001 0.00010 0.00009 3.01616 D77 1.20738 0.00000 -0.00001 0.00009 0.00008 1.20746 D78 -1.94719 0.00000 -0.00001 0.00009 0.00008 -1.94711 D79 -2.72967 0.00000 -0.00001 0.00008 0.00008 -2.72959 D80 0.39895 0.00000 -0.00001 0.00008 0.00007 0.39903 D81 0.00697 -0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00002 -0.00002 -3.13711 D83 -3.13996 0.00000 0.00000 0.00001 0.00001 -3.13995 D84 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11821 -0.00000 0.00000 0.00006 0.00007 -3.11814 D86 0.02438 0.00000 0.00000 0.00007 0.00007 0.02445 D87 0.02596 0.00000 0.00000 0.00008 0.00008 0.02603 D88 -3.11464 0.00000 0.00000 0.00008 0.00009 -3.11456 D89 -3.13903 0.00000 -0.00000 0.00001 0.00001 -3.13902 D90 0.00425 0.00000 0.00000 0.00001 0.00001 0.00427 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 0.00000 0.00001 0.00001 -3.13832 D93 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13945 D94 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.223985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662991 5.297791 7.303339 2 9 0 -1.115644 7.886386 3.839984 3 9 0 3.871897 9.625126 3.880127 4 8 0 3.127814 5.625968 4.908655 5 1 0 3.270917 5.387739 3.971036 6 7 0 5.251936 7.466640 0.949438 7 7 0 4.356758 6.059002 2.460635 8 7 0 4.951631 7.099777 3.082263 9 7 0 2.052719 7.546120 8.478882 10 7 0 -0.381933 9.414978 15.449722 11 6 0 4.559748 6.325069 1.182912 12 6 0 5.476967 7.928133 2.168004 13 6 0 4.940491 7.187578 4.534528 14 6 0 3.542901 6.931877 5.064719 15 6 0 2.414178 8.001705 4.925940 16 6 0 1.062420 7.494051 4.595368 17 6 0 0.109815 8.335911 4.151196 18 6 0 0.327171 9.769149 4.247251 19 6 0 1.611803 10.168323 4.193374 20 6 0 2.643338 9.340758 4.360095 21 6 0 3.073943 7.582628 6.296129 22 6 0 2.299825 6.919776 7.366360 23 6 0 1.022904 5.519379 8.877812 24 6 0 1.327123 6.766011 9.352737 25 6 0 0.954282 7.320370 10.668113 26 6 0 0.241057 6.558341 11.603400 27 6 0 -0.105531 7.092109 12.834181 28 6 0 0.262287 8.406751 13.145923 29 6 0 0.975583 9.178415 12.222368 30 6 0 1.316635 8.633855 10.993342 31 6 0 -0.094658 8.965167 14.421994 32 1 0 4.195621 5.673693 0.401701 33 1 0 5.998540 8.836167 2.433791 34 1 0 0.841159 6.442090 4.726919 35 1 0 -0.509892 10.399807 4.541640 36 1 0 3.695348 8.382422 6.686676 37 1 0 0.469961 4.725121 9.357417 38 1 0 -0.047573 5.538317 11.374941 39 1 0 -0.657263 6.498899 13.554537 40 1 0 1.257365 10.195635 12.470179 41 1 0 1.868468 9.222153 10.270152 42 1 0 5.320309 8.165735 4.818299 43 1 0 5.591587 6.411078 4.944920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139695 0.000000 3 F 5.943356 5.282082 0.000000 4 O 2.826291 4.925289 4.195806 0.000000 5 H 3.701048 5.049983 4.280758 0.977937 0.000000 6 N 7.612916 7.005535 3.892622 4.855447 4.168492 7 N 5.593532 5.932041 3.868758 2.773197 1.977614 8 N 5.646219 6.164796 2.860035 2.972226 2.558474 9 N 2.566860 5.627937 5.364720 4.193963 5.144248 10 N 9.353956 11.732900 12.328616 11.738356 12.701267 11 C 6.848805 6.458158 4.317230 4.052201 3.211434 12 C 6.916413 6.801453 2.896100 4.281314 3.817222 13 C 4.688242 6.135755 2.740761 2.421651 2.518814 14 C 3.348988 4.910509 2.960589 1.379148 1.911669 15 C 3.677970 3.694894 2.419538 2.480665 2.911815 16 C 3.537987 2.338481 3.598085 2.802451 3.115092 17 C 4.645271 1.341892 3.986078 4.126239 4.326285 18 C 5.578274 2.406736 3.566596 5.044502 5.285707 19 C 5.778978 3.573666 2.345466 4.841787 5.065183 20 C 5.096013 4.063946 1.349293 3.786198 4.021390 21 C 2.868055 4.865958 3.262759 2.399272 3.203497 22 C 1.743664 5.003507 4.684458 2.898244 3.849465 23 C 1.713994 5.962870 7.067586 4.494020 5.398827 24 C 2.543326 6.132927 6.678314 4.928696 5.885633 25 C 3.989336 7.157396 7.739582 6.384872 7.345250 26 C 4.701213 7.992182 9.068469 7.349986 8.294778 27 C 6.077619 9.085526 10.119841 8.684356 9.636421 28 C 6.764864 9.421782 10.018418 9.154047 10.116562 29 C 6.303064 8.735384 8.842012 8.410848 9.366016 30 C 4.986523 7.592445 7.622979 7.025039 7.979303 31 C 8.198428 10.685744 11.282733 10.584809 11.547623 32 H 7.361258 6.702785 5.274283 4.631968 3.698243 33 H 7.418193 7.313759 2.690159 4.967031 4.657758 34 H 2.936456 2.588768 4.475952 2.434723 2.754404 35 H 6.195077 2.678907 4.498645 6.013081 6.304042 36 H 3.745090 5.612072 3.074443 3.328887 4.064846 37 H 2.443463 6.553611 8.098391 5.259962 6.107170 38 H 4.422875 7.964281 9.393428 7.204416 8.114977 39 H 6.775228 9.823837 11.130175 9.478401 10.416754 40 H 7.130894 9.243596 8.997236 9.030896 9.970240 41 H 4.923903 7.213617 6.708840 6.577548 7.506561 42 H 5.270342 6.515875 2.260064 3.356429 3.554592 43 H 4.715444 6.955886 3.797528 2.586095 2.716833 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181310 6.613577 6.142182 0.000000 10 N 15.677842 14.227935 13.666056 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810718 15.411346 12 C 1.322316 2.198671 1.340904 7.190172 14.592513 13 C 3.609397 2.432173 1.454960 4.901602 12.346293 14 C 4.488018 2.864529 2.437794 3.775506 11.376221 15 C 4.914442 3.691266 3.263631 3.600223 10.980235 16 C 5.553882 4.179607 4.191765 4.008127 11.117244 17 C 6.119502 5.106744 5.110169 4.809107 11.360585 18 C 6.358493 5.761489 5.465197 5.081936 11.230477 19 C 5.574297 5.236762 4.669581 5.043405 11.456347 20 C 4.685049 4.160971 3.461656 4.531441 11.495112 21 C 5.774445 4.321813 3.753371 2.410112 9.954338 22 C 7.084554 5.388695 5.041622 1.300413 8.874605 23 C 9.194327 7.251616 7.177808 2.308104 7.767835 24 C 9.301100 7.561720 7.250331 1.377927 6.863754 25 C 10.627505 8.973883 8.577446 2.459728 5.388565 26 C 11.808507 10.038849 9.751535 3.744388 4.831427 27 C 13.041849 11.339743 10.985210 4.881885 3.509013 28 C 13.211156 11.681267 11.179238 5.072239 2.595965 29 C 12.177698 10.791409 10.181906 4.223541 3.509220 30 C 10.850299 9.416969 8.840348 2.836812 4.832660 31 C 14.571939 13.089500 12.551263 6.476535 1.158051 32 H 2.151854 2.100866 3.129006 8.563811 16.167688 33 H 2.153213 3.226270 2.128752 7.333270 14.507237 34 H 5.896950 4.200266 4.475871 4.094385 11.194308 35 H 7.396354 6.845251 6.545855 5.496579 10.953196 36 H 6.014776 4.867768 4.026813 2.570920 9.720152 37 H 10.053722 8.028202 8.068576 3.351863 7.735416 38 H 11.853031 9.956610 9.808093 4.102397 5.634194 39 H 13.955059 12.182306 11.894926 5.848329 3.488703 40 H 12.495259 11.265387 10.552957 4.856231 3.489183 41 H 10.070025 8.785537 8.104080 2.460017 5.650613 42 H 3.932111 3.305350 2.070269 4.945799 12.128616 43 H 4.146499 2.796504 2.086466 5.128429 12.452197 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537058 0.000000 14 C 4.058400 3.622719 1.516491 0.000000 15 C 4.628697 4.122171 2.682958 1.561348 0.000000 16 C 5.024209 5.056555 3.890638 2.586332 1.481297 17 C 5.714551 5.736345 4.980065 3.819936 2.453979 18 C 6.258319 5.850897 5.294314 4.365694 2.817814 19 C 5.702969 4.905106 4.481226 3.868198 2.423776 20 C 4.781369 3.851003 3.153335 2.666161 1.471651 21 C 5.471202 4.789083 2.596787 1.469616 1.577445 22 C 6.610291 6.175266 3.881250 2.615900 2.671946 23 C 8.507049 8.406086 6.082309 4.783849 4.869792 24 C 8.797177 8.378073 6.037324 4.829522 4.722833 25 C 10.196030 9.647585 7.316307 6.184650 5.963896 26 C 11.282379 10.877398 8.511731 7.334579 7.168977 27 C 12.573990 12.067748 9.713685 8.584944 8.349645 28 C 12.880807 12.162921 9.875631 8.845538 8.506633 29 C 11.952297 11.086744 8.876193 7.929060 7.529413 30 C 10.587389 9.782279 7.545881 6.557558 6.198192 31 C 14.279597 13.501063 11.237193 10.243276 9.869020 32 H 1.080357 3.137543 4.463960 4.873685 5.390911 33 H 3.152845 1.080373 2.872353 4.071642 4.444635 34 H 5.138247 5.499735 4.171006 2.766480 2.224050 35 H 7.320232 6.898246 6.326543 5.359597 3.801153 36 H 5.938965 4.878416 2.758582 2.181300 2.210550 37 H 9.279479 9.328294 7.022079 5.721887 5.844140 38 H 11.212664 10.999975 8.625085 7.392727 7.329264 39 H 13.427752 13.012479 10.638124 9.481870 9.281426 40 H 12.381010 11.361400 9.251399 8.409318 7.941479 41 H 9.910298 8.963289 6.817199 5.928374 5.508892 42 H 4.145183 2.665532 1.087004 2.177684 2.912746 43 H 3.901896 3.166363 1.093298 2.117238 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759556 2.369701 1.346299 0.000000 20 C 2.442331 2.733514 2.358152 1.332938 0.000000 21 C 2.635651 3.735536 4.064914 3.639402 2.650409 22 C 3.088585 4.139911 4.662524 4.592849 3.875149 23 C 4.715953 5.577409 6.323503 6.625967 6.135023 24 C 4.820027 5.567985 6.007056 6.186743 5.769594 25 C 6.076190 6.649410 6.900526 7.103901 6.835639 26 C 7.117774 7.662397 8.026808 8.355801 8.122701 27 C 8.330888 8.774260 9.004951 9.331445 9.188190 28 C 8.636273 8.996298 9.002594 9.223473 9.150549 29 C 7.811257 8.161077 8.023210 8.114766 8.038849 30 C 6.503679 6.954146 6.912140 6.977197 6.801457 31 C 10.003278 10.292087 10.215171 10.439552 10.434534 32 H 5.542337 6.151417 6.820991 6.422974 5.614786 33 H 5.553285 6.154415 6.026900 4.910624 3.901620 34 H 1.082997 2.110184 3.400527 3.842313 3.432883 35 H 3.304311 2.190012 1.088609 2.162514 3.331277 36 H 3.477798 4.391682 4.383882 3.707715 2.727290 37 H 5.540315 6.346042 7.181672 7.589440 7.141492 38 H 7.142799 7.748148 8.297249 8.704331 8.420666 39 H 9.176837 9.611756 9.914092 10.307507 10.173883 40 H 8.327617 8.601217 8.286356 8.284436 8.271953 41 H 5.986587 6.428057 6.241005 6.155351 5.961817 42 H 4.316304 5.255782 5.275269 4.260740 2.959190 43 H 4.669943 5.863856 6.283109 5.524526 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614013 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540366 1.475310 0.000000 26 C 6.102584 4.724582 3.019861 2.507619 1.401478 27 C 7.286685 5.975994 4.404509 3.778795 2.422221 28 C 7.450118 6.306029 5.208860 4.267805 2.792601 29 C 6.486136 5.516872 4.957503 3.765376 2.422497 30 C 5.124160 4.130343 3.776468 2.486069 1.400827 31 C 8.830692 7.726522 6.622715 5.705709 4.230514 32 H 6.296545 7.324837 9.051762 9.462689 10.891145 33 H 5.004227 6.456259 8.791100 8.601133 9.774775 34 H 2.957799 3.053283 4.256095 4.662540 6.006826 35 H 4.884527 5.290006 6.706000 6.302836 7.011448 36 H 1.085515 2.132789 4.487767 3.915246 4.949064 37 H 4.931284 3.482704 1.080099 2.213591 2.947509 38 H 6.302174 4.846383 2.716971 2.736116 2.163108 39 H 8.232913 6.871321 5.064996 4.654488 3.406367 40 H 6.945981 6.153613 5.901479 4.635260 3.406824 41 H 4.464759 3.730820 4.045260 2.677188 2.147297 42 H 2.751392 4.143471 6.476923 6.202087 7.348275 43 H 3.088175 4.117989 6.093900 6.143328 7.422017 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722522 32 H 11.912147 13.231718 13.614548 12.742836 11.368112 33 H 11.064305 12.184807 12.158896 11.007428 9.758436 34 H 6.903596 8.188189 8.664560 7.980432 6.655672 35 H 8.073986 8.937036 8.865789 7.917829 6.933920 36 H 6.279616 7.341894 7.314941 6.218891 4.926344 37 H 2.908184 4.245198 5.286804 5.319344 4.321032 38 H 1.084412 2.132372 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626709 9.738931 9.746332 8.644212 7.374259 43 H 8.543138 9.755069 9.982013 9.051347 7.733004 31 32 33 34 35 31 C 0.000000 32 H 15.026939 0.000000 33 H 13.448446 4.169070 0.000000 34 H 10.061618 5.527238 6.130956 0.000000 35 H 9.992597 7.849656 7.017670 4.186071 0.000000 36 H 8.633590 6.862099 4.857737 3.968871 5.133718 37 H 6.629232 9.746035 9.767420 4.952503 7.506923 38 H 4.585854 11.765841 11.286074 6.767780 8.398918 39 H 2.674226 14.043808 13.169416 8.954068 9.821971 40 H 2.674247 13.218528 11.182843 8.615127 8.125676 41 H 4.599749 10.742138 8.866512 6.285821 6.313424 42 H 11.054045 5.194375 2.568143 4.800218 6.249710 43 H 11.343353 4.809709 3.514603 4.755529 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639143 2.235963 0.000000 39 H 8.346280 4.693905 2.458675 0.000000 40 H 6.533025 6.343171 4.959135 4.302033 0.000000 41 H 4.109007 4.797104 4.296792 4.958085 2.482183 42 H 2.485616 7.481130 8.871698 10.715949 8.898274 43 H 3.242782 6.967326 8.596918 10.638672 9.473008 41 42 43 41 H 0.000000 42 H 6.538649 0.000000 43 H 7.079678 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276440 0.0637331 0.0619465 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3691319807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000028 0.000008 -0.000001 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3222. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2065 298. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000235 -0.000000053 -0.000001383 2 9 -0.000000120 0.000001829 -0.000000105 3 9 0.000000261 0.000000942 0.000001105 4 8 -0.000000235 0.000001154 -0.000000690 5 1 -0.000000181 0.000001132 -0.000001056 6 7 0.000000376 0.000002074 -0.000000066 7 7 -0.000000046 0.000001778 -0.000000345 8 7 -0.000000063 0.000001093 -0.000000533 9 7 -0.000000262 -0.000000588 0.000000370 10 7 -0.000000154 -0.000003705 0.000000538 11 6 0.000000093 0.000002369 -0.000000350 12 6 0.000000480 0.000001614 0.000001007 13 6 -0.000000257 0.000000767 0.000000186 14 6 0.000000123 -0.000000097 -0.000000570 15 6 0.000000436 0.000001316 0.000000321 16 6 -0.000000090 0.000001151 -0.000000119 17 6 0.000000945 0.000002127 0.000000328 18 6 0.000000359 0.000001239 0.000000775 19 6 0.000000463 0.000001565 0.000001186 20 6 0.000001068 0.000001202 0.000000817 21 6 -0.000000362 -0.000000068 0.000000233 22 6 -0.000000148 -0.000000440 -0.000000401 23 6 -0.000000730 -0.000000574 -0.000000881 24 6 -0.000000018 -0.000000826 -0.000000693 25 6 -0.000000323 -0.000001299 0.000000063 26 6 -0.000000354 -0.000001978 -0.000001003 27 6 -0.000000450 -0.000001834 -0.000000062 28 6 -0.000000266 -0.000003212 -0.000000072 29 6 -0.000000176 -0.000002181 0.000000869 30 6 -0.000000135 -0.000002360 0.000000164 31 6 -0.000000242 -0.000002760 0.000000950 32 1 0.000000091 0.000002699 -0.000000845 33 1 0.000000489 0.000001505 0.000000778 34 1 -0.000000080 0.000001258 -0.000000695 35 1 0.000000796 0.000001717 0.000001186 36 1 0.000000203 -0.000000110 0.000000433 37 1 -0.000000809 -0.000000750 -0.000001320 38 1 -0.000000551 -0.000001825 -0.000001269 39 1 -0.000000607 -0.000002620 -0.000000734 40 1 0.000000175 -0.000002495 0.000001195 41 1 0.000000235 -0.000001471 0.000000630 42 1 0.000000187 0.000000469 0.000000419 43 1 0.000000114 0.000000245 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 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 0.000000523 RMS 0.000000139 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 98 DE= 2.41D-11 DEPred=-1.22D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00172 0.00186 0.00279 0.00661 Eigenvalues --- 0.01023 0.01092 0.01529 0.01568 0.01722 Eigenvalues --- 0.01813 0.01884 0.01958 0.02009 0.02081 Eigenvalues --- 0.02103 0.02124 0.02147 0.02168 0.02179 Eigenvalues --- 0.02185 0.02208 0.02221 0.02328 0.02373 Eigenvalues --- 0.02446 0.02517 0.02585 0.02604 0.02833 Eigenvalues --- 0.03229 0.03364 0.04226 0.05277 0.05497 Eigenvalues --- 0.05853 0.05996 0.06718 0.06809 0.07493 Eigenvalues --- 0.08350 0.08477 0.09137 0.09553 0.12097 Eigenvalues --- 0.13093 0.14655 0.15320 0.15682 0.15979 Eigenvalues --- 0.15993 0.16011 0.16022 0.16092 0.16229 Eigenvalues --- 0.16835 0.16894 0.17995 0.19463 0.20388 Eigenvalues --- 0.21987 0.22261 0.22748 0.22975 0.23822 Eigenvalues --- 0.23923 0.24096 0.24526 0.24798 0.25019 Eigenvalues --- 0.25222 0.25972 0.27147 0.28553 0.29692 Eigenvalues --- 0.30078 0.30661 0.31124 0.32485 0.32654 Eigenvalues --- 0.33318 0.33542 0.34386 0.34654 0.35018 Eigenvalues --- 0.35079 0.35265 0.35379 0.35388 0.35445 Eigenvalues --- 0.35504 0.35573 0.35673 0.35965 0.36043 Eigenvalues --- 0.36458 0.37556 0.38850 0.39960 0.42403 Eigenvalues --- 0.42856 0.43991 0.45621 0.45863 0.46675 Eigenvalues --- 0.47025 0.47727 0.48629 0.49699 0.50517 Eigenvalues --- 0.50884 0.51870 0.52348 0.52613 0.53882 Eigenvalues --- 0.55264 0.56621 0.57764 0.58639 0.61201 Eigenvalues --- 0.64762 0.68830 1.29956 Eigenvalue 1 is 6.26D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51016 0.50656 0.47921 0.47561 0.06247 D92 D83 D4 D99 D89 1 0.05888 0.05876 -0.04919 -0.04489 0.03030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.99581075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78288 0.21712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54980 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49881 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06503 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00001 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13358 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D20 -0.82766 -0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98107 D22 1.22518 0.00000 0.00000 0.00001 0.00001 1.22519 D23 2.30568 -0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15226 0.00000 0.00000 0.00001 0.00001 0.15227 D25 -1.92467 0.00000 0.00000 0.00001 0.00001 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29079 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86349 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92052 D38 1.61643 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06959 D43 0.07447 0.00000 0.00000 0.00001 0.00001 0.07448 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39754 0.00000 0.00000 0.00001 0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27982 D50 2.87683 -0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30128 0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82525 0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00000 0.00001 0.05978 D54 3.06512 -0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48637 0.00000 0.00000 0.00001 0.00001 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00001 0.51898 D57 1.22668 0.00000 0.00000 0.00001 0.00001 1.22669 D58 -2.05116 -0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74811 -0.00000 -0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11246 -0.00000 -0.00002 -0.00005 -0.00007 -0.11253 D76 3.01616 -0.00000 -0.00002 -0.00005 -0.00007 3.01609 D77 1.20746 -0.00000 -0.00002 -0.00005 -0.00007 1.20739 D78 -1.94711 -0.00000 -0.00002 -0.00005 -0.00007 -1.94717 D79 -2.72959 -0.00000 -0.00002 -0.00004 -0.00006 -2.72965 D80 0.39903 -0.00000 -0.00002 -0.00004 -0.00006 0.39897 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00697 D82 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D85 -3.11814 0.00000 -0.00001 0.00004 0.00002 -3.11812 D86 0.02445 -0.00000 -0.00002 0.00003 0.00002 0.02447 D87 0.02603 0.00000 -0.00002 0.00003 0.00002 0.02605 D88 -3.11456 -0.00000 -0.00002 0.00003 0.00001 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00001 0.00001 -3.13832 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00001 -0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.409131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662865 5.297848 7.303299 2 9 0 -1.115648 7.886335 3.839849 3 9 0 3.871867 9.625132 3.880099 4 8 0 3.127805 5.625981 4.908672 5 1 0 3.270934 5.387739 3.971060 6 7 0 5.252023 7.466617 0.949485 7 7 0 4.356808 6.058995 2.460677 8 7 0 4.951655 7.099783 3.082307 9 7 0 2.052678 7.546143 8.478879 10 7 0 -0.381770 9.414911 15.449814 11 6 0 4.559835 6.325045 1.182956 12 6 0 5.477013 7.928130 2.168052 13 6 0 4.940474 7.187608 4.534570 14 6 0 3.542873 6.931896 5.064726 15 6 0 2.414142 8.001710 4.925904 16 6 0 1.062399 7.494035 4.595299 17 6 0 0.109796 8.335879 4.151092 18 6 0 0.327132 9.769122 4.247138 19 6 0 1.611761 10.168308 4.193292 20 6 0 2.643302 9.340757 4.360047 21 6 0 3.073876 7.582660 6.296116 22 6 0 2.299751 6.919812 7.366342 23 6 0 1.022799 5.519429 8.877781 24 6 0 1.327068 6.766041 9.352727 25 6 0 0.954271 7.320381 10.668123 26 6 0 0.241056 6.558345 11.603412 27 6 0 -0.105489 7.092094 12.834214 28 6 0 0.262364 8.406721 13.145974 29 6 0 0.975651 9.178391 12.222417 30 6 0 1.316660 8.633851 10.993370 31 6 0 -0.094533 8.965117 14.422068 32 1 0 4.195738 5.673654 0.401743 33 1 0 5.998570 8.836172 2.433841 34 1 0 0.841147 6.442073 4.726849 35 1 0 -0.509946 10.399773 4.541499 36 1 0 3.695264 8.382466 6.686666 37 1 0 0.469833 4.725182 9.357379 38 1 0 -0.047598 5.538331 11.374938 39 1 0 -0.657213 6.498880 13.554572 40 1 0 1.257462 10.195599 12.470244 41 1 0 1.868488 9.222152 10.270179 42 1 0 5.320268 8.165775 4.818335 43 1 0 5.591571 6.411125 4.944993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701051 5.049980 4.280758 0.977937 0.000000 6 N 7.612920 7.005541 3.892623 4.855451 4.168496 7 N 5.593537 5.932037 3.868754 2.773199 1.977616 8 N 5.646227 6.164795 2.860035 2.972227 2.558476 9 N 2.566861 5.628020 5.364738 4.193959 5.144247 10 N 9.353954 11.733132 12.328662 11.738347 12.701265 11 C 6.848807 6.458159 4.317227 4.052204 3.211438 12 C 6.916420 6.801458 2.896103 4.281316 3.817225 13 C 4.688259 6.135753 2.740762 2.421652 2.518816 14 C 3.348993 4.910508 2.960590 1.379148 1.911668 15 C 3.677946 3.694895 2.419539 2.480665 2.911814 16 C 3.537945 2.338481 3.598082 2.802451 3.115089 17 C 4.645219 1.341892 3.986074 4.126240 4.326284 18 C 5.578224 2.406737 3.566595 5.044503 5.285707 19 C 5.778938 3.573665 2.345466 4.841786 5.065183 20 C 5.095989 4.063945 1.349293 3.786198 4.021391 21 C 2.868055 4.865961 3.262762 2.399271 3.203497 22 C 1.743664 5.003525 4.684463 2.898243 3.849465 23 C 1.713995 5.962881 7.067589 4.494022 5.398830 24 C 2.543326 6.133004 6.678327 4.928693 5.885632 25 C 3.989335 7.157527 7.739606 6.384867 7.345249 26 C 4.701209 7.992316 9.068491 7.349978 8.294774 27 C 6.077616 9.085694 10.119872 8.684347 9.636418 28 C 6.764861 9.421978 10.018456 9.154038 10.116560 29 C 6.303063 8.735581 8.842053 8.410841 9.366016 30 C 4.986522 7.592612 7.623014 7.025033 7.979302 31 C 8.198426 10.685962 11.282776 10.584800 11.547621 32 H 7.361259 6.702786 5.274280 4.631971 3.698247 33 H 7.418201 7.313765 2.690165 4.967033 4.657761 34 H 2.936420 2.588766 4.475948 2.434722 2.754397 35 H 6.195021 2.678910 4.498645 6.013081 6.304042 36 H 3.745097 5.612075 3.074447 3.328886 4.064844 37 H 2.443465 6.553607 8.098391 5.259967 6.107174 38 H 4.422868 7.964384 9.393442 7.204405 8.114969 39 H 6.775224 9.824003 11.130204 9.478392 10.416750 40 H 7.130894 9.243812 8.997285 9.030890 9.970241 41 H 4.923903 7.213779 6.708877 6.577544 7.506562 42 H 5.270356 6.515868 2.260061 3.356429 3.554593 43 H 4.715477 6.955888 3.797528 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613575 6.142173 0.000000 10 N 15.677851 14.227929 13.666033 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609397 2.432173 1.454960 4.901579 12.346242 14 C 4.488020 2.864528 2.437794 3.775502 11.376214 15 C 4.914448 3.691265 3.263632 3.600253 10.980298 16 C 5.553887 4.179603 4.191765 4.008186 11.117368 17 C 6.119510 5.106743 5.110169 4.809180 11.360768 18 C 6.358506 5.761491 5.465200 5.082005 11.230670 19 C 5.574309 5.236764 4.669585 5.043452 11.456485 20 C 4.685057 4.160971 3.461658 4.531473 11.495194 21 C 5.774448 4.321812 3.753371 2.410111 9.954337 22 C 7.084557 5.388695 5.041621 1.300413 8.874604 23 C 9.194333 7.251619 7.177810 2.308104 7.767832 24 C 9.301105 7.561719 7.250323 1.377926 6.863753 25 C 10.627510 8.973880 8.577433 2.459727 5.388564 26 C 11.808510 10.038843 9.751520 3.744387 4.831427 27 C 13.041854 11.339738 10.985192 4.881884 3.509013 28 C 13.211163 11.681261 11.179219 5.072238 2.595965 29 C 12.177706 10.791405 10.181887 4.223541 3.509220 30 C 10.850306 9.416966 8.840333 2.836812 4.832660 31 C 14.571947 13.089494 12.551241 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167715 33 H 2.153213 3.226270 2.128752 7.333261 14.507213 34 H 5.896948 4.200257 4.475866 4.094448 11.194430 35 H 7.396368 6.845252 6.545858 5.496654 10.953434 36 H 6.014775 4.867766 4.026810 2.570905 9.720129 37 H 10.053730 8.028209 8.068581 3.351863 7.735409 38 H 11.853030 9.956602 9.808078 4.102393 5.634196 39 H 13.955064 12.182300 11.894908 5.848328 3.488703 40 H 12.495269 11.265384 10.552938 4.856232 3.489182 41 H 10.070032 8.785535 8.104065 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945773 12.128558 43 H 4.146497 2.796508 2.086466 5.128390 12.452100 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628700 4.122177 2.682956 1.561347 0.000000 16 C 5.024210 5.056558 3.890636 2.586332 1.481298 17 C 5.714555 5.736351 4.980063 3.819936 2.453979 18 C 6.258327 5.850908 5.294314 4.365695 2.817815 19 C 5.702976 4.905116 4.481224 3.868197 2.423775 20 C 4.781373 3.851010 3.153333 2.666161 1.471651 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881245 2.615900 2.671951 23 C 8.507055 8.406089 6.082309 4.783851 4.869793 24 C 8.797182 8.378069 6.037305 4.829519 4.722856 25 C 10.196038 9.647578 7.316277 6.184646 5.963934 26 C 11.282384 10.877389 8.511699 7.334573 7.169011 27 C 12.573998 12.067738 9.713647 8.584937 8.349688 28 C 12.880816 12.162910 9.875587 8.845531 8.506687 29 C 11.952307 11.086734 8.876149 7.929055 7.529471 30 C 10.587398 9.782271 7.545843 6.557553 6.198243 31 C 14.279608 13.501050 11.237145 10.243269 9.869079 32 H 1.080357 3.137542 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071643 4.444641 34 H 5.138241 5.499733 4.171004 2.766480 2.224051 35 H 7.320239 6.898257 6.326542 5.359597 3.801154 36 H 5.938963 4.878414 2.758577 2.181299 2.210550 37 H 9.279487 9.328299 7.022084 5.721891 5.844137 38 H 11.212665 10.999964 8.625056 7.392718 7.329286 39 H 13.427759 13.012468 10.638086 9.481862 9.281467 40 H 12.381023 11.361390 9.251351 8.409314 7.941544 41 H 9.910307 8.963281 6.817160 5.928370 5.508946 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901898 3.166359 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639399 2.650408 22 C 3.088600 4.139925 4.662534 4.592853 3.875153 23 C 4.715961 5.577415 6.323503 6.625963 6.135023 24 C 4.820077 5.568047 6.007113 6.186779 5.769618 25 C 6.076268 6.649516 6.900629 7.103971 6.835684 26 C 7.117849 7.662502 8.026909 8.355869 8.122742 27 C 8.330980 8.774392 9.005082 9.331536 9.188245 28 C 8.636382 8.996455 9.002756 9.223588 9.150618 29 C 7.811371 8.161239 8.023379 8.114889 8.038923 30 C 6.503779 6.954285 6.912283 6.977299 6.801520 31 C 10.003397 10.292261 10.215352 10.439682 10.434611 32 H 5.542338 6.151421 6.820999 6.422981 5.614790 33 H 5.553289 6.154422 6.026911 4.910637 3.901628 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391684 4.383883 3.707712 2.727289 37 H 5.540315 6.346037 7.181661 7.589427 7.141487 38 H 7.142855 7.748225 8.297321 8.704377 8.420693 39 H 9.176926 9.611884 9.914219 10.307595 10.173935 40 H 8.327740 8.601395 8.286548 8.284576 8.272038 41 H 5.986687 6.428196 6.241152 6.155459 5.961884 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450116 6.306028 5.208856 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324842 9.051770 9.462699 10.891160 33 H 5.004228 6.456258 8.791101 8.601126 9.774763 34 H 2.957806 3.053307 4.256114 4.662598 6.006910 35 H 4.884526 5.290016 6.705998 6.302900 7.011569 36 H 1.085515 2.132786 4.487765 3.915235 4.949047 37 H 4.931284 3.482704 1.080099 2.213590 2.947506 38 H 6.302167 4.846377 2.716965 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143464 6.476920 6.202066 7.348241 43 H 3.088173 4.117982 6.093901 6.143295 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231736 13.614569 12.742859 11.368131 33 H 11.064290 12.184790 12.158877 11.007409 9.758420 34 H 6.903677 8.188285 8.664670 7.980543 6.655772 35 H 8.074106 8.937194 8.865986 7.918035 6.934090 36 H 6.279599 7.341875 7.314920 6.218869 4.926323 37 H 2.908176 4.245191 5.286797 5.319339 4.321027 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626674 9.738888 9.746282 8.644161 7.374215 43 H 8.543081 9.755000 9.981931 9.051264 7.732933 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061735 5.527231 6.130956 0.000000 35 H 9.992819 7.849665 7.017682 4.186072 0.000000 36 H 8.633567 6.862098 4.857735 3.968878 5.133718 37 H 6.629225 9.746044 9.767424 4.952514 7.506907 38 H 4.585855 11.765849 11.286059 6.767843 8.399004 39 H 2.674226 14.043825 13.169399 8.954162 9.822125 40 H 2.674246 13.218553 11.182823 8.615245 8.125910 41 H 4.599750 10.742157 8.866496 6.285919 6.313597 42 H 11.053990 5.194373 2.568139 4.800214 6.249703 43 H 11.343262 4.809712 3.514596 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235954 0.000000 39 H 8.346262 4.693897 2.458677 0.000000 40 H 6.533001 6.343166 4.959136 4.302032 0.000000 41 H 4.108984 4.797101 4.296791 4.958086 2.482185 42 H 2.485610 7.481132 8.871668 10.715907 8.898219 43 H 3.242775 6.967335 8.596871 10.638603 9.472917 41 42 43 41 H 0.000000 42 H 6.538602 0.000000 43 H 7.079606 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670052615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000077 0.000035 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000402 -0.000000041 -0.000001137 2 9 0.000000192 0.000002032 -0.000000074 3 9 0.000000530 0.000001101 0.000001106 4 8 -0.000000294 0.000000940 -0.000000834 5 1 -0.000000200 0.000001109 -0.000001029 6 7 0.000000291 0.000002149 0.000000206 7 7 0.000000025 0.000001709 -0.000000568 8 7 0.000000029 0.000001323 -0.000000122 9 7 -0.000000134 -0.000000813 -0.000000104 10 7 -0.000000212 -0.000003600 0.000000625 11 6 0.000000033 0.000002176 -0.000000508 12 6 0.000000511 0.000001682 0.000000562 13 6 0.000000084 0.000000621 0.000000053 14 6 -0.000000033 0.000000369 -0.000000321 15 6 0.000000349 0.000001062 0.000000157 16 6 0.000000186 0.000001263 -0.000000065 17 6 0.000000331 0.000001839 0.000000209 18 6 0.000000536 0.000001376 0.000000949 19 6 0.000000744 0.000001456 0.000001116 20 6 0.000000457 0.000001169 0.000000837 21 6 -0.000000147 0.000000035 0.000000111 22 6 -0.000000028 -0.000000180 -0.000000289 23 6 -0.000000484 -0.000000738 -0.000001074 24 6 -0.000000291 -0.000001001 -0.000000458 25 6 -0.000000250 -0.000001543 -0.000000167 26 6 -0.000000504 -0.000001837 -0.000000542 27 6 -0.000000434 -0.000002426 -0.000000427 28 6 -0.000000254 -0.000002655 0.000000180 29 6 -0.000000029 -0.000002302 0.000000676 30 6 -0.000000085 -0.000001772 0.000000418 31 6 -0.000000211 -0.000003009 0.000000694 32 1 0.000000039 0.000002707 -0.000000813 33 1 0.000000499 0.000001451 0.000000820 34 1 -0.000000096 0.000001264 -0.000000630 35 1 0.000000696 0.000001692 0.000001196 36 1 0.000000168 -0.000000168 0.000000453 37 1 -0.000000673 -0.000000825 -0.000001493 38 1 -0.000000696 -0.000001688 -0.000001074 39 1 -0.000000646 -0.000002626 -0.000000690 40 1 0.000000138 -0.000002443 0.000001183 41 1 0.000000083 -0.000001545 0.000000777 42 1 0.000000246 0.000000403 0.000000456 43 1 -0.000000064 0.000000284 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003600 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000054 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 99 DE= -3.68D-11 DEPred=-5.41D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00159 0.00210 0.00262 0.00679 Eigenvalues --- 0.01032 0.01222 0.01527 0.01566 0.01702 Eigenvalues --- 0.01809 0.01849 0.01940 0.02000 0.02080 Eigenvalues --- 0.02100 0.02123 0.02148 0.02168 0.02172 Eigenvalues --- 0.02185 0.02208 0.02220 0.02340 0.02370 Eigenvalues --- 0.02444 0.02518 0.02578 0.02602 0.02840 Eigenvalues --- 0.03228 0.03365 0.04137 0.05268 0.05532 Eigenvalues --- 0.05847 0.06007 0.06755 0.06826 0.07513 Eigenvalues --- 0.08333 0.08417 0.09125 0.10036 0.12487 Eigenvalues --- 0.13157 0.14365 0.15441 0.15691 0.15969 Eigenvalues --- 0.15994 0.16009 0.16023 0.16090 0.16221 Eigenvalues --- 0.16886 0.17008 0.18000 0.19648 0.20494 Eigenvalues --- 0.21936 0.22176 0.22719 0.22975 0.23868 Eigenvalues --- 0.23881 0.24100 0.24562 0.24828 0.25035 Eigenvalues --- 0.25186 0.25992 0.27218 0.28585 0.29626 Eigenvalues --- 0.30129 0.30488 0.31096 0.32466 0.32736 Eigenvalues --- 0.33346 0.33574 0.34405 0.34644 0.35021 Eigenvalues --- 0.35075 0.35263 0.35381 0.35389 0.35446 Eigenvalues --- 0.35502 0.35576 0.35675 0.35965 0.36046 Eigenvalues --- 0.36432 0.37521 0.39084 0.40007 0.42402 Eigenvalues --- 0.42851 0.43939 0.45811 0.45880 0.46720 Eigenvalues --- 0.47041 0.47693 0.48769 0.49687 0.50796 Eigenvalues --- 0.50946 0.51864 0.52295 0.52602 0.53806 Eigenvalues --- 0.55283 0.56663 0.57620 0.58658 0.61400 Eigenvalues --- 0.64753 0.68815 1.29894 Eigenvalue 1 is 5.67D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50761 0.50638 0.47919 0.47797 0.06059 D92 D83 D4 D99 D84 1 0.05937 0.05905 -0.04897 -0.04564 0.03179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.61868082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57018 0.42982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12856 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00001 -0.00001 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D20 -0.82765 0.00000 -0.00000 0.00001 0.00000 -0.82764 D21 -2.98107 0.00000 -0.00000 0.00001 0.00001 -2.98106 D22 1.22519 -0.00000 -0.00000 0.00001 0.00001 1.22520 D23 2.30569 0.00000 -0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 -0.00000 0.00001 0.00001 0.15228 D25 -1.92466 -0.00000 -0.00000 0.00001 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06959 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00001 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00001 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00001 0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00003 -0.00003 0.00001 -0.11252 D76 3.01609 0.00000 0.00003 -0.00003 0.00000 3.01609 D77 1.20739 0.00000 0.00003 -0.00002 0.00001 1.20740 D78 -1.94717 0.00000 0.00003 -0.00002 0.00000 -1.94717 D79 -2.72965 0.00000 0.00003 -0.00002 0.00001 -2.72965 D80 0.39897 0.00000 0.00003 -0.00002 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00001 0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00001 0.00001 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00001 0.00000 -0.00083 D85 -3.11812 -0.00000 -0.00001 0.00006 0.00005 -3.11807 D86 0.02447 0.00000 -0.00001 0.00006 0.00005 0.02452 D87 0.02605 0.00000 -0.00001 0.00006 0.00005 0.02610 D88 -3.11454 0.00000 -0.00000 0.00006 0.00005 -3.11449 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00001 0.00001 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00001 0.00001 -3.13831 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00001 -0.00000 3.13906 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.313796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662861 5.297847 7.303296 2 9 0 -1.115646 7.886368 3.839864 3 9 0 3.871882 9.625126 3.880101 4 8 0 3.127794 5.625979 4.908667 5 1 0 3.270919 5.387739 3.971054 6 7 0 5.252024 7.466609 0.949483 7 7 0 4.356794 6.058993 2.460671 8 7 0 4.951652 7.099773 3.082304 9 7 0 2.052682 7.546139 8.478879 10 7 0 -0.381791 9.414915 15.449804 11 6 0 4.559824 6.325045 1.182951 12 6 0 5.477020 7.928117 2.168052 13 6 0 4.940473 7.187594 4.534568 14 6 0 3.542872 6.931890 5.064724 15 6 0 2.414149 8.001713 4.925908 16 6 0 1.062401 7.494050 4.595305 17 6 0 0.109803 8.335903 4.151104 18 6 0 0.327150 9.769143 4.247154 19 6 0 1.611782 10.168319 4.193305 20 6 0 2.643317 9.340760 4.360053 21 6 0 3.073882 7.582654 6.296117 22 6 0 2.299753 6.919808 7.366342 23 6 0 1.022796 5.519428 8.877779 24 6 0 1.327070 6.766038 9.352727 25 6 0 0.954271 7.320379 10.668122 26 6 0 0.241104 6.558324 11.603432 27 6 0 -0.105446 7.092074 12.834231 28 6 0 0.262354 8.406721 13.145969 29 6 0 0.975596 9.178410 12.222392 30 6 0 1.316610 8.633868 10.993347 31 6 0 -0.094549 8.965120 14.422060 32 1 0 4.195718 5.673661 0.401736 33 1 0 5.998587 8.836152 2.433843 34 1 0 0.841141 6.442088 4.726851 35 1 0 -0.509922 10.399801 4.541520 36 1 0 3.695277 8.382454 6.686668 37 1 0 0.469823 4.725184 9.357374 38 1 0 -0.047505 5.538293 11.374977 39 1 0 -0.657134 6.498845 13.554606 40 1 0 1.257367 10.195633 12.470201 41 1 0 1.868403 9.222183 10.270140 42 1 0 5.320275 8.165758 4.818334 43 1 0 5.591567 6.411106 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826296 4.925290 4.195807 0.000000 5 H 3.701050 5.049981 4.280757 0.977937 0.000000 6 N 7.612921 7.005549 3.892622 4.855451 4.168497 7 N 5.593535 5.932037 3.868749 2.773198 1.977616 8 N 5.646226 6.164798 2.860033 2.972227 2.558477 9 N 2.566861 5.628012 5.364740 4.193960 5.144247 10 N 9.353953 11.733103 12.328664 11.738347 12.701265 11 C 6.848807 6.458163 4.317223 4.052205 3.211438 12 C 6.916420 6.801466 2.896104 4.281317 3.817226 13 C 4.688256 6.135754 2.740762 2.421652 2.518817 14 C 3.348991 4.910509 2.960591 1.379148 1.911668 15 C 3.677948 3.694895 2.419539 2.480665 2.911814 16 C 3.537949 2.338481 3.598081 2.802451 3.115090 17 C 4.645223 1.341893 3.986073 4.126240 4.326285 18 C 5.578228 2.406737 3.566595 5.044504 5.285708 19 C 5.778941 3.573665 2.345466 4.841786 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262764 2.399271 3.203497 22 C 1.743664 5.003522 4.684465 2.898243 3.849465 23 C 1.713995 5.962880 7.067591 4.494021 5.398829 24 C 2.543326 6.132997 6.678330 4.928693 5.885632 25 C 3.989334 7.157514 7.739609 6.384866 7.345249 26 C 4.701209 7.992338 9.068499 7.349975 8.294772 27 C 6.077615 9.085706 10.119879 8.684345 9.636416 28 C 6.764861 9.421955 10.018458 9.154038 10.116560 29 C 6.303063 8.735527 8.842050 8.410844 9.366017 30 C 4.986522 7.592559 7.623010 7.025035 7.979303 31 C 8.198425 10.685936 11.282778 10.584801 11.547621 32 H 7.361259 6.702789 5.274274 4.631971 3.698247 33 H 7.418201 7.313775 2.690170 4.967034 4.657762 34 H 2.936424 2.588765 4.475948 2.434722 2.754397 35 H 6.195025 2.678911 4.498645 6.013081 6.304043 36 H 3.745096 5.612074 3.074450 3.328886 4.064844 37 H 2.443465 6.553603 8.098393 5.259966 6.107174 38 H 4.422866 7.964441 9.393453 7.204400 8.114966 39 H 6.775223 9.824036 11.130214 9.478388 10.416748 40 H 7.130894 9.243734 8.997277 9.030894 9.970243 41 H 4.923903 7.213695 6.708867 6.577549 7.506564 42 H 5.270354 6.515868 2.260061 3.356429 3.554593 43 H 4.715474 6.955889 3.797528 2.586102 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142173 0.000000 10 N 15.677853 14.227929 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592504 13 C 3.609396 2.432174 1.454960 4.901580 12.346248 14 C 4.488021 2.864526 2.437794 3.775503 11.376215 15 C 4.914450 3.691263 3.263632 3.600251 10.980292 16 C 5.553891 4.179602 4.191766 4.008182 11.117355 17 C 6.119517 5.106742 5.110172 4.809173 11.360746 18 C 6.358512 5.761490 5.465202 5.081998 11.230648 19 C 5.574314 5.236761 4.669586 5.043448 11.456471 20 C 4.685059 4.160967 3.461658 4.531472 11.495188 21 C 5.774449 4.321811 3.753370 2.410111 9.954338 22 C 7.084558 5.388694 5.041621 1.300413 8.874604 23 C 9.194333 7.251617 7.177809 2.308104 7.767831 24 C 9.301105 7.561717 7.250323 1.377926 6.863753 25 C 10.627512 8.973879 8.577433 2.459728 5.388564 26 C 11.808511 10.038840 9.751516 3.744386 4.831427 27 C 13.041856 11.339735 10.985190 4.881884 3.509013 28 C 13.211165 11.681261 11.179221 5.072238 2.595965 29 C 12.177707 10.791406 10.181894 4.223542 3.509220 30 C 10.850308 9.416967 8.840339 2.836813 4.832661 31 C 14.571949 13.089494 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167712 33 H 2.153213 3.226270 2.128752 7.333264 14.507220 34 H 5.896952 4.200256 4.475867 4.094444 11.194417 35 H 7.396375 6.845251 6.545860 5.496646 10.953405 36 H 6.014775 4.867764 4.026809 2.570906 9.720134 37 H 10.053730 8.028207 8.068580 3.351863 7.735407 38 H 11.853030 9.956597 9.808069 4.102392 5.634196 39 H 13.955065 12.182296 11.894903 5.848327 3.488703 40 H 12.495271 11.265386 10.552948 4.856233 3.489182 41 H 10.070033 8.785537 8.104076 2.460020 5.650614 42 H 3.932108 3.305348 2.070268 4.945774 12.128566 43 H 4.146496 2.796511 2.086467 5.128391 12.452110 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628700 4.122180 2.682956 1.561347 0.000000 16 C 5.024211 5.056563 3.890636 2.586332 1.481298 17 C 5.714557 5.736358 4.980064 3.819936 2.453979 18 C 6.258329 5.850915 5.294314 4.365695 2.817815 19 C 5.702976 4.905122 4.481224 3.868197 2.423774 20 C 4.781371 3.851013 3.153333 2.666161 1.471651 21 C 5.471203 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797182 8.378070 6.037305 4.829519 4.722855 25 C 10.196037 9.647580 7.316278 6.184646 5.963932 26 C 11.282384 10.877387 8.511692 7.334571 7.169018 27 C 12.573998 12.067737 9.713642 8.584936 8.349694 28 C 12.880816 12.162913 9.875591 8.845532 8.506683 29 C 11.952306 11.086740 8.876161 7.929058 7.529457 30 C 10.587397 9.782277 7.545855 6.557556 6.198228 31 C 14.279607 13.501054 11.237150 10.243270 9.869074 32 H 1.080357 3.137542 4.463961 4.873685 5.390913 33 H 3.152845 1.080373 2.872350 4.071645 4.444646 34 H 5.138242 5.499737 4.171004 2.766480 2.224052 35 H 7.320242 6.898264 6.326542 5.359597 3.801154 36 H 5.938963 4.878414 2.758576 2.181299 2.210550 37 H 9.279486 9.328299 7.022083 5.721890 5.844137 38 H 11.212664 10.999959 8.625040 7.392713 7.329302 39 H 13.427759 13.012466 10.638077 9.481860 9.281477 40 H 12.381021 11.361399 9.251370 8.409319 7.941523 41 H 9.910306 8.963290 6.817181 5.928376 5.508920 42 H 4.145180 2.665528 1.087004 2.177682 2.912739 43 H 3.901899 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639398 2.650409 22 C 3.088599 4.139923 4.662533 4.592852 3.875154 23 C 4.715961 5.577414 6.323503 6.625963 6.135024 24 C 4.820074 5.568042 6.007109 6.186777 5.769618 25 C 6.076262 6.649507 6.900620 7.103967 6.835682 26 C 7.117862 7.662521 8.026929 8.355885 8.122753 27 C 8.330988 8.774403 9.005095 9.331547 9.188253 28 C 8.636371 8.996437 9.002738 9.223577 9.150613 29 C 7.811342 8.161195 8.023333 8.114856 8.038907 30 C 6.503749 6.954240 6.912236 6.977266 6.801503 31 C 10.003384 10.292240 10.215332 10.439669 10.434606 32 H 5.542338 6.151422 6.820999 6.422980 5.614788 33 H 5.553296 6.154431 6.026921 4.910646 3.901635 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383882 3.707712 2.727290 37 H 5.540313 6.346035 7.181659 7.589427 7.141487 38 H 7.142887 7.748271 8.297368 8.704412 8.420715 39 H 9.176945 9.611911 9.914249 10.307617 10.173950 40 H 8.327699 8.601330 8.286478 8.284526 8.272011 41 H 5.986639 6.428123 6.241073 6.155401 5.961852 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208855 4.267803 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124161 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622711 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462698 10.891159 33 H 5.004230 6.456260 8.791102 8.601128 9.774766 34 H 2.957806 3.053306 4.256114 4.662595 6.006904 35 H 4.884524 5.290014 6.705998 6.302894 7.011559 36 H 1.085515 2.132786 4.487765 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302165 4.846376 2.716964 2.736112 2.163107 39 H 8.232909 6.871318 5.064991 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730823 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476919 6.202065 7.348243 43 H 3.088173 4.117981 6.093899 6.143295 7.421965 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231737 13.614567 12.742855 11.368127 33 H 11.064289 12.184790 12.158882 11.007419 9.758429 34 H 6.903689 8.188292 8.664659 7.980517 6.655745 35 H 8.074131 8.937210 8.865964 7.917976 6.934033 36 H 6.279596 7.341874 7.314924 6.218878 4.926332 37 H 2.908176 4.245190 5.286795 5.319337 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626667 9.738884 9.746288 8.644175 7.374229 43 H 8.543068 9.754991 9.981938 9.051286 7.732954 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061723 5.527232 6.130961 0.000000 35 H 9.992793 7.849666 7.017691 4.186073 0.000000 36 H 8.633572 6.862097 4.857737 3.968878 5.133717 37 H 6.629224 9.746044 9.767425 4.952513 7.506905 38 H 4.585856 11.765852 11.286053 6.767873 8.399061 39 H 2.674226 14.043828 13.169396 8.954178 9.822161 40 H 2.674246 13.218547 11.182837 8.615208 8.125822 41 H 4.599750 10.742151 8.866510 6.285876 6.313502 42 H 11.053997 5.194373 2.568138 4.800213 6.249701 43 H 11.343271 4.809714 3.514592 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639119 2.235954 0.000000 39 H 8.346258 4.693896 2.458677 0.000000 40 H 6.533014 6.343164 4.959136 4.302033 0.000000 41 H 4.109000 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871651 10.715898 8.898241 43 H 3.242773 6.967335 8.596842 10.638585 9.472950 41 42 43 41 H 0.000000 42 H 6.538627 0.000000 43 H 7.079644 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672433750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000031 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2869 901. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000493 -0.000000090 -0.000001120 2 9 0.000000347 0.000002125 -0.000000057 3 9 0.000000767 0.000001189 0.000001021 4 8 -0.000000264 0.000000820 -0.000000866 5 1 -0.000000208 0.000001134 -0.000001043 6 7 0.000000373 0.000002228 0.000000332 7 7 -0.000000024 0.000001633 -0.000000660 8 7 0.000000111 0.000001453 0.000000080 9 7 -0.000000062 -0.000000844 -0.000000108 10 7 -0.000000170 -0.000003590 0.000000686 11 6 0.000000022 0.000002119 -0.000000509 12 6 0.000000471 0.000001684 0.000000286 13 6 0.000000157 0.000000595 -0.000000035 14 6 -0.000000119 0.000000634 -0.000000252 15 6 0.000000276 0.000000752 0.000000192 16 6 0.000000215 0.000001297 -0.000000056 17 6 0.000000135 0.000001658 0.000000158 18 6 0.000000656 0.000001568 0.000000987 19 6 0.000000613 0.000001405 0.000001082 20 6 0.000000269 0.000001164 0.000000947 21 6 -0.000000012 0.000000108 0.000000027 22 6 -0.000000092 -0.000000127 -0.000000243 23 6 -0.000000456 -0.000000741 -0.000001111 24 6 -0.000000352 -0.000001015 -0.000000410 25 6 -0.000000273 -0.000001633 -0.000000228 26 6 -0.000000521 -0.000001799 -0.000000515 27 6 -0.000000434 -0.000002487 -0.000000486 28 6 -0.000000254 -0.000002515 0.000000306 29 6 0.000000003 -0.000002361 0.000000624 30 6 -0.000000070 -0.000001641 0.000000500 31 6 -0.000000237 -0.000003105 0.000000531 32 1 0.000000048 0.000002691 -0.000000801 33 1 0.000000488 0.000001411 0.000000832 34 1 -0.000000081 0.000001310 -0.000000617 35 1 0.000000681 0.000001635 0.000001179 36 1 0.000000168 -0.000000170 0.000000493 37 1 -0.000000665 -0.000000830 -0.000001497 38 1 -0.000000720 -0.000001668 -0.000001064 39 1 -0.000000652 -0.000002616 -0.000000677 40 1 0.000000148 -0.000002447 0.000001196 41 1 0.000000072 -0.000001563 0.000000782 42 1 0.000000244 0.000000367 0.000000474 43 1 -0.000000104 0.000000264 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 100 DE= -2.82D-11 DEPred=-4.31D-12 R= 6.54D+00 Trust test= 6.54D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00110 0.00202 0.00285 0.00697 Eigenvalues --- 0.01119 0.01197 0.01531 0.01561 0.01674 Eigenvalues --- 0.01811 0.01855 0.01939 0.02003 0.02078 Eigenvalues --- 0.02100 0.02126 0.02148 0.02168 0.02185 Eigenvalues --- 0.02206 0.02219 0.02221 0.02334 0.02376 Eigenvalues --- 0.02443 0.02516 0.02579 0.02592 0.02814 Eigenvalues --- 0.03219 0.03383 0.04134 0.05266 0.05543 Eigenvalues --- 0.05840 0.06005 0.06776 0.06835 0.07553 Eigenvalues --- 0.08280 0.08529 0.09109 0.09980 0.12517 Eigenvalues --- 0.13205 0.14358 0.15540 0.15714 0.15978 Eigenvalues --- 0.15986 0.16012 0.16024 0.16089 0.16232 Eigenvalues --- 0.16849 0.17006 0.17951 0.19467 0.20317 Eigenvalues --- 0.21977 0.22240 0.22734 0.22989 0.23877 Eigenvalues --- 0.23937 0.24083 0.24604 0.24821 0.25008 Eigenvalues --- 0.25074 0.26003 0.27026 0.28586 0.29489 Eigenvalues --- 0.30019 0.30505 0.31163 0.32531 0.32591 Eigenvalues --- 0.33288 0.33544 0.34393 0.34648 0.35020 Eigenvalues --- 0.35069 0.35269 0.35387 0.35392 0.35444 Eigenvalues --- 0.35488 0.35577 0.35680 0.35964 0.36049 Eigenvalues --- 0.36410 0.37477 0.38714 0.40117 0.42396 Eigenvalues --- 0.42854 0.43800 0.45773 0.45875 0.46638 Eigenvalues --- 0.47063 0.47709 0.48873 0.49498 0.50804 Eigenvalues --- 0.51496 0.51841 0.52450 0.52702 0.53877 Eigenvalues --- 0.55330 0.56619 0.57755 0.58678 0.61367 Eigenvalues --- 0.64768 0.68895 1.29867 Eigenvalue 1 is 4.45D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50795 0.50526 0.47878 0.47609 0.06166 D90 D92 D4 D99 D84 1 0.06142 0.05874 -0.05127 -0.04509 0.03367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.70014652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.23830 0.58134 0.18036 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00000 -0.00000 1.22520 D23 2.30569 0.00000 -0.00001 0.00000 -0.00000 2.30569 D24 0.15228 0.00000 -0.00001 0.00001 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00001 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00000 0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 0.00001 0.00000 0.00001 -0.11251 D76 3.01609 0.00000 0.00001 0.00000 0.00001 3.01610 D77 1.20740 -0.00000 0.00001 0.00000 0.00001 1.20741 D78 -1.94717 -0.00000 0.00001 0.00000 0.00001 -1.94716 D79 -2.72965 -0.00000 0.00001 0.00000 0.00001 -2.72964 D80 0.39897 0.00000 0.00001 0.00000 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00001 0.00000 -0.00001 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11807 -0.00000 -0.00004 -0.00000 -0.00004 -3.11812 D86 0.02452 -0.00000 -0.00004 -0.00000 -0.00004 0.02448 D87 0.02610 -0.00000 -0.00004 -0.00000 -0.00004 0.02606 D88 -3.11449 -0.00000 -0.00004 0.00000 -0.00004 -3.11453 D89 -3.13902 0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00001 0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00001 -0.00000 -0.00001 -3.13832 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.472662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662892 5.297838 7.303306 2 9 0 -1.115649 7.886356 3.839886 3 9 0 3.871875 9.625129 3.880098 4 8 0 3.127802 5.625980 4.908667 5 1 0 3.270927 5.387739 3.971054 6 7 0 5.252009 7.466612 0.949475 7 7 0 4.356793 6.058994 2.460668 8 7 0 4.951648 7.099778 3.082297 9 7 0 2.052690 7.546138 8.478880 10 7 0 -0.381816 9.414924 15.449791 11 6 0 4.559816 6.325045 1.182947 12 6 0 5.477008 7.928123 2.168041 13 6 0 4.940476 7.187600 4.534561 14 6 0 3.542877 6.931892 5.064723 15 6 0 2.414151 8.001712 4.925911 16 6 0 1.062403 7.494044 4.595315 17 6 0 0.109800 8.335894 4.151120 18 6 0 0.327143 9.769135 4.247168 19 6 0 1.611773 10.168315 4.193311 20 6 0 2.643312 9.340760 4.360056 21 6 0 3.073891 7.582654 6.296118 22 6 0 2.299768 6.919805 7.366345 23 6 0 1.022823 5.519419 8.877787 24 6 0 1.327083 6.766034 9.352729 25 6 0 0.954276 7.320378 10.668121 26 6 0 0.241069 6.558338 11.603414 27 6 0 -0.105488 7.092091 12.834210 28 6 0 0.262344 8.406726 13.145962 29 6 0 0.975623 9.178399 12.222402 30 6 0 1.316644 8.633855 10.993360 31 6 0 -0.094567 8.965127 14.422050 32 1 0 4.195711 5.673658 0.401735 33 1 0 5.998571 8.836162 2.433828 34 1 0 0.841147 6.442082 4.726864 35 1 0 -0.509928 10.399791 4.541540 36 1 0 3.695285 8.382456 6.686667 37 1 0 0.469861 4.725170 9.357386 38 1 0 -0.047568 5.538317 11.374947 39 1 0 -0.657206 6.498874 13.554571 40 1 0 1.257418 10.195614 12.470222 41 1 0 1.868466 9.222159 10.270166 42 1 0 5.320276 8.165766 4.818325 43 1 0 5.591573 6.411114 4.944977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139649 0.000000 3 F 5.943350 5.282078 0.000000 4 O 2.826293 4.925289 4.195807 0.000000 5 H 3.701048 5.049985 4.280758 0.977937 0.000000 6 N 7.612917 7.005551 3.892623 4.855449 4.168494 7 N 5.593532 5.932042 3.868752 2.773196 1.977613 8 N 5.646222 6.164799 2.860034 2.972226 2.558474 9 N 2.566861 5.628000 5.364740 4.193960 5.144248 10 N 9.353954 11.733069 12.328661 11.738348 12.701266 11 C 6.848804 6.458167 4.317226 4.052202 3.211435 12 C 6.916417 6.801466 2.896104 4.281315 3.817224 13 C 4.688252 6.135755 2.740762 2.421652 2.518816 14 C 3.348989 4.910509 2.960591 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537955 2.338481 3.598082 2.802451 3.115093 17 C 4.645230 1.341893 3.986074 4.126240 4.326288 18 C 5.578235 2.406737 3.566595 5.044503 5.285711 19 C 5.778947 3.573665 2.345466 4.841785 5.065185 20 C 5.095995 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003520 4.684466 2.898242 3.849465 23 C 1.713995 5.962877 7.067592 4.494019 5.398828 24 C 2.543326 6.132985 6.678330 4.928692 5.885632 25 C 3.989335 7.157494 7.739608 6.384867 7.345249 26 C 4.701210 7.992289 9.068494 7.349977 8.294773 27 C 6.077616 9.085656 10.119873 8.684347 9.636417 28 C 6.764862 9.421926 10.018456 9.154039 10.116560 29 C 6.303063 8.735523 8.842052 8.410843 9.366017 30 C 4.986522 7.592561 7.623013 7.025034 7.979303 31 C 8.198426 10.685904 11.282775 10.584801 11.547622 32 H 7.361256 6.702796 5.274278 4.631969 3.698245 33 H 7.418198 7.313772 2.690168 4.967033 4.657760 34 H 2.936428 2.588766 4.475948 2.434722 2.754401 35 H 6.195032 2.678911 4.498645 6.013080 6.304045 36 H 3.745095 5.612073 3.074451 3.328886 4.064845 37 H 2.443464 6.553605 8.098394 5.259963 6.107171 38 H 4.422869 7.964372 9.393446 7.204404 8.114969 39 H 6.775225 9.823970 11.130206 9.478391 10.416749 40 H 7.130894 9.243744 8.997281 9.030892 9.970242 41 H 4.923903 7.213724 6.708875 6.577546 7.506563 42 H 5.270350 6.515868 2.260061 3.356429 3.554592 43 H 4.715467 6.955890 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613574 6.142174 0.000000 10 N 15.677853 14.227930 13.666040 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190170 14.592507 13 C 3.609396 2.432173 1.454960 4.901583 12.346255 14 C 4.488020 2.864526 2.437793 3.775503 11.376217 15 C 4.914450 3.691264 3.263632 3.600248 10.980284 16 C 5.553891 4.179604 4.191766 4.008173 11.117337 17 C 6.119518 5.106746 5.110172 4.809162 11.360721 18 C 6.358514 5.761493 5.465203 5.081989 11.230621 19 C 5.574315 5.236764 4.669586 5.043442 11.456454 20 C 4.685060 4.160970 3.461659 4.531469 11.495179 21 C 5.774448 4.321811 3.753370 2.410111 9.954339 22 C 7.084557 5.388693 5.041620 1.300413 8.874605 23 C 9.194330 7.251614 7.177807 2.308104 7.767832 24 C 9.301104 7.561716 7.250323 1.377926 6.863754 25 C 10.627511 8.973879 8.577435 2.459728 5.388565 26 C 11.808510 10.038841 9.751521 3.744387 4.831427 27 C 13.041855 11.339736 10.985195 4.881884 3.509013 28 C 13.211164 11.681261 11.179224 5.072239 2.595965 29 C 12.177708 10.791406 10.181894 4.223542 3.509220 30 C 10.850308 9.416966 8.840338 2.836812 4.832661 31 C 14.571949 13.089494 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167709 33 H 2.153213 3.226270 2.128753 7.333266 14.507225 34 H 5.896952 4.200258 4.475867 4.094435 11.194400 35 H 7.396377 6.845255 6.545861 5.496634 10.953371 36 H 6.014776 4.867765 4.026810 2.570909 9.720138 37 H 10.053726 8.028203 8.068577 3.351863 7.735409 38 H 11.853029 9.956599 9.808077 4.102394 5.634195 39 H 13.955063 12.182297 11.894909 5.848328 3.488703 40 H 12.495272 11.265386 10.552946 4.856232 3.489183 41 H 10.070035 8.785536 8.104072 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128575 43 H 4.146495 2.796509 2.086466 5.128396 12.452123 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622720 1.516490 0.000000 15 C 4.628701 4.122178 2.682956 1.561347 0.000000 16 C 5.024213 5.056562 3.890636 2.586332 1.481298 17 C 5.714561 5.736358 4.980064 3.819936 2.453979 18 C 6.258333 5.850915 5.294314 4.365695 2.817815 19 C 5.702979 4.905121 4.481224 3.868197 2.423774 20 C 4.781374 3.851013 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610293 6.175267 3.881244 2.615900 2.671951 23 C 8.507051 8.406087 6.082306 4.783849 4.869794 24 C 8.797180 8.378071 6.037307 4.829519 4.722852 25 C 10.196036 9.647581 7.316283 6.184647 5.963927 26 C 11.282382 10.877391 8.511703 7.334573 7.169007 27 C 12.573995 12.067741 9.713653 8.584938 8.349681 28 C 12.880815 12.162916 9.875597 8.845533 8.506676 29 C 11.952306 11.086741 8.876161 7.929057 7.529457 30 C 10.587397 9.782277 7.545853 6.557555 6.198230 31 C 14.279606 13.501057 11.237157 10.243271 9.869066 32 H 1.080357 3.137543 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872351 4.071644 4.444643 34 H 5.138244 5.499736 4.171004 2.766480 2.224052 35 H 7.320246 6.898263 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279482 9.328296 7.022080 5.721888 5.844138 38 H 11.212662 10.999965 8.625057 7.392718 7.329286 39 H 13.427756 13.012471 10.638091 9.481863 9.281461 40 H 12.381022 11.361399 9.251367 8.409317 7.941527 41 H 9.910307 8.963288 6.817173 5.928374 5.508931 42 H 4.145181 2.665528 1.087004 2.177683 2.912739 43 H 3.901898 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639398 2.650409 22 C 3.088597 4.139921 4.662531 4.592852 3.875154 23 C 4.715960 5.577413 6.323503 6.625965 6.135025 24 C 4.820067 5.568032 6.007100 6.186773 5.769615 25 C 6.076251 6.649491 6.900605 7.103958 6.835677 26 C 7.117836 7.662482 8.026891 8.355860 8.122739 27 C 8.330962 8.774364 9.005056 9.331521 9.188238 28 C 8.636356 8.996415 9.002715 9.223563 9.150605 29 C 7.811340 8.161192 8.023331 8.114857 8.038908 30 C 6.503752 6.954244 6.912241 6.977272 6.801507 31 C 10.003368 10.292216 10.215306 10.439652 10.434597 32 H 5.542341 6.151427 6.821005 6.422984 5.614792 33 H 5.553293 6.154428 6.026918 4.910642 3.901632 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707712 2.727290 37 H 5.540315 6.346037 7.181662 7.589431 7.141490 38 H 7.142850 7.748218 8.297316 8.704377 8.420695 39 H 9.176910 9.611860 9.914197 10.307582 10.173930 40 H 8.327704 8.601340 8.286489 8.284537 8.272018 41 H 5.986656 6.428149 6.241103 6.155426 5.961867 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324840 9.051766 9.462696 10.891156 33 H 5.004230 6.456260 8.791101 8.601129 9.774769 34 H 2.957804 3.053302 4.256110 4.662586 6.006891 35 H 4.884522 5.290011 6.705997 6.302884 7.011539 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901477 4.635259 3.406823 41 H 4.464761 3.730822 4.045259 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202069 7.348249 43 H 3.088173 4.117981 6.093898 6.143299 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912156 13.231731 13.614564 12.742855 11.368128 33 H 11.064295 12.184797 12.158887 11.007420 9.758430 34 H 6.903662 8.188265 8.664643 7.980514 6.655745 35 H 8.074084 8.937161 8.865935 7.917973 6.934038 36 H 6.279603 7.341880 7.314927 6.218878 4.926331 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626680 9.738897 9.746295 8.644177 7.374228 43 H 8.543088 9.755011 9.981948 9.051285 7.732951 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061706 5.527235 6.130959 0.000000 35 H 9.992761 7.849672 7.017688 4.186072 0.000000 36 H 8.633576 6.862098 4.857737 3.968876 5.133714 37 H 6.629226 9.746039 9.767423 4.952512 7.506909 38 H 4.585855 11.765845 11.286061 6.767836 8.398997 39 H 2.674227 14.043820 13.169404 8.954144 9.822097 40 H 2.674246 13.218549 11.182837 8.615211 8.125836 41 H 4.599750 10.742154 8.866508 6.285889 6.313536 42 H 11.054005 5.194374 2.568139 4.800213 6.249700 43 H 11.343283 4.809712 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639130 2.235955 0.000000 39 H 8.346267 4.693897 2.458676 0.000000 40 H 6.533012 6.343166 4.959136 4.302033 0.000000 41 H 4.108995 4.797101 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871670 10.715914 8.898237 43 H 3.242774 6.967331 8.596871 10.638611 9.472943 41 42 43 41 H 0.000000 42 H 6.538619 0.000000 43 H 7.079628 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674899324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000039 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2497 1750. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 -0.000000112 -0.000001128 2 9 0.000000256 0.000002090 -0.000000081 3 9 0.000000495 0.000001114 0.000001110 4 8 -0.000000176 0.000000684 -0.000000968 5 1 -0.000000253 0.000001232 -0.000000884 6 7 0.000000435 0.000002300 0.000000178 7 7 -0.000000094 0.000001605 -0.000000632 8 7 0.000000233 0.000001398 -0.000000015 9 7 -0.000000036 -0.000000716 -0.000000018 10 7 -0.000000180 -0.000003518 0.000000816 11 6 0.000000158 0.000002292 -0.000000423 12 6 0.000000300 0.000001578 0.000000190 13 6 0.000000070 0.000000613 -0.000000007 14 6 -0.000000085 0.000000620 -0.000000191 15 6 0.000000159 0.000000961 0.000000226 16 6 0.000000144 0.000001332 -0.000000086 17 6 0.000000283 0.000001520 0.000000233 18 6 0.000000567 0.000001710 0.000000905 19 6 0.000000783 0.000001408 0.000001166 20 6 0.000000519 0.000001055 0.000000848 21 6 0.000000115 0.000000160 0.000000016 22 6 -0.000000215 -0.000000251 -0.000000295 23 6 -0.000000514 -0.000000712 -0.000001077 24 6 -0.000000339 -0.000001001 -0.000000412 25 6 -0.000000291 -0.000001543 -0.000000226 26 6 -0.000000479 -0.000001892 -0.000000624 27 6 -0.000000399 -0.000002150 -0.000000223 28 6 -0.000000267 -0.000002539 0.000000411 29 6 -0.000000159 -0.000002360 0.000000811 30 6 -0.000000086 -0.000001739 0.000000470 31 6 -0.000000140 -0.000003354 0.000000080 32 1 0.000000056 0.000002700 -0.000000752 33 1 0.000000507 0.000001344 0.000000853 34 1 -0.000000070 0.000001315 -0.000000629 35 1 0.000000643 0.000001623 0.000001163 36 1 0.000000166 -0.000000199 0.000000490 37 1 -0.000000721 -0.000000845 -0.000001457 38 1 -0.000000627 -0.000001727 -0.000001109 39 1 -0.000000557 -0.000002631 -0.000000711 40 1 0.000000110 -0.000002488 0.000001135 41 1 0.000000063 -0.000001519 0.000000710 42 1 0.000000232 0.000000381 0.000000476 43 1 -0.000000097 0.000000263 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000066 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 101 DE= 2.77D-11 DEPred=-8.47D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00008 0.00111 0.00132 0.00254 0.00650 Eigenvalues --- 0.01044 0.01182 0.01547 0.01574 0.01729 Eigenvalues --- 0.01805 0.01846 0.01940 0.02030 0.02076 Eigenvalues --- 0.02099 0.02127 0.02147 0.02167 0.02186 Eigenvalues --- 0.02193 0.02209 0.02222 0.02330 0.02373 Eigenvalues --- 0.02452 0.02515 0.02581 0.02621 0.02831 Eigenvalues --- 0.03199 0.03398 0.04139 0.05338 0.05520 Eigenvalues --- 0.05847 0.05992 0.06743 0.06796 0.07517 Eigenvalues --- 0.08264 0.08569 0.09203 0.09906 0.12211 Eigenvalues --- 0.13094 0.14901 0.15501 0.15660 0.15957 Eigenvalues --- 0.15984 0.16006 0.16022 0.16093 0.16270 Eigenvalues --- 0.16850 0.17069 0.17951 0.19396 0.20413 Eigenvalues --- 0.21988 0.22308 0.22764 0.22964 0.23854 Eigenvalues --- 0.24052 0.24088 0.24505 0.24826 0.24971 Eigenvalues --- 0.25404 0.26003 0.27098 0.28537 0.29652 Eigenvalues --- 0.30029 0.30784 0.31136 0.32464 0.32611 Eigenvalues --- 0.33447 0.33608 0.34370 0.34699 0.35014 Eigenvalues --- 0.35071 0.35265 0.35376 0.35394 0.35445 Eigenvalues --- 0.35492 0.35573 0.35682 0.35962 0.36047 Eigenvalues --- 0.36562 0.37529 0.38416 0.40134 0.42400 Eigenvalues --- 0.42860 0.43648 0.45824 0.45899 0.46658 Eigenvalues --- 0.47102 0.47727 0.48754 0.49594 0.50833 Eigenvalues --- 0.51637 0.51826 0.52589 0.52923 0.53953 Eigenvalues --- 0.55293 0.56748 0.58001 0.58660 0.61696 Eigenvalues --- 0.64763 0.69179 1.29941 Eigenvalue 1 is 8.26D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49250 0.48899 0.45967 0.45616 -0.08873 D24 D23 D79 D75 D77 1 -0.08724 -0.08295 -0.07780 -0.07242 -0.07125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.85956988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18741 0.81259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 0.00000 0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15228 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11251 0.00000 -0.00001 -0.00001 -0.00001 -0.11253 D76 3.01610 -0.00000 -0.00001 -0.00001 -0.00001 3.01609 D77 1.20741 0.00000 -0.00001 -0.00000 -0.00001 1.20740 D78 -1.94716 -0.00000 -0.00001 -0.00000 -0.00001 -1.94717 D79 -2.72964 0.00000 -0.00001 -0.00000 -0.00001 -2.72965 D80 0.39898 -0.00000 -0.00001 -0.00000 -0.00001 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11812 0.00000 0.00004 -0.00000 0.00003 -3.11808 D86 0.02448 0.00000 0.00003 -0.00000 0.00003 0.02451 D87 0.02606 0.00000 0.00004 -0.00000 0.00003 0.02610 D88 -3.11453 0.00000 0.00003 -0.00000 0.00003 -3.11450 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000022 0.000004 NO Predicted change in Energy=-3.428153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662858 5.297849 7.303295 2 9 0 -1.115646 7.886361 3.839854 3 9 0 3.871881 9.625129 3.880104 4 8 0 3.127793 5.625981 4.908667 5 1 0 3.270922 5.387740 3.971055 6 7 0 5.252027 7.466607 0.949485 7 7 0 4.356798 6.058992 2.460674 8 7 0 4.951652 7.099776 3.082305 9 7 0 2.052681 7.546140 8.478880 10 7 0 -0.381782 9.414911 15.449810 11 6 0 4.559830 6.325042 1.182954 12 6 0 5.477019 7.928119 2.168053 13 6 0 4.940472 7.187598 4.534569 14 6 0 3.542870 6.931893 5.064724 15 6 0 2.414146 8.001714 4.925907 16 6 0 1.062399 7.494048 4.595302 17 6 0 0.109801 8.335898 4.151096 18 6 0 0.327145 9.769139 4.247142 19 6 0 1.611777 10.168318 4.193295 20 6 0 2.643313 9.340762 4.360050 21 6 0 3.073878 7.582657 6.296116 22 6 0 2.299751 6.919810 7.366342 23 6 0 1.022795 5.519429 8.877779 24 6 0 1.327069 6.766039 9.352727 25 6 0 0.954272 7.320379 10.668124 26 6 0 0.241096 6.558327 11.603430 27 6 0 -0.105452 7.092076 12.834230 28 6 0 0.262359 8.406720 13.145972 29 6 0 0.975608 9.178405 12.222399 30 6 0 1.316619 8.633864 10.993353 31 6 0 -0.094542 8.965117 14.422065 32 1 0 4.195728 5.673655 0.401740 33 1 0 5.998583 8.836156 2.433843 34 1 0 0.841141 6.442087 4.726852 35 1 0 -0.509928 10.399796 4.541504 36 1 0 3.695272 8.382458 6.686667 37 1 0 0.469822 4.725185 9.357374 38 1 0 -0.047522 5.538299 11.374971 39 1 0 -0.657146 6.498850 13.554602 40 1 0 1.257386 10.195625 12.470212 41 1 0 1.868418 9.222176 10.270149 42 1 0 5.320272 8.165762 4.818335 43 1 0 5.591565 6.411110 4.944989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943346 5.282079 0.000000 4 O 2.826296 4.925287 4.195807 0.000000 5 H 3.701050 5.049980 4.280758 0.977937 0.000000 6 N 7.612920 7.005547 3.892628 4.855450 4.168495 7 N 5.593535 5.932036 3.868754 2.773197 1.977614 8 N 5.646225 6.164795 2.860035 2.972226 2.558475 9 N 2.566861 5.628020 5.364738 4.193960 5.144248 10 N 9.353954 11.733120 12.328663 11.738348 12.701266 11 C 6.848806 6.458162 4.317230 4.052204 3.211437 12 C 6.916419 6.801462 2.896107 4.281316 3.817225 13 C 4.688256 6.135753 2.740761 2.421652 2.518816 14 C 3.348991 4.910507 2.960590 1.379148 1.911669 15 C 3.677947 3.694895 2.419539 2.480665 2.911816 16 C 3.537947 2.338481 3.598083 2.802450 3.115091 17 C 4.645222 1.341892 3.986075 4.126238 4.326284 18 C 5.578228 2.406737 3.566596 5.044502 5.285707 19 C 5.778942 3.573665 2.345466 4.841785 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865961 3.262762 2.399271 3.203498 22 C 1.743664 5.003526 4.684463 2.898243 3.849466 23 C 1.713995 5.962884 7.067589 4.494021 5.398829 24 C 2.543326 6.133005 6.678328 4.928693 5.885632 25 C 3.989335 7.157525 7.739608 6.384867 7.345250 26 C 4.701210 7.992343 9.068497 7.349976 8.294774 27 C 6.077616 9.085714 10.119877 8.684346 9.636418 28 C 6.764861 9.421970 10.018457 9.154039 10.116561 29 C 6.303063 8.735547 8.842049 8.410844 9.366017 30 C 4.986522 7.592577 7.623010 7.025035 7.979304 31 C 8.198426 10.685951 11.282777 10.584801 11.547622 32 H 7.361259 6.702790 5.274282 4.631971 3.698246 33 H 7.418200 7.313770 2.690170 4.967033 4.657761 34 H 2.936420 2.588765 4.475949 2.434721 2.754399 35 H 6.195026 2.678911 4.498645 6.013080 6.304042 36 H 3.745096 5.612076 3.074446 3.328886 4.064844 37 H 2.443465 6.553608 8.098391 5.259966 6.107174 38 H 4.422868 7.964439 9.393451 7.204402 8.114968 39 H 6.775224 9.824039 11.130212 9.478389 10.416749 40 H 7.130894 9.243758 8.997277 9.030893 9.970243 41 H 4.923903 7.213719 6.708867 6.577548 7.506564 42 H 5.270353 6.515868 2.260059 3.356429 3.554593 43 H 4.715474 6.955887 3.797527 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142173 0.000000 10 N 15.677854 14.227930 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901579 12.346246 14 C 4.488021 2.864527 2.437793 3.775503 11.376215 15 C 4.914452 3.691265 3.263632 3.600253 10.980295 16 C 5.553892 4.179603 4.191765 4.008185 11.117361 17 C 6.119515 5.106741 5.110169 4.809181 11.360760 18 C 6.358511 5.761489 5.465199 5.082008 11.230664 19 C 5.574313 5.236761 4.669584 5.043456 11.456484 20 C 4.685061 4.160970 3.461658 4.531475 11.495193 21 C 5.774449 4.321811 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767832 24 C 9.301106 7.561717 7.250322 1.377926 6.863753 25 C 10.627513 8.973879 8.577433 2.459728 5.388565 26 C 11.808512 10.038841 9.751516 3.744387 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681261 11.179220 5.072239 2.595965 29 C 12.177709 10.791406 10.181892 4.223542 3.509220 30 C 10.850309 9.416967 8.840337 2.836813 4.832661 31 C 14.571950 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128753 7.333264 14.507220 34 H 5.896954 4.200258 4.475867 4.094445 11.194421 35 H 7.396373 6.845250 6.545857 5.496658 10.953427 36 H 6.014776 4.867764 4.026809 2.570906 9.720134 37 H 10.053730 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956598 9.808071 4.102393 5.634196 39 H 13.955066 12.182297 11.894903 5.848328 3.488703 40 H 12.495273 11.265386 10.552946 4.856233 3.489182 41 H 10.070035 8.785537 8.104073 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128563 43 H 4.146494 2.796509 2.086466 5.128389 12.452106 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561348 0.000000 16 C 5.024213 5.056562 3.890636 2.586331 1.481298 17 C 5.714557 5.736355 4.980063 3.819936 2.453980 18 C 6.258328 5.850912 5.294313 4.365695 2.817815 19 C 5.702976 4.905119 4.481224 3.868198 2.423775 20 C 4.781375 3.851013 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082306 4.783849 4.869794 24 C 8.797183 8.378070 6.037304 4.829518 4.722856 25 C 10.196038 9.647580 7.316277 6.184646 5.963934 26 C 11.282385 10.877388 8.511693 7.334571 7.169019 27 C 12.573999 12.067738 9.713642 8.584937 8.349695 28 C 12.880817 12.162914 9.875589 8.845532 8.506686 29 C 11.952308 11.086740 8.876158 7.929057 7.529461 30 C 10.587399 9.782277 7.545852 6.557556 6.198232 31 C 14.279609 13.501054 11.237148 10.243270 9.869077 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071644 4.444645 34 H 5.138245 5.499737 4.171004 2.766479 2.224051 35 H 7.320241 6.898260 6.326541 5.359597 3.801154 36 H 5.938963 4.878414 2.758576 2.181299 2.210549 37 H 9.279486 9.328298 7.022082 5.721890 5.844138 38 H 11.212666 10.999961 8.625043 7.392715 7.329301 39 H 13.427760 13.012467 10.638078 9.481861 9.281478 40 H 12.381024 11.361398 9.251366 8.409318 7.941529 41 H 9.910308 8.963289 6.817177 5.928375 5.508927 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064916 3.639401 2.650409 22 C 3.088600 4.139927 4.662537 4.592857 3.875155 23 C 4.715962 5.577418 6.323508 6.625968 6.135025 24 C 4.820077 5.568049 6.007117 6.186785 5.769620 25 C 6.076267 6.649516 6.900632 7.103976 6.835686 26 C 7.117863 7.662525 8.026936 8.355891 8.122755 27 C 8.330990 8.774409 9.005104 9.331554 9.188255 28 C 8.636376 8.996449 9.002753 9.223589 9.150618 29 C 7.811350 8.161211 8.023353 8.114872 8.038913 30 C 6.503758 6.954256 6.912255 6.977282 6.801509 31 C 10.003390 10.292253 10.215347 10.439681 10.434610 32 H 5.542342 6.151424 6.821000 6.422982 5.614792 33 H 5.553293 6.154427 6.026916 4.910641 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391685 4.383885 3.707716 2.727290 37 H 5.540314 6.346038 7.181664 7.589431 7.141488 38 H 7.142884 7.748270 8.297369 8.704414 8.420714 39 H 9.176945 9.611914 9.914254 10.307623 10.173951 40 H 8.327709 8.601351 8.286502 8.284546 8.272019 41 H 5.986650 6.428144 6.241098 6.155421 5.961861 42 H 4.316297 5.255774 5.275262 4.260733 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051770 9.462700 10.891161 33 H 5.004230 6.456260 8.791101 8.601127 9.774766 34 H 2.957804 3.053305 4.256112 4.662596 6.006905 35 H 4.884527 5.290019 6.706005 6.302906 7.011573 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143462 6.476918 6.202065 7.348242 43 H 3.088173 4.117981 6.093898 6.143293 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231739 13.614570 12.742858 11.368130 33 H 11.064289 12.184791 12.158882 11.007418 9.758428 34 H 6.903687 8.188291 8.664662 7.980523 6.655750 35 H 8.074139 8.937221 8.865983 7.918002 6.934057 36 H 6.279598 7.341875 7.314924 6.218877 4.926331 37 H 2.908177 4.245191 5.286796 5.319337 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626667 9.738884 9.746286 8.644172 7.374225 43 H 8.543069 9.754991 9.981935 9.051280 7.732949 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448430 4.169070 0.000000 34 H 10.061726 5.527236 6.130960 0.000000 35 H 9.992814 7.849667 7.017686 4.186072 0.000000 36 H 8.633571 6.862098 4.857736 3.968877 5.133720 37 H 6.629225 9.746043 9.767424 4.952511 7.506912 38 H 4.585855 11.765853 11.286055 6.767869 8.399062 39 H 2.674226 14.043829 13.169397 8.954176 9.822168 40 H 2.674246 13.218551 11.182835 8.615215 8.125853 41 H 4.599750 10.742154 8.866508 6.285884 6.313532 42 H 11.053995 5.194374 2.568139 4.800213 6.249702 43 H 11.343268 4.809711 3.514594 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639122 2.235956 0.000000 39 H 8.346260 4.693897 2.458677 0.000000 40 H 6.533012 6.343164 4.959136 4.302033 0.000000 41 H 4.108998 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871654 10.715899 8.898236 43 H 3.242774 6.967333 8.596846 10.638587 9.472942 41 42 43 41 H 0.000000 42 H 6.538622 0.000000 43 H 7.079636 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669478993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000037 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1986 1907. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000481 -0.000000106 -0.000001071 2 9 0.000000289 0.000002082 -0.000000049 3 9 0.000000606 0.000001113 0.000001054 4 8 -0.000000253 0.000000746 -0.000000894 5 1 -0.000000233 0.000001192 -0.000000949 6 7 0.000000349 0.000002255 0.000000021 7 7 0.000000042 0.000001771 -0.000000581 8 7 0.000000118 0.000001197 -0.000000056 9 7 -0.000000117 -0.000000688 -0.000000069 10 7 -0.000000207 -0.000003551 0.000000717 11 6 0.000000118 0.000002241 -0.000000388 12 6 0.000000335 0.000001601 0.000000429 13 6 0.000000068 0.000000593 -0.000000047 14 6 0.000000032 0.000000670 -0.000000206 15 6 0.000000249 0.000000831 0.000000246 16 6 0.000000070 0.000001328 -0.000000156 17 6 0.000000284 0.000001743 0.000000206 18 6 0.000000640 0.000001652 0.000000921 19 6 0.000000582 0.000001318 0.000001226 20 6 0.000000447 0.000001163 0.000000853 21 6 0.000000079 0.000000136 0.000000041 22 6 -0.000000154 -0.000000236 -0.000000296 23 6 -0.000000521 -0.000000710 -0.000001049 24 6 -0.000000305 -0.000001049 -0.000000440 25 6 -0.000000286 -0.000001571 -0.000000235 26 6 -0.000000508 -0.000001867 -0.000000587 27 6 -0.000000487 -0.000002399 -0.000000405 28 6 -0.000000231 -0.000002544 0.000000301 29 6 -0.000000033 -0.000002295 0.000000697 30 6 -0.000000034 -0.000001740 0.000000463 31 6 -0.000000192 -0.000003177 0.000000465 32 1 0.000000042 0.000002705 -0.000000785 33 1 0.000000539 0.000001419 0.000000838 34 1 -0.000000081 0.000001246 -0.000000624 35 1 0.000000697 0.000001600 0.000001158 36 1 0.000000154 -0.000000189 0.000000475 37 1 -0.000000680 -0.000000864 -0.000001492 38 1 -0.000000680 -0.000001685 -0.000001102 39 1 -0.000000631 -0.000002611 -0.000000701 40 1 0.000000144 -0.000002471 0.000001170 41 1 0.000000101 -0.000001536 0.000000762 42 1 0.000000246 0.000000391 0.000000480 43 1 -0.000000116 0.000000297 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 102 DE= -2.73D-11 DEPred=-3.43D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00080 0.00204 0.00303 0.00650 Eigenvalues --- 0.00985 0.01229 0.01517 0.01563 0.01692 Eigenvalues --- 0.01802 0.01835 0.01950 0.01985 0.02076 Eigenvalues --- 0.02099 0.02126 0.02148 0.02168 0.02185 Eigenvalues --- 0.02204 0.02214 0.02223 0.02335 0.02382 Eigenvalues --- 0.02428 0.02517 0.02576 0.02621 0.02811 Eigenvalues --- 0.03210 0.03386 0.04142 0.05281 0.05563 Eigenvalues --- 0.05840 0.05981 0.06662 0.06799 0.07505 Eigenvalues --- 0.08246 0.08319 0.09180 0.09880 0.12425 Eigenvalues --- 0.13193 0.14185 0.15438 0.15531 0.15983 Eigenvalues --- 0.15992 0.16008 0.16021 0.16107 0.16166 Eigenvalues --- 0.16868 0.17021 0.18051 0.19459 0.20450 Eigenvalues --- 0.21811 0.22192 0.22759 0.22925 0.23792 Eigenvalues --- 0.23976 0.24134 0.24494 0.24823 0.24959 Eigenvalues --- 0.25340 0.25942 0.26946 0.28500 0.29480 Eigenvalues --- 0.30012 0.30873 0.31123 0.32539 0.32611 Eigenvalues --- 0.33481 0.33710 0.34392 0.34673 0.35013 Eigenvalues --- 0.35073 0.35269 0.35376 0.35397 0.35445 Eigenvalues --- 0.35487 0.35577 0.35686 0.35964 0.36051 Eigenvalues --- 0.36578 0.37478 0.38471 0.40164 0.42399 Eigenvalues --- 0.42838 0.43259 0.45865 0.45955 0.46648 Eigenvalues --- 0.47126 0.47642 0.48811 0.49522 0.50160 Eigenvalues --- 0.51564 0.51767 0.52519 0.53273 0.53725 Eigenvalues --- 0.55223 0.56499 0.57242 0.58719 0.61394 Eigenvalues --- 0.64779 0.68861 1.30013 Eigenvalue 1 is 4.64D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50771 0.50536 0.47933 0.47698 0.06196 D90 D92 D4 D99 D84 1 0.06112 0.05878 -0.05148 -0.04519 0.03472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.19460069D-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: 0.82073 0.17927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00000 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01609 0.00000 0.00000 0.00001 0.00001 3.01610 D77 1.20740 -0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94717 0.00000 0.00000 0.00001 0.00001 -1.94716 D79 -2.72965 -0.00000 0.00000 0.00001 0.00001 -2.72964 D80 0.39897 0.00000 0.00000 0.00001 0.00001 0.39898 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11808 -0.00000 -0.00001 -0.00000 -0.00001 -3.11809 D86 0.02451 -0.00000 -0.00001 -0.00000 -0.00001 0.02450 D87 0.02610 -0.00000 -0.00001 -0.00000 -0.00001 0.02609 D88 -3.11450 -0.00000 -0.00001 0.00000 -0.00001 -3.11450 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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=-2.492593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662882 5.297839 7.303302 2 9 0 -1.115648 7.886371 3.839885 3 9 0 3.871882 9.625128 3.880102 4 8 0 3.127796 5.625979 4.908663 5 1 0 3.270922 5.387739 3.971050 6 7 0 5.252014 7.466609 0.949476 7 7 0 4.356792 6.058992 2.460667 8 7 0 4.951649 7.099774 3.082297 9 7 0 2.052688 7.546136 8.478879 10 7 0 -0.381811 9.414924 15.449792 11 6 0 4.559818 6.325043 1.182946 12 6 0 5.477011 7.928119 2.168043 13 6 0 4.940475 7.187594 4.534561 14 6 0 3.542875 6.931890 5.064722 15 6 0 2.414152 8.001713 4.925912 16 6 0 1.062402 7.494051 4.595315 17 6 0 0.109802 8.335904 4.151120 18 6 0 0.327150 9.769144 4.247172 19 6 0 1.611782 10.168320 4.193316 20 6 0 2.643318 9.340762 4.360058 21 6 0 3.073890 7.582651 6.296118 22 6 0 2.299764 6.919804 7.366344 23 6 0 1.022814 5.519420 8.877784 24 6 0 1.327079 6.766034 9.352728 25 6 0 0.954273 7.320377 10.668121 26 6 0 0.241093 6.558327 11.603425 27 6 0 -0.105463 7.092081 12.834222 28 6 0 0.262345 8.406725 13.145962 29 6 0 0.975598 9.178408 12.222390 30 6 0 1.316617 8.633864 10.993348 31 6 0 -0.094564 8.965126 14.422050 32 1 0 4.195713 5.673657 0.401733 33 1 0 5.998577 8.836156 2.433832 34 1 0 0.841143 6.442089 4.726862 35 1 0 -0.509920 10.399802 4.541544 36 1 0 3.695287 8.382451 6.686669 37 1 0 0.469846 4.725173 9.357380 38 1 0 -0.047523 5.538299 11.374968 39 1 0 -0.657160 6.498856 13.554593 40 1 0 1.257374 10.195630 12.470201 41 1 0 1.868419 9.222175 10.270145 42 1 0 5.320278 8.165758 4.818327 43 1 0 5.591569 6.411106 4.944978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943350 5.282078 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049986 4.280758 0.977937 0.000000 6 N 7.612919 7.005555 3.892626 4.855449 4.168494 7 N 5.593534 5.932046 3.868755 2.773196 1.977613 8 N 5.646224 6.164800 2.860035 2.972226 2.558474 9 N 2.566861 5.627999 5.364739 4.193961 5.144248 10 N 9.353954 11.733069 12.328658 11.738349 12.701267 11 C 6.848806 6.458173 4.317229 4.052203 3.211435 12 C 6.916418 6.801467 2.896106 4.281315 3.817223 13 C 4.688253 6.135755 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537954 2.338481 3.598082 2.802451 3.115094 17 C 4.645229 1.341892 3.986075 4.126240 4.326289 18 C 5.578233 2.406737 3.566595 5.044503 5.285711 19 C 5.778946 3.573664 2.345466 4.841786 5.065185 20 C 5.095995 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865959 3.262765 2.399272 3.203498 22 C 1.743664 5.003519 4.684465 2.898243 3.849466 23 C 1.713995 5.962876 7.067592 4.494021 5.398829 24 C 2.543326 6.132985 6.678329 4.928694 5.885633 25 C 3.989335 7.157494 7.739607 6.384868 7.345250 26 C 4.701210 7.992309 9.068496 7.349978 8.294775 27 C 6.077617 9.085673 10.119875 8.684348 9.636419 28 C 6.764862 9.421926 10.018454 9.154040 10.116561 29 C 6.303063 8.735505 8.842046 8.410845 9.366017 30 C 4.986522 7.592541 7.623008 7.025036 7.979304 31 C 8.198426 10.685903 11.282773 10.584802 11.547623 32 H 7.361259 6.702802 5.274281 4.631969 3.698245 33 H 7.418199 7.313773 2.690168 4.967032 4.657759 34 H 2.936428 2.588766 4.475948 2.434722 2.754401 35 H 6.195030 2.678911 4.498645 6.013080 6.304045 36 H 3.745095 5.612073 3.074451 3.328887 4.064845 37 H 2.443464 6.553603 8.098394 5.259965 6.107174 38 H 4.422869 7.964409 9.393452 7.204404 8.114971 39 H 6.775225 9.823998 11.130210 9.478391 10.416750 40 H 7.130894 9.243714 8.997273 9.030894 9.970243 41 H 4.923903 7.213686 6.708866 6.577548 7.506564 42 H 5.270351 6.515869 2.260062 3.356429 3.554592 43 H 4.715468 6.955890 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142175 0.000000 10 N 15.677853 14.227931 13.666040 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592507 13 C 3.609396 2.432173 1.454960 4.901582 12.346254 14 C 4.488021 2.864527 2.437794 3.775503 11.376216 15 C 4.914452 3.691267 3.263632 3.600248 10.980284 16 C 5.553894 4.179608 4.191767 4.008173 11.117337 17 C 6.119522 5.106749 5.110174 4.809162 11.360720 18 C 6.358518 5.761497 5.465204 5.081987 11.230619 19 C 5.574319 5.236768 4.669587 5.043442 11.456452 20 C 4.685063 4.160973 3.461660 4.531469 11.495177 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388695 5.041621 1.300413 8.874604 23 C 9.194332 7.251616 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250324 1.377926 6.863754 25 C 10.627512 8.973880 8.577435 2.459728 5.388565 26 C 11.808512 10.038842 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985193 4.881884 3.509013 28 C 13.211165 11.681262 11.179224 5.072238 2.595965 29 C 12.177708 10.791407 10.181895 4.223542 3.509220 30 C 10.850309 9.416967 8.840340 2.836812 4.832660 31 C 14.571949 13.089495 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167711 33 H 2.153213 3.226270 2.128752 7.333266 14.507223 34 H 5.896954 4.200261 4.475868 4.094435 11.194400 35 H 7.396381 6.845259 6.545862 5.496633 10.953368 36 H 6.014777 4.867766 4.026810 2.570908 9.720137 37 H 10.053729 8.028205 8.068578 3.351863 7.735409 38 H 11.853032 9.956600 9.808074 4.102393 5.634195 39 H 13.955066 12.182298 11.894907 5.848328 3.488703 40 H 12.495272 11.265387 10.552949 4.856232 3.489182 41 H 10.070034 8.785538 8.104076 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945777 12.128572 43 H 4.146495 2.796508 2.086466 5.128395 12.452121 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024217 5.056564 3.890637 2.586332 1.481298 17 C 5.714566 5.736359 4.980065 3.819936 2.453980 18 C 6.258338 5.850916 5.294314 4.365694 2.817815 19 C 5.702984 4.905123 4.481225 3.868198 2.423775 20 C 4.781378 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881245 2.615900 2.671951 23 C 8.507053 8.406089 6.082307 4.783850 4.869794 24 C 8.797182 8.378072 6.037307 4.829519 4.722852 25 C 10.196037 9.647582 7.316282 6.184647 5.963927 26 C 11.282385 10.877390 8.511699 7.334573 7.169012 27 C 12.573998 12.067740 9.713649 8.584938 8.349686 28 C 12.880816 12.162916 9.875596 8.845533 8.506676 29 C 11.952307 11.086742 8.876165 7.929058 7.529451 30 C 10.587398 9.782278 7.545858 6.557556 6.198224 31 C 14.279607 13.501057 11.237156 10.243271 9.869066 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071644 4.444643 34 H 5.138247 5.499737 4.171004 2.766479 2.224051 35 H 7.320251 6.898265 6.326541 5.359596 3.801153 36 H 5.938965 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999964 8.625049 7.392717 7.329296 39 H 13.427759 13.012470 10.638085 9.481862 9.281469 40 H 12.381022 11.361400 9.251372 8.409318 7.941518 41 H 9.910307 8.963290 6.817181 5.928375 5.508918 42 H 4.145181 2.665529 1.087004 2.177683 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639398 2.650409 22 C 3.088596 4.139920 4.662529 4.592852 3.875154 23 C 4.715959 5.577412 6.323502 6.625964 6.135025 24 C 4.820067 5.568032 6.007099 6.186772 5.769615 25 C 6.076251 6.649491 6.900604 7.103957 6.835677 26 C 7.117847 7.662498 8.026906 8.355870 8.122745 27 C 8.330971 8.774377 9.005068 9.331530 9.188243 28 C 8.636355 8.996414 9.002714 9.223561 9.150604 29 C 7.811330 8.161177 8.023313 8.114844 8.038899 30 C 6.503740 6.954227 6.912221 6.977257 6.801497 31 C 10.003368 10.292215 10.215304 10.439650 10.434595 32 H 5.542346 6.151434 6.821012 6.422990 5.614796 33 H 5.553294 6.154429 6.026918 4.910643 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707713 2.727290 37 H 5.540313 6.346035 7.181660 7.589429 7.141489 38 H 7.142871 7.748247 8.297344 8.704397 8.420707 39 H 9.176926 9.611882 9.914219 10.307598 10.173939 40 H 8.327688 8.601314 8.286460 8.284515 8.272004 41 H 5.986633 6.428116 6.241065 6.155397 5.961850 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019858 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891159 33 H 5.004230 6.456260 8.791102 8.601129 9.774768 34 H 2.957804 3.053302 4.256110 4.662586 6.006892 35 H 4.884522 5.290009 6.705995 6.302882 7.011538 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716967 2.736114 2.163107 39 H 8.232910 6.871319 5.064993 4.654488 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202069 7.348248 43 H 3.088172 4.117981 6.093898 6.143299 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912161 13.231736 13.614567 12.742855 11.368128 33 H 11.064293 12.184794 12.158885 11.007421 9.758431 34 H 6.903673 8.188275 8.664644 7.980505 6.655735 35 H 8.074101 8.937176 8.865932 7.917952 6.934014 36 H 6.279600 7.341877 7.314926 6.218879 4.926334 37 H 2.908178 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626674 9.738892 9.746294 8.644180 7.374232 43 H 8.543079 9.755003 9.981947 9.051292 7.732959 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061707 5.527239 6.130959 0.000000 35 H 9.992758 7.849679 7.017689 4.186072 0.000000 36 H 8.633574 6.862099 4.857738 3.968876 5.133714 37 H 6.629226 9.746042 9.767424 4.952511 7.506905 38 H 4.585855 11.765852 11.286058 6.767857 8.399030 39 H 2.674226 14.043826 13.169401 8.954159 9.822123 40 H 2.674246 13.218548 11.182838 8.615197 8.125799 41 H 4.599749 10.742152 8.866510 6.285870 6.313491 42 H 11.054003 5.194374 2.568140 4.800213 6.249701 43 H 11.343282 4.809711 3.514595 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235957 0.000000 39 H 8.346263 4.693899 2.458676 0.000000 40 H 6.533015 6.343165 4.959135 4.302032 0.000000 41 H 4.109000 4.797100 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871661 10.715907 8.898243 43 H 3.242773 6.967332 8.596856 10.638599 9.472954 41 42 43 41 H 0.000000 42 H 6.538628 0.000000 43 H 7.079644 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276415 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673387103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2818 106. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000438 -0.000000059 -0.000001188 2 9 0.000000126 0.000002007 -0.000000114 3 9 0.000000490 0.000001081 0.000001126 4 8 -0.000000250 0.000000790 -0.000000814 5 1 -0.000000225 0.000001177 -0.000000989 6 7 0.000000357 0.000002173 0.000000173 7 7 -0.000000072 0.000001656 -0.000000548 8 7 0.000000153 0.000001303 -0.000000130 9 7 -0.000000068 -0.000000758 0.000000061 10 7 -0.000000153 -0.000003612 0.000000686 11 6 0.000000186 0.000002336 -0.000000511 12 6 0.000000361 0.000001645 0.000000406 13 6 0.000000009 0.000000612 0.000000052 14 6 0.000000073 0.000000570 -0.000000266 15 6 0.000000073 0.000000985 0.000000258 16 6 0.000000151 0.000001275 -0.000000076 17 6 0.000000507 0.000001728 0.000000276 18 6 0.000000484 0.000001572 0.000000846 19 6 0.000000717 0.000001392 0.000001171 20 6 0.000000645 0.000001105 0.000000851 21 6 -0.000000044 0.000000091 0.000000069 22 6 -0.000000172 -0.000000272 -0.000000343 23 6 -0.000000580 -0.000000668 -0.000001018 24 6 -0.000000261 -0.000000937 -0.000000456 25 6 -0.000000300 -0.000001509 -0.000000183 26 6 -0.000000457 -0.000001859 -0.000000684 27 6 -0.000000476 -0.000002414 -0.000000371 28 6 -0.000000219 -0.000002684 0.000000193 29 6 -0.000000001 -0.000002244 0.000000642 30 6 -0.000000085 -0.000001886 0.000000374 31 6 -0.000000275 -0.000003005 0.000000687 32 1 0.000000063 0.000002696 -0.000000769 33 1 0.000000507 0.000001383 0.000000820 34 1 -0.000000084 0.000001319 -0.000000631 35 1 0.000000672 0.000001665 0.000001152 36 1 0.000000164 -0.000000177 0.000000448 37 1 -0.000000716 -0.000000841 -0.000001452 38 1 -0.000000659 -0.000001712 -0.000001127 39 1 -0.000000621 -0.000002623 -0.000000680 40 1 0.000000151 -0.000002455 0.000001190 41 1 0.000000099 -0.000001526 0.000000752 42 1 0.000000237 0.000000409 0.000000457 43 1 -0.000000067 0.000000274 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003612 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 103 DE= -9.09D-13 DEPred=-2.49D-12 R= 3.65D-01 Trust test= 3.65D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00100 0.00117 0.00283 0.00762 Eigenvalues --- 0.01027 0.01161 0.01537 0.01568 0.01734 Eigenvalues --- 0.01806 0.01842 0.01969 0.02017 0.02074 Eigenvalues --- 0.02094 0.02123 0.02147 0.02167 0.02182 Eigenvalues --- 0.02188 0.02208 0.02219 0.02330 0.02383 Eigenvalues --- 0.02464 0.02517 0.02580 0.02633 0.02847 Eigenvalues --- 0.03205 0.03400 0.04191 0.05310 0.05527 Eigenvalues --- 0.05836 0.05976 0.06638 0.06796 0.07529 Eigenvalues --- 0.08378 0.08479 0.09205 0.09867 0.12157 Eigenvalues --- 0.13109 0.14804 0.15536 0.15679 0.15978 Eigenvalues --- 0.15999 0.16014 0.16026 0.16111 0.16263 Eigenvalues --- 0.16904 0.17081 0.17953 0.19540 0.20384 Eigenvalues --- 0.21974 0.22217 0.22734 0.22995 0.23908 Eigenvalues --- 0.24028 0.24145 0.24537 0.24845 0.24965 Eigenvalues --- 0.25511 0.25941 0.27064 0.28564 0.29548 Eigenvalues --- 0.29760 0.30824 0.31311 0.32602 0.32667 Eigenvalues --- 0.33501 0.33712 0.34357 0.34673 0.35013 Eigenvalues --- 0.35091 0.35267 0.35380 0.35399 0.35448 Eigenvalues --- 0.35515 0.35581 0.35684 0.35964 0.36054 Eigenvalues --- 0.36711 0.37636 0.38567 0.40095 0.42402 Eigenvalues --- 0.42868 0.44129 0.45711 0.45880 0.46683 Eigenvalues --- 0.47065 0.47702 0.49127 0.49514 0.50252 Eigenvalues --- 0.51689 0.51870 0.52472 0.53007 0.53989 Eigenvalues --- 0.55281 0.56515 0.57623 0.58692 0.61398 Eigenvalues --- 0.64816 0.69081 1.30109 Eigenvalue 1 is 4.14D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50821 0.50581 0.47860 0.47621 0.06170 D83 D92 D4 D99 D84 1 0.05981 0.05932 -0.04948 -0.04552 0.03140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.31010256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68817 0.31183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10665 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15237 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12837 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00001 -0.00001 -0.00851 D4 3.13788 0.00000 -0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00038 D20 -0.82765 -0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98107 -0.00000 0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 0.00000 0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 -0.00000 0.00000 -0.00002 -0.00001 0.15226 D25 -1.92465 0.00000 0.00000 -0.00002 -0.00001 -1.92467 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 -0.00000 0.00000 0.00000 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 -0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 -0.00000 -0.00000 -0.00001 -0.00001 -0.03986 D40 -2.55996 -0.00000 0.00000 -0.00001 -0.00001 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00002 2.45051 D42 -0.06958 0.00000 0.00000 -0.00001 -0.00001 -0.06959 D43 0.07448 0.00000 0.00000 0.00002 0.00002 0.07450 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00002 0.00002 -2.39751 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00002 0.00002 -2.86867 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87683 D51 2.30128 0.00000 0.00000 0.00002 0.00002 2.30130 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00002 3.06510 D55 -2.48636 0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22669 -0.00000 -0.00000 -0.00002 -0.00002 1.22667 D58 -2.05115 -0.00000 -0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00001 -0.00001 0.50653 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26981 0.00000 0.00000 0.00001 0.00001 -0.26980 D72 2.65755 0.00000 0.00000 0.00001 0.00001 2.65756 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 -0.00010 -0.00010 -0.11261 D76 3.01610 -0.00000 -0.00000 -0.00009 -0.00010 3.01601 D77 1.20741 -0.00000 -0.00000 -0.00009 -0.00009 1.20732 D78 -1.94716 -0.00000 -0.00000 -0.00009 -0.00009 -1.94725 D79 -2.72964 -0.00000 -0.00000 -0.00008 -0.00009 -2.72972 D80 0.39898 -0.00000 -0.00000 -0.00008 -0.00008 0.39890 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D83 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11809 0.00000 0.00000 -0.00002 -0.00002 -3.11811 D86 0.02450 0.00000 0.00000 -0.00003 -0.00003 0.02448 D87 0.02609 0.00000 0.00000 -0.00003 -0.00003 0.02606 D88 -3.11450 -0.00000 0.00000 -0.00004 -0.00004 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00427 -0.00000 0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-5.852163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662724 5.297913 7.303255 2 9 0 -1.115640 7.886267 3.839664 3 9 0 3.871847 9.625148 3.880108 4 8 0 3.127794 5.625998 4.908694 5 1 0 3.270958 5.387740 3.971092 6 7 0 5.252094 7.466602 0.949539 7 7 0 4.356869 6.058984 2.460728 8 7 0 4.951677 7.099795 3.082358 9 7 0 2.052635 7.546168 8.478880 10 7 0 -0.381583 9.414836 15.449923 11 6 0 4.559924 6.325019 1.183009 12 6 0 5.477041 7.928139 2.168104 13 6 0 4.940456 7.187639 4.534619 14 6 0 3.542843 6.931920 5.064739 15 6 0 2.414101 8.001717 4.925867 16 6 0 1.062379 7.494017 4.595217 17 6 0 0.109783 8.335838 4.150951 18 6 0 0.327092 9.769084 4.246976 19 6 0 1.611717 10.168293 4.193182 20 6 0 2.643262 9.340760 4.359999 21 6 0 3.073802 7.582697 6.296104 22 6 0 2.299669 6.919852 7.366326 23 6 0 1.022685 5.519483 8.877750 24 6 0 1.327010 6.766072 9.352721 25 6 0 0.954260 7.320391 10.668140 26 6 0 0.241045 6.558353 11.603427 27 6 0 -0.105451 7.092081 12.834251 28 6 0 0.262453 8.406687 13.146037 29 6 0 0.975741 9.178359 12.222482 30 6 0 1.316699 8.633840 10.993412 31 6 0 -0.094390 8.965061 14.422156 32 1 0 4.195861 5.673609 0.401796 33 1 0 5.998572 8.836197 2.433893 34 1 0 0.841136 6.442054 4.726776 35 1 0 -0.510011 10.399729 4.541282 36 1 0 3.695168 8.382519 6.686658 37 1 0 0.469696 4.725247 9.357339 38 1 0 -0.047645 5.538353 11.374933 39 1 0 -0.657174 6.498865 13.554609 40 1 0 1.257592 10.195551 12.470330 41 1 0 1.868529 9.222141 10.270221 42 1 0 5.320232 8.165814 4.818381 43 1 0 5.591550 6.411169 4.945069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139586 0.000000 3 F 5.943326 5.282080 0.000000 4 O 2.826303 4.925280 4.195808 0.000000 5 H 3.701053 5.049966 4.280768 0.977937 0.000000 6 N 7.612916 7.005496 3.892639 4.855449 4.168495 7 N 5.593542 5.932013 3.868774 2.773200 1.977617 8 N 5.646234 6.164770 2.860044 2.972227 2.558476 9 N 2.566861 5.628140 5.364737 4.193954 5.144247 10 N 9.353953 11.733434 12.328687 11.738335 12.701264 11 C 6.848805 6.458122 4.317250 4.052204 3.211438 12 C 6.916421 6.801420 2.896109 4.281314 3.817224 13 C 4.688276 6.135743 2.740759 2.421652 2.518814 14 C 3.348996 4.910505 2.960587 1.379147 1.911669 15 C 3.677920 3.694894 2.419538 2.480664 2.911817 16 C 3.537902 2.338480 3.598084 2.802445 3.115085 17 C 4.645173 1.341893 3.986076 4.126233 4.326275 18 C 5.578183 2.406736 3.566594 5.044499 5.285701 19 C 5.778906 3.573667 2.345466 4.841786 5.065185 20 C 5.095961 4.063944 1.349293 3.786198 4.021395 21 C 2.868054 4.865971 3.262747 2.399270 3.203497 22 C 1.743663 5.003563 4.684451 2.898241 3.849465 23 C 1.713995 5.962920 7.067576 4.494022 5.398831 24 C 2.543326 6.133121 6.678324 4.928688 5.885632 25 C 3.989334 7.157708 7.739612 6.384859 7.345249 26 C 4.701208 7.992494 9.068495 7.349969 8.294772 27 C 6.077615 9.085913 10.119882 8.684338 9.636416 28 C 6.764860 9.422238 10.018474 9.154028 10.116559 29 C 6.303063 8.735846 8.842073 8.410832 9.366016 30 C 4.986522 7.592842 7.623028 7.025024 7.979303 31 C 8.198425 10.686248 11.282798 10.584789 11.547620 32 H 7.361254 6.702749 5.274306 4.631972 3.698248 33 H 7.418201 7.313725 2.690156 4.967030 4.657759 34 H 2.936377 2.588763 4.475952 2.434717 2.754391 35 H 6.194981 2.678907 4.498644 6.013080 6.304037 36 H 3.745105 5.612087 3.074421 3.328885 4.064844 37 H 2.443466 6.553631 8.098378 5.259969 6.107178 38 H 4.422865 7.964521 9.393440 7.204397 8.114966 39 H 6.775223 9.824217 11.130214 9.478382 10.416747 40 H 7.130894 9.244101 8.997311 9.030880 9.970242 41 H 4.923902 7.214007 6.708893 6.577535 7.506562 42 H 5.270372 6.515864 2.260052 3.356428 3.554592 43 H 4.715512 6.955878 3.797524 2.586100 2.716834 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181311 6.613574 6.142162 0.000000 10 N 15.677852 14.227925 13.666007 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411369 12 C 1.322316 2.198671 1.340903 7.190157 14.592479 13 C 3.609396 2.432172 1.454959 4.901555 12.346188 14 C 4.488017 2.864529 2.437792 3.775497 11.376205 15 C 4.914441 3.691269 3.263630 3.600290 10.980369 16 C 5.553866 4.179596 4.191753 4.008262 11.117518 17 C 6.119474 5.106726 5.110150 4.809285 11.361005 18 C 6.358472 5.761478 5.465184 5.082112 11.230927 19 C 5.574289 5.236762 4.669577 5.043526 11.456664 20 C 4.685051 4.160977 3.461657 4.531510 11.495285 21 C 5.774443 4.321813 3.753369 2.410110 9.954336 22 C 7.084553 5.388696 5.041618 1.300413 8.874604 23 C 9.194330 7.251621 7.177809 2.308104 7.767831 24 C 9.301102 7.561718 7.250313 1.377926 6.863753 25 C 10.627509 8.973878 8.577418 2.459727 5.388564 26 C 11.808507 10.038840 9.751504 3.744386 4.831428 27 C 13.041853 11.339734 10.985173 4.881884 3.509014 28 C 13.211163 11.681257 11.179196 5.072238 2.595965 29 C 12.177707 10.791402 10.181865 4.223541 3.509220 30 C 10.850306 9.416963 8.840313 2.836812 4.832661 31 C 14.571948 13.089490 12.551217 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563830 16.167742 33 H 2.153213 3.226270 2.128753 7.333243 14.507178 34 H 5.896928 4.200249 4.475855 4.094519 11.194568 35 H 7.396330 6.845238 6.545843 5.496785 10.953764 36 H 6.014769 4.867765 4.026807 2.570887 9.720103 37 H 10.053728 8.028213 8.068583 3.351862 7.735405 38 H 11.853025 9.956598 9.808064 4.102392 5.634197 39 H 13.955062 12.182295 11.894889 5.848327 3.488703 40 H 12.495272 11.265381 10.552914 4.856232 3.489181 41 H 10.070032 8.785532 8.104045 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945746 12.128496 43 H 4.146496 2.796502 2.086465 5.128349 12.451999 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058400 3.622716 1.516489 0.000000 15 C 4.628700 4.122168 2.682958 1.561349 0.000000 16 C 5.024195 5.056538 3.890632 2.586330 1.481297 17 C 5.714528 5.736319 4.980056 3.819934 2.453979 18 C 6.258303 5.850877 5.294310 4.365696 2.817816 19 C 5.702966 4.905096 4.481225 3.868201 2.423778 20 C 4.781375 3.851000 3.153334 2.666161 1.471651 21 C 5.471203 4.789078 2.596786 1.469616 1.577445 22 C 6.610294 6.175260 3.881240 2.615899 2.671959 23 C 8.507055 8.406085 6.082307 4.783851 4.869795 24 C 8.797185 8.378059 6.037285 4.829515 4.722883 25 C 10.196043 9.647565 7.316246 6.184640 5.963978 26 C 11.282388 10.877375 8.511668 7.334566 7.169050 27 C 12.574003 12.067722 9.713609 8.584930 8.349738 28 C 12.880825 12.162892 9.875540 8.845523 8.506750 29 C 11.952317 11.086716 8.876100 7.929047 7.529539 30 C 10.587406 9.782255 7.545800 6.557546 6.198304 31 C 14.279618 13.501031 11.237094 10.243260 9.869147 32 H 1.080357 3.137543 4.463960 4.873686 5.390916 33 H 3.152845 1.080373 2.872351 4.071637 4.444628 34 H 5.138226 5.499715 4.171000 2.766480 2.224052 35 H 7.320212 6.898226 6.326543 5.359602 3.801157 36 H 5.938961 4.878407 2.758577 2.181298 2.210549 37 H 9.279489 9.328297 7.022086 5.721892 5.844135 38 H 11.212665 10.999951 8.625032 7.392711 7.329312 39 H 13.427764 13.012452 10.638049 9.481855 9.281513 40 H 12.381035 11.361371 9.251298 8.409306 7.941620 41 H 9.910316 8.963264 6.817115 5.928363 5.509012 42 H 4.145181 2.665529 1.087004 2.177682 2.912744 43 H 3.901893 3.166362 1.093298 2.117240 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452804 0.000000 19 C 2.759558 2.369701 1.346300 0.000000 20 C 2.442330 2.733512 2.358152 1.332939 0.000000 21 C 2.635660 3.735547 4.064927 3.639407 2.650406 22 C 3.088623 4.139958 4.662567 4.592874 3.875158 23 C 4.715978 5.577443 6.323530 6.625977 6.135023 24 C 4.820143 5.568143 6.007208 6.186842 5.769646 25 C 6.076366 6.649663 6.900781 7.104074 6.835734 26 C 7.117939 7.662641 8.027052 8.355964 8.122788 27 C 8.331090 8.774563 9.005262 9.331657 9.188304 28 C 8.636514 8.996661 9.002977 9.223740 9.150695 29 C 7.811510 8.161454 8.023615 8.115054 8.039007 30 C 6.503904 6.954475 6.912488 6.977443 6.801593 31 C 10.003540 10.292486 10.215595 10.439851 10.434697 32 H 5.542326 6.151395 6.820976 6.422974 5.614796 33 H 5.553266 6.154387 6.026876 4.910608 3.901611 34 H 1.082997 2.110182 3.400527 3.842314 3.432882 35 H 3.304313 2.190012 1.088609 2.162513 3.331278 36 H 3.477806 4.391694 4.383897 3.707719 2.727283 37 H 5.540322 6.346053 7.181674 7.589433 7.141482 38 H 7.142921 7.748330 8.297426 8.704446 8.420723 39 H 9.177031 9.612049 9.914391 10.307710 10.173992 40 H 8.327892 8.601631 8.286812 8.284764 8.272135 41 H 5.986816 6.428390 6.241367 6.155613 5.961964 42 H 4.316297 5.255773 5.275266 4.260737 2.959186 43 H 4.669941 5.863851 6.283109 5.524527 4.197287 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614010 2.217088 1.368282 0.000000 25 C 4.865795 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019855 2.507617 1.401478 27 C 7.286681 5.975992 4.404504 3.778793 2.422221 28 C 7.450116 6.306028 5.208855 4.267803 2.792600 29 C 6.486135 5.516873 4.957500 3.765374 2.422496 30 C 5.124159 4.130344 3.776465 2.486067 1.400826 31 C 8.830690 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324844 9.051773 9.462708 10.891174 33 H 5.004219 6.456249 8.791094 8.601110 9.774741 34 H 2.957813 3.053332 4.256135 4.662664 6.007003 35 H 4.884545 5.290058 6.706035 6.303019 7.011761 36 H 1.085515 2.132782 4.487764 3.915223 4.949029 37 H 4.931283 3.482704 1.080099 2.213589 2.947503 38 H 6.302164 4.846375 2.716962 2.736112 2.163106 39 H 8.232908 6.871318 5.064990 4.654487 3.406367 40 H 6.945983 6.153615 5.901476 4.635259 3.406823 41 H 4.464758 3.730821 4.045257 2.677186 2.147296 42 H 2.751388 4.143458 6.476917 6.202043 7.348205 43 H 3.088176 4.117976 6.093900 6.143261 7.421906 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912173 13.231753 13.614591 12.742883 11.368151 33 H 11.064268 12.184764 12.158847 11.007378 9.758393 34 H 6.903765 8.188390 8.664792 7.980670 6.655886 35 H 8.074289 8.937424 8.866269 7.918335 6.934350 36 H 6.279583 7.341856 7.314896 6.218842 4.926297 37 H 2.908173 4.245187 5.286794 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626640 9.738845 9.746230 8.644105 7.374166 43 H 8.543026 9.754930 9.981846 9.051175 7.732856 31 32 33 34 35 31 C 0.000000 32 H 15.026989 0.000000 33 H 13.448392 4.169070 0.000000 34 H 10.061868 5.527218 6.130936 0.000000 35 H 9.993132 7.849636 7.017647 4.186072 0.000000 36 H 8.633542 6.862097 4.857725 3.968884 5.133742 37 H 6.629222 9.746048 9.767419 4.952526 7.506929 38 H 4.585856 11.765856 11.286040 6.767910 8.399139 39 H 2.674226 14.043842 13.169374 8.954262 9.822345 40 H 2.674245 13.218581 11.182790 8.615382 8.126248 41 H 4.599750 10.742177 8.866467 6.286034 6.313866 42 H 11.053932 5.194374 2.568140 4.800213 6.249711 43 H 11.343168 4.809706 3.514603 4.755528 7.300733 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639115 2.235949 0.000000 39 H 8.346244 4.693893 2.458678 0.000000 40 H 6.532972 6.343163 4.959136 4.302032 0.000000 41 H 4.108954 4.797098 4.296790 4.958086 2.482186 42 H 2.485608 7.481132 8.871642 10.715866 8.898156 43 H 3.242779 6.967342 8.596830 10.638535 9.472818 41 42 43 41 H 0.000000 42 H 6.538550 0.000000 43 H 7.079527 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276374 0.0637320 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3644217400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000065 0.000026 -0.000022 Rot= 1.000000 -0.000001 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2631 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2125 433. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000499 -0.000000170 -0.000000954 2 9 0.000000255 0.000002092 -0.000000075 3 9 0.000000657 0.000001053 0.000001120 4 8 -0.000000303 0.000000581 -0.000001006 5 1 -0.000000249 0.000001240 -0.000000834 6 7 0.000000312 0.000002286 0.000000024 7 7 0.000000043 0.000001757 -0.000000686 8 7 0.000000011 0.000001414 -0.000000212 9 7 -0.000000059 -0.000000797 -0.000000262 10 7 -0.000000264 -0.000003517 0.000000796 11 6 0.000000062 0.000002080 -0.000000470 12 6 0.000000480 0.000001631 0.000000567 13 6 0.000000263 0.000000536 0.000000110 14 6 -0.000000105 0.000000814 -0.000000356 15 6 0.000000330 0.000000644 0.000000446 16 6 0.000000152 0.000001380 -0.000000111 17 6 0.000000283 0.000001621 0.000000147 18 6 0.000000553 0.000001837 0.000001079 19 6 0.000000632 0.000000994 0.000001144 20 6 0.000000461 0.000001456 0.000000636 21 6 0.000000001 0.000000179 0.000000018 22 6 -0.000000091 -0.000000024 -0.000000269 23 6 -0.000000444 -0.000000755 -0.000001031 24 6 -0.000000427 -0.000001153 -0.000000344 25 6 -0.000000219 -0.000001641 -0.000000334 26 6 -0.000000571 -0.000001843 -0.000000384 27 6 -0.000000486 -0.000002601 -0.000000466 28 6 -0.000000263 -0.000002388 0.000000358 29 6 0.000000021 -0.000002287 0.000000701 30 6 -0.000000044 -0.000001533 0.000000560 31 6 -0.000000092 -0.000003264 0.000000206 32 1 0.000000028 0.000002725 -0.000000768 33 1 0.000000496 0.000001362 0.000000833 34 1 -0.000000058 0.000001301 -0.000000605 35 1 0.000000720 0.000001635 0.000001217 36 1 0.000000209 -0.000000235 0.000000426 37 1 -0.000000639 -0.000000944 -0.000001624 38 1 -0.000000761 -0.000001597 -0.000001004 39 1 -0.000000636 -0.000002644 -0.000000713 40 1 0.000000129 -0.000002451 0.000001128 41 1 0.000000021 -0.000001532 0.000000851 42 1 0.000000248 0.000000393 0.000000461 43 1 -0.000000160 0.000000367 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000094 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 104 DE= 8.50D-11 DEPred=-5.85D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00143 0.00208 0.00262 0.00720 Eigenvalues --- 0.00898 0.01178 0.01505 0.01560 0.01653 Eigenvalues --- 0.01794 0.01827 0.01932 0.02000 0.02073 Eigenvalues --- 0.02098 0.02124 0.02148 0.02167 0.02184 Eigenvalues --- 0.02194 0.02208 0.02221 0.02333 0.02374 Eigenvalues --- 0.02425 0.02517 0.02569 0.02625 0.02818 Eigenvalues --- 0.03231 0.03410 0.04086 0.05188 0.05506 Eigenvalues --- 0.05841 0.05980 0.06631 0.06795 0.07498 Eigenvalues --- 0.08252 0.08462 0.09148 0.09473 0.12224 Eigenvalues --- 0.13151 0.14491 0.15405 0.15503 0.15980 Eigenvalues --- 0.15988 0.16002 0.16022 0.16108 0.16199 Eigenvalues --- 0.16873 0.16961 0.17984 0.19410 0.20379 Eigenvalues --- 0.21843 0.22224 0.22749 0.22931 0.23815 Eigenvalues --- 0.24017 0.24099 0.24493 0.24855 0.24963 Eigenvalues --- 0.25482 0.25922 0.27019 0.28434 0.29320 Eigenvalues --- 0.29877 0.30893 0.31191 0.32541 0.32693 Eigenvalues --- 0.33467 0.33593 0.34352 0.34650 0.35011 Eigenvalues --- 0.35071 0.35267 0.35368 0.35398 0.35447 Eigenvalues --- 0.35508 0.35577 0.35685 0.35963 0.36054 Eigenvalues --- 0.36574 0.37447 0.38663 0.40076 0.42388 Eigenvalues --- 0.42818 0.43258 0.45806 0.45865 0.46692 Eigenvalues --- 0.47072 0.47701 0.49042 0.49525 0.50067 Eigenvalues --- 0.51521 0.51829 0.52458 0.52896 0.54049 Eigenvalues --- 0.55356 0.56487 0.57354 0.58687 0.61406 Eigenvalues --- 0.64815 0.68938 1.30124 Eigenvalue 1 is 4.32D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50800 0.50606 0.47942 0.47748 0.06118 D83 D92 D4 D99 D84 1 0.06056 0.05924 -0.04996 -0.04550 0.03313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.64245711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32950 0.53326 0.13724 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74947 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07656 -0.00000 -0.00001 0.00000 -0.00001 2.07656 A30 2.10665 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15237 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00001 0.00000 -0.00001 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00851 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00000 0.00001 -0.82765 D21 -2.98108 0.00000 0.00001 0.00000 0.00001 -2.98107 D22 1.22518 0.00000 0.00001 0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00001 0.00000 0.00001 0.15227 D25 -1.92467 0.00000 0.00001 0.00000 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29079 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48576 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86349 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00001 -0.00000 -0.00001 2.92052 D38 1.61643 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03986 0.00000 0.00001 -0.00000 0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00001 -2.55996 D41 2.45051 0.00000 0.00001 -0.00000 0.00001 2.45052 D42 -0.06959 0.00000 0.00001 0.00000 0.00001 -0.06958 D43 0.07450 -0.00000 -0.00001 0.00000 -0.00001 0.07449 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66976 D45 -2.39751 -0.00000 -0.00001 0.00000 -0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 0.00000 -0.00001 -2.86868 D48 0.28797 0.00000 -0.00001 0.00000 -0.00000 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00001 -0.27982 D50 2.87683 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30130 -0.00000 -0.00001 0.00000 -0.00001 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00000 -0.00000 -0.82525 D53 0.05976 -0.00000 0.00001 -0.00000 0.00001 0.05977 D54 3.06510 0.00000 0.00001 -0.00000 0.00001 3.06511 D55 -2.48637 -0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51897 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22667 0.00000 0.00002 -0.00000 0.00001 1.22668 D58 -2.05117 0.00000 0.00001 -0.00000 0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55909 0.00000 0.00001 -0.00000 0.00001 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50653 0.00000 0.00000 0.00000 0.00001 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00001 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00001 -0.26980 D72 2.65756 -0.00000 -0.00001 -0.00000 -0.00001 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11261 0.00000 0.00007 -0.00000 0.00006 -0.11255 D76 3.01601 0.00000 0.00006 -0.00000 0.00006 3.01607 D77 1.20732 0.00000 0.00006 0.00000 0.00006 1.20738 D78 -1.94725 0.00000 0.00006 -0.00000 0.00006 -1.94719 D79 -2.72972 0.00000 0.00006 0.00000 0.00006 -2.72967 D80 0.39890 0.00000 0.00005 0.00000 0.00006 0.39895 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13708 -0.00000 -0.00001 0.00000 -0.00001 -3.13709 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11811 -0.00000 0.00001 0.00000 0.00001 -3.11809 D86 0.02448 -0.00000 0.00002 0.00000 0.00002 0.02450 D87 0.02606 -0.00000 0.00002 0.00000 0.00002 0.02608 D88 -3.11454 0.00000 0.00002 -0.00000 0.00002 -3.11452 D89 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000072 0.000004 NO Predicted change in Energy=-6.854352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662826 5.297865 7.303286 2 9 0 -1.115645 7.886334 3.839803 3 9 0 3.871870 9.625134 3.880104 4 8 0 3.127793 5.625986 4.908674 5 1 0 3.270931 5.387741 3.971065 6 7 0 5.252047 7.466606 0.949499 7 7 0 4.356815 6.058992 2.460688 8 7 0 4.951658 7.099782 3.082319 9 7 0 2.052668 7.546148 8.478880 10 7 0 -0.381729 9.414891 15.449840 11 6 0 4.559855 6.325037 1.182968 12 6 0 5.477026 7.928124 2.168066 13 6 0 4.940467 7.187610 4.534582 14 6 0 3.542862 6.931901 5.064728 15 6 0 2.414133 8.001715 4.925897 16 6 0 1.062393 7.494040 4.595280 17 6 0 0.109795 8.335881 4.151057 18 6 0 0.327129 9.769123 4.247097 19 6 0 1.611759 10.168309 4.193263 20 6 0 2.643299 9.340761 4.360036 21 6 0 3.073858 7.582668 6.296113 22 6 0 2.299730 6.919821 7.366338 23 6 0 1.022769 5.519442 8.877773 24 6 0 1.327054 6.766047 9.352726 25 6 0 0.954268 7.320382 10.668128 26 6 0 0.241078 6.558335 11.603428 27 6 0 -0.105456 7.092079 12.834235 28 6 0 0.262384 8.406711 13.145990 29 6 0 0.975647 9.178391 12.222423 30 6 0 1.316644 8.633856 10.993371 31 6 0 -0.094501 8.965102 14.422089 32 1 0 4.195763 5.673644 0.401754 33 1 0 5.998583 8.836166 2.433856 34 1 0 0.841139 6.442078 4.726833 35 1 0 -0.509951 10.399777 4.541445 36 1 0 3.695245 8.382475 6.686665 37 1 0 0.469794 4.725199 9.357367 38 1 0 -0.047563 5.538317 11.374958 39 1 0 -0.657161 6.498857 13.554601 40 1 0 1.257447 10.195603 12.470246 41 1 0 1.868454 9.222165 10.270171 42 1 0 5.320261 8.165777 4.818347 43 1 0 5.591561 6.411127 4.945010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943341 5.282079 0.000000 4 O 2.826297 4.925284 4.195807 0.000000 5 H 3.701051 5.049975 4.280760 0.977937 0.000000 6 N 7.612920 7.005535 3.892631 4.855451 4.168496 7 N 5.593536 5.932028 3.868757 2.773198 1.977615 8 N 5.646227 6.164788 2.860036 2.972226 2.558476 9 N 2.566861 5.628052 5.364739 4.193958 5.144248 10 N 9.353954 11.733204 12.328670 11.738344 12.701266 11 C 6.848807 6.458151 4.317233 4.052205 3.211438 12 C 6.916420 6.801453 2.896108 4.281316 3.817225 13 C 4.688260 6.135750 2.740760 2.421652 2.518816 14 C 3.348992 4.910506 2.960589 1.379148 1.911669 15 C 3.677941 3.694895 2.419539 2.480665 2.911816 16 C 3.537937 2.338481 3.598083 2.802448 3.115089 17 C 4.645212 1.341893 3.986076 4.126236 4.326281 18 C 5.578219 2.406737 3.566596 5.044501 5.285705 19 C 5.778934 3.573665 2.345466 4.841785 5.065181 20 C 5.095984 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865964 3.262758 2.399271 3.203497 22 C 1.743664 5.003537 4.684461 2.898243 3.849465 23 C 1.713995 5.962896 7.067587 4.494021 5.398829 24 C 2.543326 6.133037 6.678328 4.928691 5.885632 25 C 3.989335 7.157574 7.739610 6.384865 7.345249 26 C 4.701210 7.992380 9.068497 7.349975 8.294773 27 C 6.077616 9.085765 10.119879 8.684344 9.636417 28 C 6.764861 9.422042 10.018463 9.154036 10.116560 29 C 6.303063 8.735630 8.842057 8.410840 9.366017 30 C 4.986522 7.592651 7.623016 7.025032 7.979303 31 C 8.198426 10.686031 11.282784 10.584798 11.547621 32 H 7.361258 6.702778 5.274286 4.631972 3.698248 33 H 7.418201 7.313761 2.690169 4.967033 4.657761 34 H 2.936410 2.588765 4.475950 2.434720 2.754397 35 H 6.195017 2.678911 4.498645 6.013080 6.304040 36 H 3.745098 5.612079 3.074440 3.328886 4.064844 37 H 2.443465 6.553617 8.098389 5.259966 6.107174 38 H 4.422868 7.964455 9.393449 7.204402 8.114968 39 H 6.775224 9.824083 11.130213 9.478388 10.416749 40 H 7.130894 9.243854 8.997288 9.030889 9.970243 41 H 4.923903 7.213801 6.708877 6.577544 7.506563 42 H 5.270357 6.515867 2.260057 3.356428 3.554593 43 H 4.715482 6.955884 3.797526 2.586101 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142170 0.000000 10 N 15.677855 14.227928 13.666028 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592499 13 C 3.609396 2.432173 1.454960 4.901573 12.346231 14 C 4.488021 2.864527 2.437793 3.775501 11.376212 15 C 4.914452 3.691266 3.263632 3.600262 10.980314 16 C 5.553888 4.179601 4.191762 4.008205 11.117402 17 C 6.119507 5.106736 5.110164 4.809209 11.360826 18 C 6.358502 5.761484 5.465195 5.082037 11.230736 19 C 5.574307 5.236758 4.669581 5.043476 11.456534 20 C 4.685060 4.160970 3.461657 4.531485 11.495219 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250320 1.377926 6.863753 25 C 10.627513 8.973879 8.577429 2.459728 5.388565 26 C 11.808512 10.038841 9.751514 3.744387 4.831427 27 C 13.041857 11.339736 10.985186 4.881884 3.509013 28 C 13.211166 11.681260 11.179214 5.072238 2.595965 29 C 12.177709 10.791405 10.181885 4.223542 3.509220 30 C 10.850310 9.416966 8.840331 2.836812 4.832661 31 C 14.571951 13.089493 12.551236 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167723 33 H 2.153213 3.226270 2.128752 7.333260 14.507210 34 H 5.896950 4.200256 4.475865 4.094463 11.194459 35 H 7.396363 6.845245 6.545853 5.496692 10.953517 36 H 6.014775 4.867764 4.026808 2.570902 9.720126 37 H 10.053730 8.028208 8.068579 3.351863 7.735408 38 H 11.853032 9.956599 9.808071 4.102393 5.634196 39 H 13.955066 12.182297 11.894901 5.848328 3.488703 40 H 12.495273 11.265385 10.552937 4.856232 3.489182 41 H 10.070035 8.785536 8.104066 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945766 12.128546 43 H 4.146494 2.796508 2.086466 5.128379 12.452078 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122179 2.682957 1.561348 0.000000 16 C 5.024209 5.056558 3.890635 2.586331 1.481297 17 C 5.714550 5.736348 4.980061 3.819935 2.453980 18 C 6.258321 5.850905 5.294312 4.365695 2.817816 19 C 5.702972 4.905114 4.481224 3.868198 2.423775 20 C 4.781374 3.851011 3.153333 2.666161 1.471652 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671954 23 C 8.507055 8.406088 6.082306 4.783850 4.869795 24 C 8.797184 8.378069 6.037299 4.829518 4.722863 25 C 10.196040 9.647577 7.316269 6.184644 5.963945 26 C 11.282387 10.877386 8.511687 7.334570 7.169026 27 C 12.574001 12.067735 9.713634 8.584935 8.349705 28 C 12.880820 12.162909 9.875577 8.845530 8.506702 29 C 11.952311 11.086734 8.876142 7.929054 7.529482 30 C 10.587401 9.782272 7.545838 6.557553 6.198252 31 C 14.279612 13.501049 11.237134 10.243267 9.869095 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071643 4.444643 34 H 5.138242 5.499734 4.171003 2.766479 2.224052 35 H 7.320233 6.898253 6.326541 5.359598 3.801154 36 H 5.938963 4.878413 2.758576 2.181299 2.210549 37 H 9.279487 9.328298 7.022082 5.721890 5.844137 38 H 11.212667 10.999960 8.625042 7.392715 7.329303 39 H 13.427762 13.012465 10.638071 9.481860 9.281485 40 H 12.381027 11.361391 9.251347 8.409314 7.941553 41 H 9.910311 8.963283 6.817159 5.928372 5.508950 42 H 4.145181 2.665529 1.087004 2.177682 2.912741 43 H 3.901896 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735540 4.064919 3.639403 2.650409 22 C 3.088606 4.139936 4.662546 4.592862 3.875157 23 C 4.715967 5.577427 6.323517 6.625973 6.135026 24 C 4.820094 5.568075 6.007143 6.186801 5.769628 25 C 6.076292 6.649556 6.900673 7.104004 6.835699 26 C 7.117881 7.662554 8.026965 8.355910 8.122763 27 C 8.331015 8.774448 9.005145 9.331582 9.188268 28 C 8.636412 8.996506 9.002814 9.223631 9.150639 29 C 7.811393 8.161278 8.023426 8.114924 8.038940 30 C 6.503798 6.954317 6.912321 6.977328 6.801533 31 C 10.003429 10.292315 10.215414 10.439728 10.434634 32 H 5.542338 6.151415 6.820992 6.422977 5.614792 33 H 5.553290 6.154420 6.026909 4.910635 3.901630 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391688 4.383889 3.707718 2.727289 37 H 5.540318 6.346045 7.181670 7.589434 7.141488 38 H 7.142891 7.748282 8.297381 8.704420 8.420716 39 H 9.176965 9.611947 9.914288 10.307645 10.173961 40 H 8.327759 8.601429 8.286589 8.284608 8.272052 41 H 5.986697 6.428214 6.241175 6.155477 5.961892 42 H 4.316298 5.255774 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324843 9.051771 9.462703 10.891165 33 H 5.004228 6.456258 8.791100 8.601124 9.774761 34 H 2.957806 3.053311 4.256118 4.662613 6.006929 35 H 4.884532 5.290030 6.706016 6.302937 7.011624 36 H 1.085515 2.132785 4.487765 3.915233 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846378 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143461 6.476918 6.202059 7.348233 43 H 3.088174 4.117979 6.093897 6.143285 7.421947 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231743 13.614576 12.742865 11.368136 33 H 11.064286 12.184786 12.158874 11.007408 9.758420 34 H 6.903705 8.188315 8.664695 7.980561 6.655786 35 H 8.074177 8.937273 8.866059 7.918094 6.934138 36 H 6.279595 7.341870 7.314916 6.218867 4.926322 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626661 9.738875 9.746271 8.644154 7.374209 43 H 8.543059 9.754976 9.981911 9.051251 7.732923 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061762 5.527233 6.130957 0.000000 35 H 9.992899 7.849657 7.017679 4.186072 0.000000 36 H 8.633564 6.862098 4.857734 3.968878 5.133727 37 H 6.629225 9.746045 9.767423 4.952515 7.506920 38 H 4.585855 11.765855 11.286053 6.767876 8.399078 39 H 2.674226 14.043833 13.169393 8.954195 9.822212 40 H 2.674246 13.218559 11.182824 8.615260 8.125963 41 H 4.599750 10.742161 8.866498 6.285925 6.313627 42 H 11.053978 5.194374 2.568139 4.800213 6.249704 43 H 11.343241 4.809710 3.514595 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639122 2.235955 0.000000 39 H 8.346257 4.693897 2.458677 0.000000 40 H 6.533001 6.343165 4.959136 4.302033 0.000000 41 H 4.108986 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871653 10.715891 8.898213 43 H 3.242774 6.967334 8.596845 10.638575 9.472907 41 42 43 41 H 0.000000 42 H 6.538602 0.000000 43 H 7.079604 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637325 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3661809516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000043 -0.000017 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2268 1532. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000495 -0.000000134 -0.000001108 2 9 0.000000324 0.000002113 -0.000000032 3 9 0.000000648 0.000001131 0.000001020 4 8 -0.000000257 0.000000756 -0.000000880 5 1 -0.000000224 0.000001187 -0.000000975 6 7 0.000000370 0.000002279 0.000000129 7 7 0.000000001 0.000001685 -0.000000593 8 7 0.000000124 0.000001311 -0.000000030 9 7 -0.000000074 -0.000000726 0.000000016 10 7 -0.000000173 -0.000003561 0.000000733 11 6 0.000000094 0.000002223 -0.000000420 12 6 0.000000369 0.000001613 0.000000366 13 6 0.000000115 0.000000610 -0.000000061 14 6 -0.000000010 0.000000601 -0.000000264 15 6 0.000000222 0.000000833 0.000000232 16 6 0.000000114 0.000001286 -0.000000121 17 6 0.000000213 0.000001709 0.000000183 18 6 0.000000588 0.000001611 0.000000948 19 6 0.000000627 0.000001429 0.000001185 20 6 0.000000445 0.000001118 0.000000889 21 6 0.000000064 0.000000123 0.000000076 22 6 -0.000000194 -0.000000232 -0.000000295 23 6 -0.000000511 -0.000000682 -0.000001062 24 6 -0.000000320 -0.000001020 -0.000000456 25 6 -0.000000280 -0.000001575 -0.000000241 26 6 -0.000000498 -0.000001849 -0.000000591 27 6 -0.000000470 -0.000002357 -0.000000389 28 6 -0.000000243 -0.000002532 0.000000320 29 6 -0.000000050 -0.000002332 0.000000718 30 6 -0.000000049 -0.000001744 0.000000467 31 6 -0.000000210 -0.000003192 0.000000397 32 1 0.000000053 0.000002692 -0.000000786 33 1 0.000000508 0.000001403 0.000000835 34 1 -0.000000073 0.000001278 -0.000000623 35 1 0.000000691 0.000001612 0.000001150 36 1 0.000000179 -0.000000162 0.000000488 37 1 -0.000000679 -0.000000847 -0.000001492 38 1 -0.000000694 -0.000001693 -0.000001107 39 1 -0.000000634 -0.000002609 -0.000000704 40 1 0.000000156 -0.000002476 0.000001176 41 1 0.000000104 -0.000001541 0.000000762 42 1 0.000000237 0.000000383 0.000000480 43 1 -0.000000106 0.000000277 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 105 DE= -7.28D-11 DEPred=-6.85D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00117 0.00142 0.00282 0.00795 Eigenvalues --- 0.01059 0.01222 0.01536 0.01566 0.01704 Eigenvalues --- 0.01797 0.01833 0.01948 0.02008 0.02074 Eigenvalues --- 0.02096 0.02121 0.02148 0.02167 0.02183 Eigenvalues --- 0.02201 0.02210 0.02220 0.02335 0.02379 Eigenvalues --- 0.02451 0.02518 0.02575 0.02623 0.02824 Eigenvalues --- 0.03219 0.03410 0.04252 0.05222 0.05559 Eigenvalues --- 0.05845 0.05980 0.06618 0.06793 0.07514 Eigenvalues --- 0.07885 0.08513 0.09189 0.09847 0.12335 Eigenvalues --- 0.13175 0.14633 0.15517 0.15656 0.15974 Eigenvalues --- 0.16002 0.16021 0.16025 0.16105 0.16210 Eigenvalues --- 0.16913 0.17055 0.17979 0.19533 0.20378 Eigenvalues --- 0.21960 0.22284 0.22716 0.22999 0.23908 Eigenvalues --- 0.23999 0.24139 0.24518 0.24850 0.24957 Eigenvalues --- 0.25381 0.25849 0.27078 0.28554 0.29427 Eigenvalues --- 0.29967 0.30907 0.31165 0.32501 0.32693 Eigenvalues --- 0.33486 0.33627 0.34385 0.34723 0.35009 Eigenvalues --- 0.35077 0.35265 0.35380 0.35400 0.35449 Eigenvalues --- 0.35523 0.35593 0.35684 0.35963 0.36055 Eigenvalues --- 0.36719 0.37577 0.38627 0.39982 0.42395 Eigenvalues --- 0.42838 0.44108 0.45871 0.46013 0.46718 Eigenvalues --- 0.47056 0.47662 0.49044 0.49562 0.50344 Eigenvalues --- 0.51521 0.51946 0.52481 0.52804 0.53921 Eigenvalues --- 0.55336 0.56457 0.57298 0.58662 0.61428 Eigenvalues --- 0.64831 0.69091 1.30072 Eigenvalue 1 is 4.35D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50610 0.50330 0.47701 0.47420 0.06205 D90 D92 D4 D99 D75 1 0.06139 0.05860 -0.05177 -0.04498 0.03597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.32071849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.12465 0.34581 0.52953 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00000 0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 -0.00000 2.30569 D24 0.15227 -0.00000 -0.00000 0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92052 -0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66976 -0.00000 0.00000 -0.00000 0.00000 2.66976 D45 -2.39752 -0.00000 -0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 0.00000 -2.86867 D48 0.28797 0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 0.00000 0.00000 2.30129 D52 -0.82525 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05977 0.00000 0.00000 -0.00000 -0.00000 0.05977 D54 3.06511 0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48637 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22668 0.00000 0.00000 -0.00000 -0.00000 1.22668 D58 -2.05116 0.00000 0.00000 -0.00000 -0.00000 -2.05117 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25173 0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11255 -0.00000 -0.00000 0.00000 -0.00000 -0.11255 D76 3.01607 0.00000 -0.00000 0.00000 -0.00000 3.01607 D77 1.20738 -0.00000 -0.00000 0.00000 -0.00000 1.20737 D78 -1.94719 -0.00000 -0.00000 0.00000 -0.00000 -1.94719 D79 -2.72967 -0.00000 -0.00000 0.00000 -0.00000 -2.72967 D80 0.39895 -0.00000 -0.00000 0.00000 -0.00000 0.39895 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11810 D86 0.02450 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D87 0.02608 -0.00000 -0.00000 -0.00000 -0.00000 0.02608 D88 -3.11452 -0.00000 -0.00000 -0.00000 -0.00000 -3.11452 D89 -3.13902 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.720737D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662821 5.297868 7.303285 2 9 0 -1.115644 7.886329 3.839794 3 9 0 3.871870 9.625135 3.880106 4 8 0 3.127794 5.625987 4.908676 5 1 0 3.270932 5.387741 3.971066 6 7 0 5.252048 7.466607 0.949501 7 7 0 4.356818 6.058992 2.460690 8 7 0 4.951658 7.099783 3.082321 9 7 0 2.052667 7.546149 8.478880 10 7 0 -0.381721 9.414888 15.449845 11 6 0 4.559858 6.325036 1.182970 12 6 0 5.477026 7.928126 2.168068 13 6 0 4.940466 7.187611 4.534584 14 6 0 3.542861 6.931902 5.064729 15 6 0 2.414131 8.001716 4.925896 16 6 0 1.062393 7.494038 4.595277 17 6 0 0.109795 8.335878 4.151050 18 6 0 0.327127 9.769120 4.247088 19 6 0 1.611757 10.168308 4.193257 20 6 0 2.643296 9.340761 4.360034 21 6 0 3.073855 7.582670 6.296113 22 6 0 2.299727 6.919823 7.366338 23 6 0 1.022765 5.519444 8.877772 24 6 0 1.327052 6.766048 9.352726 25 6 0 0.954268 7.320382 10.668129 26 6 0 0.241075 6.558337 11.603427 27 6 0 -0.105457 7.092080 12.834235 28 6 0 0.262388 8.406710 13.145993 29 6 0 0.975653 9.178389 12.222427 30 6 0 1.316648 8.633855 10.993374 31 6 0 -0.094495 8.965100 14.422093 32 1 0 4.195768 5.673642 0.401756 33 1 0 5.998581 8.836169 2.433858 34 1 0 0.841139 6.442076 4.726831 35 1 0 -0.509955 10.399774 4.541433 36 1 0 3.695241 8.382477 6.686664 37 1 0 0.469789 4.725201 9.357365 38 1 0 -0.047570 5.538320 11.374956 39 1 0 -0.657164 6.498859 13.554601 40 1 0 1.257458 10.195599 12.470252 41 1 0 1.868460 9.222162 10.270175 42 1 0 5.320260 8.165779 4.818349 43 1 0 5.591560 6.411129 4.945013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139627 0.000000 3 F 5.943340 5.282080 0.000000 4 O 2.826298 4.925284 4.195807 0.000000 5 H 3.701051 5.049973 4.280760 0.977937 0.000000 6 N 7.612919 7.005531 3.892632 4.855451 4.168496 7 N 5.593537 5.932026 3.868759 2.773198 1.977616 8 N 5.646227 6.164786 2.860036 2.972226 2.558476 9 N 2.566861 5.628058 5.364738 4.193958 5.144248 10 N 9.353954 11.733219 12.328670 11.738344 12.701266 11 C 6.848807 6.458148 4.317235 4.052205 3.211438 12 C 6.916420 6.801450 2.896108 4.281316 3.817225 13 C 4.688261 6.135749 2.740759 2.421652 2.518815 14 C 3.348992 4.910506 2.960588 1.379148 1.911669 15 C 3.677940 3.694894 2.419539 2.480665 2.911816 16 C 3.537935 2.338481 3.598083 2.802448 3.115088 17 C 4.645210 1.341892 3.986076 4.126236 4.326280 18 C 5.578218 2.406737 3.566596 5.044501 5.285704 19 C 5.778934 3.573665 2.345466 4.841785 5.065181 20 C 5.095983 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865965 3.262757 2.399271 3.203497 22 C 1.743664 5.003539 4.684459 2.898243 3.849465 23 C 1.713995 5.962898 7.067585 4.494021 5.398830 24 C 2.543326 6.133043 6.678327 4.928691 5.885632 25 C 3.989335 7.157583 7.739609 6.384865 7.345249 26 C 4.701210 7.992387 9.068496 7.349975 8.294774 27 C 6.077616 9.085773 10.119878 8.684344 9.636417 28 C 6.764862 9.422054 10.018462 9.154036 10.116560 29 C 6.303063 8.735644 8.842057 8.410840 9.366017 30 C 4.986522 7.592664 7.623016 7.025032 7.979303 31 C 8.198426 10.686044 11.282783 10.584797 11.547621 32 H 7.361258 6.702775 5.274289 4.631972 3.698248 33 H 7.418201 7.313757 2.690167 4.967032 4.657761 34 H 2.936407 2.588764 4.475950 2.434719 2.754396 35 H 6.195017 2.678911 4.498645 6.013080 6.304039 36 H 3.745099 5.612080 3.074438 3.328886 4.064844 37 H 2.443465 6.553619 8.098387 5.259966 6.107174 38 H 4.422868 7.964458 9.393447 7.204402 8.114969 39 H 6.775224 9.824090 11.130211 9.478388 10.416749 40 H 7.130894 9.243870 8.997287 9.030889 9.970242 41 H 4.923903 7.213815 6.708876 6.577543 7.506563 42 H 5.270358 6.515867 2.260056 3.356428 3.554592 43 H 4.715483 6.955883 3.797525 2.586100 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142170 0.000000 10 N 15.677854 14.227928 13.666027 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592497 13 C 3.609396 2.432173 1.454960 4.901572 12.346228 14 C 4.488021 2.864527 2.437793 3.775501 11.376212 15 C 4.914451 3.691266 3.263632 3.600264 10.980317 16 C 5.553886 4.179600 4.191761 4.008208 11.117409 17 C 6.119503 5.106734 5.110162 4.809214 11.360837 18 C 6.358498 5.761483 5.465193 5.082042 11.230748 19 C 5.574304 5.236758 4.669579 5.043480 11.456543 20 C 4.685058 4.160970 3.461657 4.531487 11.495222 21 C 5.774448 4.321812 3.753370 2.410111 9.954338 22 C 7.084558 5.388695 5.041619 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250320 1.377926 6.863754 25 C 10.627513 8.973879 8.577429 2.459728 5.388565 26 C 11.808512 10.038842 9.751514 3.744387 4.831427 27 C 13.041857 11.339736 10.985186 4.881884 3.509013 28 C 13.211166 11.681260 11.179213 5.072238 2.595965 29 C 12.177709 10.791405 10.181884 4.223542 3.509220 30 C 10.850309 9.416966 8.840330 2.836812 4.832661 31 C 14.571950 13.089493 12.551235 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167724 33 H 2.153213 3.226270 2.128752 7.333259 14.507208 34 H 5.896949 4.200256 4.475864 4.094466 11.194464 35 H 7.396359 6.845244 6.545851 5.496699 10.953534 36 H 6.014774 4.867764 4.026808 2.570901 9.720124 37 H 10.053730 8.028208 8.068579 3.351863 7.735409 38 H 11.853032 9.956600 9.808071 4.102393 5.634196 39 H 13.955066 12.182297 11.894900 5.848328 3.488703 40 H 12.495273 11.265384 10.552935 4.856232 3.489182 41 H 10.070035 8.785535 8.104064 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945765 12.128543 43 H 4.146494 2.796507 2.086466 5.128377 12.452074 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122178 2.682957 1.561348 0.000000 16 C 5.024208 5.056556 3.890634 2.586331 1.481297 17 C 5.714547 5.736345 4.980060 3.819935 2.453980 18 C 6.258318 5.850901 5.294312 4.365695 2.817816 19 C 5.702970 4.905111 4.481224 3.868198 2.423776 20 C 4.781374 3.851010 3.153333 2.666161 1.471652 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175266 3.881243 2.615900 2.671954 23 C 8.507055 8.406088 6.082306 4.783850 4.869795 24 C 8.797184 8.378068 6.037298 4.829518 4.722864 25 C 10.196040 9.647576 7.316268 6.184644 5.963947 26 C 11.282387 10.877385 8.511687 7.334570 7.169027 27 C 12.574001 12.067734 9.713633 8.584935 8.349706 28 C 12.880820 12.162908 9.875575 8.845529 8.506704 29 C 11.952311 11.086733 8.876140 7.929054 7.529485 30 C 10.587401 9.782270 7.545836 6.557552 6.198254 31 C 14.279612 13.501048 11.237132 10.243267 9.869097 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071643 4.444642 34 H 5.138241 5.499733 4.171003 2.766479 2.224051 35 H 7.320230 6.898249 6.326541 5.359598 3.801155 36 H 5.938963 4.878412 2.758576 2.181298 2.210549 37 H 9.279487 9.328298 7.022082 5.721890 5.844137 38 H 11.212667 10.999960 8.625043 7.392715 7.329303 39 H 13.427762 13.012464 10.638071 9.481860 9.281486 40 H 12.381027 11.361390 9.251344 8.409314 7.941557 41 H 9.910311 8.963282 6.817156 5.928371 5.508954 42 H 4.145181 2.665529 1.087004 2.177682 2.912742 43 H 3.901896 3.166358 1.093298 2.117240 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735541 4.064921 3.639404 2.650409 22 C 3.088607 4.139938 4.662549 4.592864 3.875157 23 C 4.715968 5.577429 6.323519 6.625974 6.135026 24 C 4.820097 5.568080 6.007148 6.186805 5.769629 25 C 6.076296 6.649563 6.900680 7.104009 6.835701 26 C 7.117884 7.662559 8.026971 8.355914 8.122764 27 C 8.331019 8.774455 9.005152 9.331587 9.188270 28 C 8.636418 8.996515 9.002825 9.223638 9.150642 29 C 7.811400 8.161290 8.023439 8.114933 8.038944 30 C 6.503804 6.954328 6.912333 6.977336 6.801537 31 C 10.003436 10.292326 10.215426 10.439736 10.434637 32 H 5.542337 6.151413 6.820990 6.422976 5.614792 33 H 5.553287 6.154416 6.026905 4.910632 3.901628 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391689 4.383891 3.707719 2.727289 37 H 5.540318 6.346046 7.181672 7.589435 7.141488 38 H 7.142892 7.748284 8.297384 8.704422 8.420716 39 H 9.176968 9.611953 9.914295 10.307649 10.173962 40 H 8.327767 8.601442 8.286605 8.284619 8.272057 41 H 5.986704 6.428226 6.241190 6.155487 5.961896 42 H 4.316298 5.255774 5.275264 4.260734 2.959183 43 H 4.669943 5.863854 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324844 9.051772 9.462703 10.891166 33 H 5.004227 6.456257 8.791100 8.601123 9.774759 34 H 2.957806 3.053312 4.256119 4.662615 6.006933 35 H 4.884534 5.290034 6.706019 6.302944 7.011634 36 H 1.085515 2.132785 4.487765 3.915233 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143461 6.476918 6.202058 7.348231 43 H 3.088174 4.117979 6.093897 6.143284 7.421946 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231744 13.614577 12.742866 11.368137 33 H 11.064285 12.184784 12.158872 11.007406 9.758418 34 H 6.903707 8.188318 8.664699 7.980567 6.655791 35 H 8.074185 8.937283 8.866074 7.918111 6.934154 36 H 6.279595 7.341870 7.314915 6.218866 4.926321 37 H 2.908177 4.245191 5.286797 5.319338 4.321027 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626661 9.738874 9.746269 8.644151 7.374207 43 H 8.543058 9.754974 9.981908 9.051247 7.732919 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061767 5.527233 6.130955 0.000000 35 H 9.992915 7.849654 7.017675 4.186072 0.000000 36 H 8.633563 6.862098 4.857733 3.968878 5.133729 37 H 6.629226 9.746045 9.767423 4.952515 7.506923 38 H 4.585855 11.765855 11.286053 6.767876 8.399082 39 H 2.674226 14.043834 13.169392 8.954198 9.822221 40 H 2.674246 13.218561 11.182821 8.615266 8.125983 41 H 4.599750 10.742162 8.866496 6.285931 6.313646 42 H 11.053976 5.194374 2.568139 4.800213 6.249705 43 H 11.343237 4.809709 3.514596 4.755529 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639122 2.235955 0.000000 39 H 8.346257 4.693897 2.458677 0.000000 40 H 6.532999 6.343165 4.959136 4.302033 0.000000 41 H 4.108984 4.797100 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871653 10.715891 8.898210 43 H 3.242775 6.967334 8.596846 10.638574 9.472902 41 42 43 41 H 0.000000 42 H 6.538598 0.000000 43 H 7.079600 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276399 0.0637324 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660725152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1659 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1659 524. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000471 -0.000000194 -0.000001084 2 9 0.000000313 0.000002122 -0.000000011 3 9 0.000000733 0.000001125 0.000000951 4 8 -0.000000271 0.000000735 -0.000000879 5 1 -0.000000235 0.000001198 -0.000000971 6 7 0.000000358 0.000002286 0.000000099 7 7 -0.000000025 0.000001722 -0.000000585 8 7 0.000000133 0.000001278 -0.000000057 9 7 -0.000000178 -0.000000680 0.000000045 10 7 -0.000000250 -0.000003515 0.000000748 11 6 0.000000077 0.000002232 -0.000000418 12 6 0.000000402 0.000001592 0.000000402 13 6 0.000000138 0.000000591 -0.000000052 14 6 0.000000008 0.000000600 -0.000000297 15 6 0.000000277 0.000000731 0.000000265 16 6 0.000000048 0.000001302 -0.000000188 17 6 0.000000259 0.000001704 0.000000194 18 6 0.000000679 0.000001694 0.000000978 19 6 0.000000522 0.000001318 0.000001233 20 6 0.000000345 0.000001251 0.000000862 21 6 0.000000071 0.000000156 0.000000030 22 6 -0.000000191 -0.000000250 -0.000000250 23 6 -0.000000497 -0.000000675 -0.000001037 24 6 -0.000000278 -0.000001021 -0.000000511 25 6 -0.000000269 -0.000001586 -0.000000252 26 6 -0.000000475 -0.000001883 -0.000000560 27 6 -0.000000437 -0.000002266 -0.000000337 28 6 -0.000000273 -0.000002499 0.000000392 29 6 -0.000000141 -0.000002351 0.000000779 30 6 -0.000000058 -0.000001721 0.000000470 31 6 -0.000000102 -0.000003304 0.000000211 32 1 0.000000032 0.000002706 -0.000000785 33 1 0.000000525 0.000001393 0.000000835 34 1 -0.000000069 0.000001258 -0.000000628 35 1 0.000000703 0.000001596 0.000001184 36 1 0.000000195 -0.000000153 0.000000497 37 1 -0.000000673 -0.000000847 -0.000001497 38 1 -0.000000658 -0.000001710 -0.000001099 39 1 -0.000000607 -0.000002622 -0.000000717 40 1 0.000000124 -0.000002474 0.000001141 41 1 0.000000091 -0.000001530 0.000000749 42 1 0.000000242 0.000000399 0.000000483 43 1 -0.000000117 0.000000294 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 106 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 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 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00006 0.00107 0.00195 0.00265 0.00652 Eigenvalues --- 0.01067 0.01240 0.01533 0.01563 0.01688 Eigenvalues --- 0.01790 0.01828 0.01933 0.02021 0.02073 Eigenvalues --- 0.02096 0.02123 0.02148 0.02167 0.02185 Eigenvalues --- 0.02204 0.02215 0.02228 0.02331 0.02370 Eigenvalues --- 0.02456 0.02518 0.02574 0.02626 0.02820 Eigenvalues --- 0.03228 0.03412 0.04121 0.05288 0.05524 Eigenvalues --- 0.05848 0.05976 0.06637 0.06795 0.07508 Eigenvalues --- 0.07927 0.08563 0.09197 0.10022 0.12327 Eigenvalues --- 0.13154 0.14876 0.15428 0.15725 0.15975 Eigenvalues --- 0.16003 0.16022 0.16035 0.16113 0.16253 Eigenvalues --- 0.16912 0.17023 0.17960 0.19438 0.20425 Eigenvalues --- 0.21992 0.22379 0.22718 0.22930 0.23843 Eigenvalues --- 0.23991 0.24155 0.24545 0.24835 0.24958 Eigenvalues --- 0.25470 0.25825 0.27157 0.28560 0.29301 Eigenvalues --- 0.29931 0.30944 0.31224 0.32476 0.32742 Eigenvalues --- 0.33515 0.33637 0.34388 0.34733 0.35008 Eigenvalues --- 0.35072 0.35263 0.35378 0.35401 0.35449 Eigenvalues --- 0.35526 0.35586 0.35685 0.35963 0.36055 Eigenvalues --- 0.36697 0.37600 0.38774 0.39925 0.42401 Eigenvalues --- 0.42822 0.43996 0.45852 0.46030 0.46740 Eigenvalues --- 0.47046 0.47711 0.48955 0.49588 0.50058 Eigenvalues --- 0.51351 0.52030 0.52482 0.52956 0.54172 Eigenvalues --- 0.55400 0.56471 0.57564 0.58635 0.61401 Eigenvalues --- 0.64865 0.69231 1.30160 Eigenvalue 1 is 5.78D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50424 0.50266 0.47507 0.47349 0.06075 D92 D83 D4 D79 D99 1 0.05917 0.05697 -0.04653 -0.04640 -0.04524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.06703530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38854 0.61146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 -0.00000 0.00000 0.15227 D25 -1.92465 -0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81832 0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00000 -0.00001 -0.00002 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00002 -0.00002 2.30127 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00002 0.00002 0.05979 D54 3.06511 0.00000 0.00000 0.00002 0.00002 3.06512 D55 -2.48637 0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22668 0.00000 0.00000 0.00002 0.00002 1.22670 D58 -2.05117 0.00000 0.00000 0.00002 0.00002 -2.05115 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11255 0.00000 0.00000 0.00003 0.00004 -0.11252 D76 3.01607 0.00000 0.00000 0.00003 0.00004 3.01610 D77 1.20737 0.00000 0.00000 0.00003 0.00003 1.20740 D78 -1.94719 0.00000 0.00000 0.00003 0.00003 -1.94716 D79 -2.72967 0.00000 0.00000 0.00003 0.00003 -2.72964 D80 0.39895 0.00000 0.00000 0.00003 0.00003 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11810 0.00000 0.00000 -0.00001 -0.00000 -3.11810 D86 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D87 0.02608 0.00000 0.00000 -0.00000 0.00000 0.02608 D88 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11451 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.425737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662885 5.297840 7.303301 2 9 0 -1.115652 7.886368 3.839895 3 9 0 3.871874 9.625127 3.880089 4 8 0 3.127801 5.625980 4.908664 5 1 0 3.270926 5.387740 3.971052 6 7 0 5.252014 7.466606 0.949474 7 7 0 4.356797 6.058989 2.460668 8 7 0 4.951651 7.099775 3.082296 9 7 0 2.052691 7.546136 8.478880 10 7 0 -0.381813 9.414923 15.449791 11 6 0 4.559822 6.325038 1.182946 12 6 0 5.477010 7.928119 2.168040 13 6 0 4.940476 7.187599 4.534560 14 6 0 3.542877 6.931892 5.064721 15 6 0 2.414152 8.001712 4.925911 16 6 0 1.062402 7.494048 4.595316 17 6 0 0.109799 8.335902 4.151127 18 6 0 0.327145 9.769142 4.247181 19 6 0 1.611776 10.168317 4.193321 20 6 0 2.643314 9.340761 4.360057 21 6 0 3.073891 7.582654 6.296117 22 6 0 2.299767 6.919805 7.366344 23 6 0 1.022816 5.519420 8.877783 24 6 0 1.327081 6.766034 9.352728 25 6 0 0.954274 7.320377 10.668120 26 6 0 0.241081 6.558332 11.603419 27 6 0 -0.105476 7.092086 12.834215 28 6 0 0.262343 8.406726 13.145961 29 6 0 0.975609 9.178404 12.222394 30 6 0 1.316629 8.633860 10.993353 31 6 0 -0.094566 8.965127 14.422049 32 1 0 4.195719 5.673649 0.401735 33 1 0 5.998574 8.836159 2.433826 34 1 0 0.841145 6.442086 4.726860 35 1 0 -0.509924 10.399798 4.541559 36 1 0 3.695286 8.382455 6.686667 37 1 0 0.469850 4.725172 9.357379 38 1 0 -0.047546 5.538308 11.374957 39 1 0 -0.657183 6.498865 13.554581 40 1 0 1.257394 10.195623 12.470209 41 1 0 1.868441 9.222167 10.270154 42 1 0 5.320275 8.165765 4.818323 43 1 0 5.591573 6.411114 4.944979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139642 0.000000 3 F 5.943352 5.282075 0.000000 4 O 2.826294 4.925293 4.195806 0.000000 5 H 3.701049 5.049991 4.280755 0.977937 0.000000 6 N 7.612918 7.005563 3.892622 4.855448 4.168492 7 N 5.593533 5.932055 3.868752 2.773196 1.977612 8 N 5.646223 6.164807 2.860034 2.972225 2.558473 9 N 2.566860 5.627995 5.364747 4.193960 5.144248 10 N 9.353954 11.733059 12.328668 11.738348 12.701266 11 C 6.848804 6.458183 4.317225 4.052202 3.211435 12 C 6.916418 6.801474 2.896103 4.281315 3.817222 13 C 4.688254 6.135758 2.740764 2.421653 2.518816 14 C 3.348990 4.910510 2.960592 1.379148 1.911669 15 C 3.677949 3.694895 2.419540 2.480664 2.911816 16 C 3.537950 2.338481 3.598080 2.802452 3.115096 17 C 4.645223 1.341893 3.986072 4.126242 4.326293 18 C 5.578227 2.406737 3.566595 5.044505 5.285715 19 C 5.778939 3.573663 2.345467 4.841785 5.065186 20 C 5.095993 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865957 3.262770 2.399271 3.203498 22 C 1.743664 5.003516 4.684471 2.898243 3.849465 23 C 1.713995 5.962868 7.067595 4.494020 5.398828 24 C 2.543326 6.132978 6.678335 4.928693 5.885632 25 C 3.989335 7.157485 7.739614 6.384867 7.345249 26 C 4.701211 7.992290 9.068502 7.349978 8.294774 27 C 6.077617 9.085655 10.119881 8.684348 9.636418 28 C 6.764862 9.421916 10.018463 9.154040 10.116561 29 C 6.303063 8.735503 8.842057 8.410843 9.366017 30 C 4.986522 7.592542 7.623018 7.025035 7.979303 31 C 8.198426 10.685893 11.282782 10.584802 11.547622 32 H 7.361257 6.702815 5.274277 4.631969 3.698244 33 H 7.418199 7.313777 2.690167 4.967032 4.657758 34 H 2.936427 2.588766 4.475946 2.434723 2.754402 35 H 6.195022 2.678912 4.498645 6.013081 6.304049 36 H 3.745096 5.612070 3.074460 3.328887 4.064845 37 H 2.443464 6.553594 8.098397 5.259963 6.107171 38 H 4.422870 7.964383 9.393455 7.204405 8.114970 39 H 6.775225 9.823975 11.130215 9.478391 10.416750 40 H 7.130893 9.243718 8.997285 9.030892 9.970242 41 H 4.923903 7.213695 6.708879 6.577547 7.506563 42 H 5.270353 6.515869 2.260063 3.356429 3.554592 43 H 4.715470 6.955893 3.797530 2.586103 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613576 6.142176 0.000000 10 N 15.677855 14.227931 13.666041 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190172 14.592509 13 C 3.609396 2.432174 1.454960 4.901582 12.346255 14 C 4.488021 2.864528 2.437794 3.775503 11.376217 15 C 4.914454 3.691269 3.263634 3.600248 10.980284 16 C 5.553897 4.179612 4.191771 4.008173 11.117335 17 C 6.119529 5.106758 5.110180 4.809158 11.360712 18 C 6.358529 5.761507 5.465212 5.081982 11.230608 19 C 5.574327 5.236774 4.669593 5.043437 11.456444 20 C 4.685066 4.160976 3.461663 4.531470 11.495177 21 C 5.774451 4.321813 3.753372 2.410111 9.954338 22 C 7.084559 5.388695 5.041621 1.300413 8.874604 23 C 9.194331 7.251615 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250324 1.377926 6.863754 25 C 10.627513 8.973880 8.577436 2.459728 5.388565 26 C 11.808512 10.038843 9.751521 3.744387 4.831427 27 C 13.041857 11.339738 10.985195 4.881884 3.509013 28 C 13.211167 11.681263 11.179225 5.072238 2.595965 29 C 12.177710 10.791408 10.181896 4.223542 3.509220 30 C 10.850310 9.416968 8.840340 2.836812 4.832661 31 C 14.571951 13.089496 12.551248 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167712 33 H 2.153213 3.226270 2.128753 7.333268 14.507227 34 H 5.896954 4.200262 4.475870 4.094438 11.194402 35 H 7.396393 6.845269 6.545869 5.496624 10.953351 36 H 6.014779 4.867767 4.026812 2.570909 9.720137 37 H 10.053727 8.028203 8.068577 3.351863 7.735411 38 H 11.853032 9.956601 9.808077 4.102394 5.634195 39 H 13.955066 12.182298 11.894909 5.848328 3.488702 40 H 12.495274 11.265387 10.552949 4.856232 3.489183 41 H 10.070037 8.785538 8.104075 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128575 43 H 4.146495 2.796509 2.086466 5.128393 12.452119 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628706 4.122181 2.682955 1.561346 0.000000 16 C 5.024221 5.056566 3.890638 2.586333 1.481298 17 C 5.714576 5.736365 4.980067 3.819937 2.453980 18 C 6.258350 5.850924 5.294316 4.365695 2.817815 19 C 5.702993 4.905129 4.481224 3.868196 2.423773 20 C 4.781382 3.851017 3.153333 2.666161 1.471652 21 C 5.471206 4.789087 2.596785 1.469617 1.577444 22 C 6.610295 6.175268 3.881245 2.615900 2.671950 23 C 8.507052 8.406089 6.082307 4.783850 4.869792 24 C 8.797182 8.378072 6.037308 4.829519 4.722852 25 C 10.196038 9.647583 7.316283 6.184647 5.963926 26 C 11.282385 10.877392 8.511702 7.334574 7.169009 27 C 12.573998 12.067742 9.713652 8.584939 8.349683 28 C 12.880817 12.162917 9.875597 8.845533 8.506675 29 C 11.952309 11.086743 8.876163 7.929058 7.529454 30 C 10.587399 9.782279 7.545856 6.557556 6.198226 31 C 14.279608 13.501058 11.237156 10.243271 9.869066 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872351 4.071644 4.444645 34 H 5.138247 5.499737 4.171006 2.766481 2.224052 35 H 7.320264 6.898273 6.326542 5.359595 3.801153 36 H 5.938967 4.878418 2.758577 2.181300 2.210550 37 H 9.279482 9.328297 7.022081 5.721889 5.844136 38 H 11.212665 10.999966 8.625054 7.392719 7.329291 39 H 13.427759 13.012472 10.638088 9.481863 9.281465 40 H 12.381024 11.361401 9.251369 8.409317 7.941521 41 H 9.910309 8.963291 6.817178 5.928375 5.508924 42 H 4.145181 2.665528 1.087004 2.177682 2.912738 43 H 3.901898 3.166357 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358155 1.332938 0.000000 21 C 2.635653 3.735533 4.064909 3.639394 2.650409 22 C 3.088596 4.139917 4.662525 4.592847 3.875154 23 C 4.715956 5.577405 6.323493 6.625956 6.135023 24 C 4.820065 5.568026 6.007091 6.186765 5.769615 25 C 6.076249 6.649483 6.900594 7.103949 6.835676 26 C 7.117840 7.662483 8.026889 8.355857 8.122742 27 C 8.330965 8.774363 9.005051 9.331517 9.188240 28 C 8.636353 8.996406 9.002702 9.223553 9.150604 29 C 7.811332 8.161176 8.023310 8.114841 8.038902 30 C 6.503743 6.954227 6.912219 6.977256 6.801501 31 C 10.003365 10.292207 10.215293 10.439642 10.434595 32 H 5.542351 6.151445 6.821025 6.423000 5.614800 33 H 5.553296 6.154433 6.026925 4.910648 3.901634 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304313 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391679 4.383876 3.707707 2.727290 37 H 5.540310 6.346027 7.181651 7.589421 7.141487 38 H 7.142859 7.748226 8.297321 8.704380 8.420701 39 H 9.176916 9.611863 9.914197 10.307582 10.173934 40 H 8.327693 8.601318 8.286461 8.284516 8.272009 41 H 5.986642 6.428124 6.241071 6.155402 5.961857 42 H 4.316297 5.255774 5.275260 4.260729 2.959179 43 H 4.669947 5.863860 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286683 5.975993 4.404507 3.778794 2.422221 28 C 7.450118 6.306029 5.208858 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324842 9.051767 9.462698 10.891159 33 H 5.004231 6.456261 8.791103 8.601131 9.774771 34 H 2.957806 3.053304 4.256110 4.662588 6.006893 35 H 4.884517 5.290002 6.705984 6.302870 7.011523 36 H 1.085515 2.132787 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302169 4.846379 2.716968 2.736114 2.163107 39 H 8.232910 6.871319 5.064993 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464760 3.730822 4.045259 2.677188 2.147297 42 H 2.751388 4.143465 6.476921 6.202070 7.348250 43 H 3.088171 4.117980 6.093898 6.143298 7.421970 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912160 13.231735 13.614567 12.742857 11.368130 33 H 11.064296 12.184798 12.158888 11.007423 9.758433 34 H 6.903669 8.188272 8.664645 7.980510 6.655741 35 H 8.074078 8.937152 8.865915 7.917944 6.934008 36 H 6.279602 7.341879 7.314927 6.218878 4.926332 37 H 2.908180 4.245194 5.286800 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626679 9.738896 9.746296 8.644179 7.374231 43 H 8.543083 9.755005 9.981946 9.051286 7.732953 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061708 5.527239 6.130959 0.000000 35 H 9.992741 7.849694 7.017695 4.186073 0.000000 36 H 8.633574 6.862101 4.857740 3.968878 5.133707 37 H 6.629228 9.746038 9.767424 4.952510 7.506894 38 H 4.585855 11.765850 11.286062 6.767849 8.399000 39 H 2.674226 14.043824 13.169405 8.954154 9.822094 40 H 2.674246 13.218550 11.182840 8.615205 8.125798 41 H 4.599749 10.742155 8.866512 6.285881 6.313496 42 H 11.054005 5.194374 2.568139 4.800213 6.249698 43 H 11.343280 4.809712 3.514595 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639128 2.235959 0.000000 39 H 8.346265 4.693900 2.458676 0.000000 40 H 6.533013 6.343167 4.959135 4.302033 0.000000 41 H 4.108997 4.797101 4.296791 4.958086 2.482184 42 H 2.485610 7.481132 8.871668 10.715912 8.898241 43 H 3.242771 6.967332 8.596864 10.638604 9.472946 41 42 43 41 H 0.000000 42 H 6.538625 0.000000 43 H 7.079634 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673895880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000032 -0.000016 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2153 412. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000430 -0.000000097 -0.000001182 2 9 0.000000258 0.000002065 -0.000000084 3 9 0.000000462 0.000001144 0.000001131 4 8 -0.000000146 0.000000743 -0.000001034 5 1 -0.000000250 0.000001196 -0.000000831 6 7 0.000000503 0.000002347 0.000000086 7 7 0.000000002 0.000001631 -0.000000618 8 7 0.000000067 0.000001401 -0.000000095 9 7 -0.000000106 -0.000000666 -0.000000114 10 7 -0.000000183 -0.000003546 0.000000713 11 6 0.000000036 0.000002208 -0.000000251 12 6 0.000000374 0.000001532 0.000000303 13 6 0.000000105 0.000000610 -0.000000011 14 6 -0.000000229 0.000000463 -0.000000144 15 6 0.000000311 0.000001116 0.000000127 16 6 0.000000205 0.000001386 -0.000000047 17 6 0.000000200 0.000001586 0.000000221 18 6 0.000000511 0.000001481 0.000000917 19 6 0.000000912 0.000001655 0.000001027 20 6 0.000000426 0.000000904 0.000000940 21 6 0.000000096 0.000000072 0.000000045 22 6 -0.000000117 -0.000000187 -0.000000329 23 6 -0.000000523 -0.000000741 -0.000001036 24 6 -0.000000355 -0.000001008 -0.000000381 25 6 -0.000000322 -0.000001484 -0.000000106 26 6 -0.000000454 -0.000001958 -0.000000802 27 6 -0.000000504 -0.000002228 -0.000000198 28 6 -0.000000236 -0.000002782 0.000000168 29 6 -0.000000006 -0.000002189 0.000000653 30 6 -0.000000054 -0.000001894 0.000000405 31 6 -0.000000242 -0.000003131 0.000000615 32 1 0.000000051 0.000002715 -0.000000777 33 1 0.000000484 0.000001406 0.000000869 34 1 -0.000000079 0.000001317 -0.000000636 35 1 0.000000658 0.000001634 0.000001189 36 1 0.000000129 -0.000000216 0.000000488 37 1 -0.000000750 -0.000000786 -0.000001378 38 1 -0.000000624 -0.000001719 -0.000001149 39 1 -0.000000614 -0.000002606 -0.000000713 40 1 0.000000148 -0.000002489 0.000001186 41 1 0.000000133 -0.000001528 0.000000715 42 1 0.000000228 0.000000376 0.000000472 43 1 -0.000000077 0.000000265 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000055 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 107 DE= -8.64D-12 DEPred=-4.43D-11 R= 1.95D-01 Trust test= 1.95D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 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 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00006 0.00095 0.00204 0.00306 0.00781 Eigenvalues --- 0.00971 0.01209 0.01543 0.01566 0.01706 Eigenvalues --- 0.01804 0.01838 0.01946 0.01999 0.02075 Eigenvalues --- 0.02100 0.02122 0.02148 0.02168 0.02184 Eigenvalues --- 0.02197 0.02211 0.02221 0.02331 0.02382 Eigenvalues --- 0.02460 0.02520 0.02584 0.02616 0.02836 Eigenvalues --- 0.03222 0.03407 0.04150 0.05171 0.05548 Eigenvalues --- 0.05849 0.05976 0.06621 0.06794 0.07515 Eigenvalues --- 0.07801 0.08358 0.09182 0.09723 0.12218 Eigenvalues --- 0.13170 0.14438 0.15510 0.15610 0.15975 Eigenvalues --- 0.16003 0.16022 0.16028 0.16111 0.16191 Eigenvalues --- 0.16957 0.17068 0.18039 0.19540 0.20387 Eigenvalues --- 0.21932 0.22191 0.22724 0.22999 0.23878 Eigenvalues --- 0.24018 0.24129 0.24500 0.24834 0.24964 Eigenvalues --- 0.25338 0.25797 0.27069 0.28547 0.29148 Eigenvalues --- 0.29735 0.31076 0.31109 0.32544 0.32712 Eigenvalues --- 0.33503 0.33700 0.34333 0.34709 0.35008 Eigenvalues --- 0.35081 0.35264 0.35380 0.35402 0.35450 Eigenvalues --- 0.35535 0.35604 0.35686 0.35964 0.36058 Eigenvalues --- 0.36694 0.37608 0.38605 0.39996 0.42389 Eigenvalues --- 0.42801 0.44300 0.45865 0.46063 0.46760 Eigenvalues --- 0.47069 0.47524 0.48568 0.49617 0.50357 Eigenvalues --- 0.51366 0.52002 0.52452 0.53244 0.53964 Eigenvalues --- 0.55235 0.56305 0.57021 0.58685 0.61451 Eigenvalues --- 0.64888 0.68960 1.30151 Eigenvalue 1 is 5.94D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50978 0.50675 0.48006 0.47703 0.06185 D83 D92 D4 D99 D84 1 0.06076 0.05884 -0.05038 -0.04496 0.03225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.85022945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89491 0.10509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45743 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00001 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00001 1.20838 D31 -1.29080 -0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00001 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00001 0.81832 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00001 -0.86350 D37 2.92051 -0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00001 0.00001 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05979 -0.00000 -0.00000 -0.00001 -0.00002 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48635 -0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00000 -0.00001 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00000 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 -0.00006 -0.00006 -0.11258 D76 3.01610 -0.00000 -0.00000 -0.00006 -0.00006 3.01604 D77 1.20740 -0.00000 -0.00000 -0.00005 -0.00005 1.20735 D78 -1.94716 -0.00000 -0.00000 -0.00005 -0.00005 -1.94722 D79 -2.72964 -0.00000 -0.00000 -0.00005 -0.00005 -2.72969 D80 0.39898 -0.00000 -0.00000 -0.00005 -0.00005 0.39893 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00083 D85 -3.11810 0.00000 0.00000 0.00002 0.00002 -3.11807 D86 0.02449 -0.00000 0.00000 0.00002 0.00002 0.02451 D87 0.02608 -0.00000 -0.00000 0.00002 0.00002 0.02610 D88 -3.11451 -0.00000 -0.00000 0.00002 0.00001 -3.11450 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00001 0.00001 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.424838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662776 5.297887 7.303270 2 9 0 -1.115645 7.886320 3.839753 3 9 0 3.871863 9.625134 3.880096 4 8 0 3.127790 5.625989 4.908682 5 1 0 3.270935 5.387739 3.971074 6 7 0 5.252075 7.466600 0.949517 7 7 0 4.356832 6.058990 2.460702 8 7 0 4.951667 7.099782 3.082335 9 7 0 2.052655 7.546156 8.478879 10 7 0 -0.381672 9.414867 15.449873 11 6 0 4.559882 6.325031 1.182983 12 6 0 5.477043 7.928122 2.168084 13 6 0 4.940462 7.187617 4.534598 14 6 0 3.542853 6.931906 5.064732 15 6 0 2.414122 8.001716 4.925883 16 6 0 1.062387 7.494035 4.595254 17 6 0 0.109791 8.335872 4.151019 18 6 0 0.327119 9.769115 4.247056 19 6 0 1.611748 10.168305 4.193235 20 6 0 2.643288 9.340760 4.360020 21 6 0 3.073835 7.582679 6.296109 22 6 0 2.299702 6.919834 7.366331 23 6 0 1.022726 5.519462 8.877760 24 6 0 1.327034 6.766059 9.352722 25 6 0 0.954264 7.320386 10.668132 26 6 0 0.241087 6.558333 11.603436 27 6 0 -0.105432 7.092070 12.834250 28 6 0 0.262411 8.406700 13.146008 29 6 0 0.975662 9.178386 12.222436 30 6 0 1.316644 8.633858 10.993377 31 6 0 -0.094458 8.965084 14.422115 32 1 0 4.195799 5.673634 0.401768 33 1 0 5.998595 8.836166 2.433876 34 1 0 0.841135 6.442072 4.726806 35 1 0 -0.509967 10.399768 4.541393 36 1 0 3.695215 8.382489 6.686662 37 1 0 0.469740 4.725224 9.357351 38 1 0 -0.047553 5.538315 11.374965 39 1 0 -0.657126 6.498843 13.554621 40 1 0 1.257466 10.195596 12.470262 41 1 0 1.868446 9.222171 10.270174 42 1 0 5.320249 8.165787 4.818362 43 1 0 5.591555 6.411139 4.945036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139606 0.000000 3 F 5.943337 5.282077 0.000000 4 O 2.826300 4.925286 4.195807 0.000000 5 H 3.701051 5.049973 4.280760 0.977937 0.000000 6 N 7.612920 7.005533 3.892628 4.855453 4.168499 7 N 5.593539 5.932024 3.868754 2.773200 1.977618 8 N 5.646231 6.164787 2.860035 2.972228 2.558478 9 N 2.566861 5.628083 5.364744 4.193956 5.144246 10 N 9.353952 11.733288 12.328686 11.738340 12.701264 11 C 6.848807 6.458147 4.317230 4.052207 3.211441 12 C 6.916422 6.801452 2.896107 4.281318 3.817228 13 C 4.688267 6.135749 2.740760 2.421653 2.518817 14 C 3.348994 4.910507 2.960589 1.379148 1.911668 15 C 3.677931 3.694895 2.419539 2.480665 2.911814 16 C 3.537920 2.338481 3.598082 2.802449 3.115086 17 C 4.645191 1.341893 3.986074 4.126237 4.326279 18 C 5.578199 2.406737 3.566595 5.044502 5.285704 19 C 5.778918 3.573665 2.345466 4.841785 5.065182 20 C 5.095974 4.063945 1.349293 3.786198 4.021391 21 C 2.868054 4.865965 3.262758 2.399270 3.203497 22 C 1.743664 5.003543 4.684461 2.898242 3.849464 23 C 1.713995 5.962898 7.067586 4.494021 5.398829 24 C 2.543326 6.133065 6.678332 4.928689 5.885631 25 C 3.989334 7.157622 7.739618 6.384862 7.345247 26 C 4.701207 7.992436 9.068505 7.349970 8.294770 27 C 6.077614 9.085831 10.119890 8.684339 9.636414 28 C 6.764860 9.422113 10.018476 9.154032 10.116558 29 C 6.303062 8.735695 8.842070 8.410837 9.366016 30 C 4.986522 7.592705 7.623027 7.025030 7.979303 31 C 8.198424 10.686110 11.282798 10.584793 11.547619 32 H 7.361258 6.702772 5.274282 4.631974 3.698250 33 H 7.418204 7.313762 2.690169 4.967034 4.657763 34 H 2.936396 2.588764 4.475948 2.434720 2.754392 35 H 6.194994 2.678911 4.498645 6.013081 6.304039 36 H 3.745101 5.612080 3.074440 3.328885 4.064844 37 H 2.443466 6.553613 8.098387 5.259968 6.107175 38 H 4.422864 7.964506 9.393454 7.204395 8.114963 39 H 6.775222 9.824153 11.130224 9.478382 10.416745 40 H 7.130893 9.243922 8.997303 9.030887 9.970243 41 H 4.923903 7.213848 6.708887 6.577543 7.506563 42 H 5.270364 6.515866 2.260057 3.356428 3.554594 43 H 4.715496 6.955885 3.797526 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613573 6.142167 0.000000 10 N 15.677856 14.227926 13.666020 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411365 12 C 1.322316 2.198671 1.340903 7.190164 14.592493 13 C 3.609396 2.432173 1.454960 4.901565 12.346213 14 C 4.488021 2.864527 2.437793 3.775500 11.376210 15 C 4.914450 3.691263 3.263632 3.600274 10.980337 16 C 5.553885 4.179597 4.191761 4.008228 11.117448 17 C 6.119504 5.106732 5.110163 4.809235 11.360892 18 C 6.358501 5.761482 5.465195 5.082061 11.230804 19 C 5.574307 5.236758 4.669582 5.043492 11.456582 20 C 4.685058 4.160968 3.461657 4.531496 11.495248 21 C 5.774448 4.321811 3.753370 2.410110 9.954338 22 C 7.084558 5.388694 5.041619 1.300413 8.874604 23 C 9.194334 7.251619 7.177809 2.308104 7.767829 24 C 9.301106 7.561717 7.250317 1.377926 6.863753 25 C 10.627513 8.973878 8.577424 2.459728 5.388564 26 C 11.808511 10.038838 9.751507 3.744386 4.831427 27 C 13.041857 11.339733 10.985179 4.881884 3.509013 28 C 13.211167 11.681258 11.179207 5.072238 2.595965 29 C 12.177710 10.791404 10.181879 4.223542 3.509220 30 C 10.850310 9.416964 8.840326 2.836813 4.832661 31 C 14.571952 13.089490 12.551229 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167730 33 H 2.153213 3.226270 2.128752 7.333256 14.507201 34 H 5.896945 4.200250 4.475862 4.094488 11.194504 35 H 7.396362 6.845243 6.545854 5.496720 10.953603 36 H 6.014773 4.867763 4.026808 2.570895 9.720117 37 H 10.053732 8.028211 8.068582 3.351863 7.735404 38 H 11.853029 9.956595 9.808062 4.102391 5.634196 39 H 13.955066 12.182293 11.894892 5.848327 3.488703 40 H 12.495275 11.265384 10.552932 4.856233 3.489182 41 H 10.070036 8.785535 8.104062 2.460019 5.650614 42 H 3.932108 3.305348 2.070267 4.945757 12.128526 43 H 4.146495 2.796510 2.086466 5.128365 12.452044 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516489 0.000000 15 C 4.628700 4.122179 2.682957 1.561348 0.000000 16 C 5.024205 5.056557 3.890634 2.586331 1.481298 17 C 5.714546 5.736347 4.980061 3.819935 2.453979 18 C 6.258318 5.850905 5.294312 4.365695 2.817816 19 C 5.702971 4.905116 4.481224 3.868198 2.423775 20 C 4.781372 3.851011 3.153333 2.666161 1.471652 21 C 5.471203 4.789084 2.596785 1.469617 1.577444 22 C 6.610295 6.175266 3.881241 2.615900 2.671955 23 C 8.507056 8.406089 6.082307 4.783850 4.869794 24 C 8.797185 8.378066 6.037292 4.829516 4.722871 25 C 10.196041 9.647573 7.316258 6.184642 5.963959 26 C 11.282387 10.877381 8.511674 7.334567 7.169040 27 C 12.574002 12.067730 9.713619 8.584932 8.349723 28 C 12.880822 12.162904 9.875561 8.845527 8.506722 29 C 11.952313 11.086730 8.876129 7.929053 7.529502 30 C 10.587403 9.782268 7.545826 6.557551 6.198269 31 C 14.279614 13.501044 11.237117 10.243265 9.869117 32 H 1.080357 3.137543 4.463961 4.873686 5.390914 33 H 3.152845 1.080373 2.872350 4.071643 4.444644 34 H 5.138235 5.499731 4.171003 2.766480 2.224052 35 H 7.320230 6.898254 6.326542 5.359599 3.801155 36 H 5.938961 4.878412 2.758576 2.181299 2.210549 37 H 9.279489 9.328300 7.022085 5.721892 5.844135 38 H 11.212665 10.999954 8.625028 7.392709 7.329313 39 H 13.427763 13.012459 10.638055 9.481856 9.281503 40 H 12.381030 11.361388 9.251333 8.409314 7.941575 41 H 9.910312 8.963280 6.817149 5.928371 5.508967 42 H 4.145180 2.665528 1.087004 2.177682 2.912741 43 H 3.901898 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635657 3.735541 4.064919 3.639401 2.650408 22 C 3.088612 4.139941 4.662549 4.592863 3.875157 23 C 4.715970 5.577427 6.323515 6.625969 6.135024 24 C 4.820113 5.568098 6.007163 6.186813 5.769636 25 C 6.076322 6.649594 6.900710 7.104028 6.835715 26 C 7.117913 7.662598 8.027007 8.355937 8.122780 27 C 8.331052 8.774501 9.005197 9.331617 9.188289 28 C 8.636453 8.996563 9.002872 9.223671 9.150663 29 C 7.811432 8.161332 8.023481 8.114962 8.038964 30 C 6.503831 6.954362 6.912366 6.977359 6.801553 31 C 10.003473 10.292378 10.215479 10.439773 10.434661 32 H 5.542332 6.151410 6.820989 6.422975 5.614789 33 H 5.553289 6.154420 6.026911 4.910638 3.901631 34 H 1.082997 2.110182 3.400527 3.842311 3.432882 35 H 3.304313 2.190013 1.088609 2.162513 3.331278 36 H 3.477804 4.391688 4.383888 3.707714 2.727287 37 H 5.540316 6.346040 7.181663 7.589427 7.141484 38 H 7.142918 7.748321 8.297417 8.704443 8.420729 39 H 9.177003 9.612001 9.914342 10.307681 10.173983 40 H 8.327800 8.601485 8.286649 8.284651 8.272079 41 H 5.986727 6.428254 6.241216 6.155505 5.961910 42 H 4.316297 5.255773 5.275263 4.260732 2.959182 43 H 4.669944 5.863855 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614010 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724578 3.019855 2.507617 1.401478 27 C 7.286682 5.975991 4.404503 3.778793 2.422221 28 C 7.450117 6.306028 5.208854 4.267803 2.792599 29 C 6.486137 5.516874 4.957499 3.765374 2.422496 30 C 5.124161 4.130344 3.776465 2.486067 1.400826 31 C 8.830691 7.726522 6.622710 5.705707 4.230513 32 H 6.296547 7.324843 9.051773 9.462705 10.891169 33 H 5.004228 6.456257 8.791100 8.601120 9.774755 34 H 2.957810 3.053321 4.256126 4.662636 6.006962 35 H 4.884532 5.290034 6.706013 6.302960 7.011668 36 H 1.085515 2.132784 4.487765 3.915228 4.949038 37 H 4.931283 3.482704 1.080099 2.213589 2.947503 38 H 6.302163 4.846374 2.716962 2.736112 2.163106 39 H 8.232908 6.871317 5.064989 4.654487 3.406366 40 H 6.945985 6.153616 5.901475 4.635259 3.406823 41 H 4.464761 3.730823 4.045257 2.677187 2.147297 42 H 2.751387 4.143459 6.476917 6.202051 7.348220 43 H 3.088174 4.117977 6.093899 6.143273 7.421928 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912170 13.231748 13.614582 12.742871 11.368141 33 H 11.064278 12.184777 12.158866 11.007401 9.758414 34 H 6.903739 8.188354 8.664736 7.980601 6.655821 35 H 8.074228 8.937337 8.866131 7.918162 6.934193 36 H 6.279587 7.341862 7.314908 6.218860 4.926315 37 H 2.908173 4.245187 5.286793 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626647 9.738858 9.746254 8.644138 7.374195 43 H 8.543036 9.754949 9.981883 9.051225 7.732902 31 32 33 34 35 31 C 0.000000 32 H 15.026978 0.000000 33 H 13.448412 4.169070 0.000000 34 H 10.061806 5.527225 6.130955 0.000000 35 H 9.992979 7.849653 7.017682 4.186073 0.000000 36 H 8.633555 6.862096 4.857733 3.968882 5.133726 37 H 6.629221 9.746048 9.767425 4.952519 7.506911 38 H 4.585856 11.765857 11.286044 6.767907 8.399122 39 H 2.674226 14.043838 13.169384 8.954235 9.822278 40 H 2.674245 13.218566 11.182817 8.615300 8.126037 41 H 4.599750 10.742165 8.866493 6.285956 6.313677 42 H 11.053959 5.194373 2.568138 4.800213 6.249704 43 H 11.343210 4.809712 3.514593 4.755531 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639113 2.235950 0.000000 39 H 8.346248 4.693893 2.458678 0.000000 40 H 6.532994 6.343162 4.959136 4.302032 0.000000 41 H 4.108979 4.797098 4.296791 4.958086 2.482185 42 H 2.485607 7.481132 8.871638 10.715874 8.898197 43 H 3.242775 6.967339 8.596822 10.638546 9.472881 41 42 43 41 H 0.000000 42 H 6.538589 0.000000 43 H 7.079586 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276391 0.0637323 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3656132614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000065 0.000034 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3201 1101. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000533 -0.000000126 -0.000000988 2 9 0.000000342 0.000002135 -0.000000052 3 9 0.000000604 0.000001129 0.000001125 4 8 -0.000000255 0.000000747 -0.000001037 5 1 -0.000000237 0.000001182 -0.000000905 6 7 0.000000293 0.000002265 0.000000173 7 7 0.000000022 0.000001690 -0.000000661 8 7 0.000000109 0.000001372 0.000000049 9 7 -0.000000064 -0.000000841 -0.000000312 10 7 -0.000000240 -0.000003518 0.000000729 11 6 0.000000083 0.000002150 -0.000000469 12 6 0.000000439 0.000001624 0.000000260 13 6 0.000000185 0.000000564 -0.000000003 14 6 -0.000000163 0.000000726 -0.000000172 15 6 0.000000410 0.000000868 0.000000158 16 6 0.000000198 0.000001378 -0.000000075 17 6 0.000000100 0.000001605 0.000000139 18 6 0.000000707 0.000001695 0.000001033 19 6 0.000000685 0.000001225 0.000001139 20 6 0.000000291 0.000001185 0.000000819 21 6 0.000000072 0.000000157 -0.000000004 22 6 -0.000000065 -0.000000059 -0.000000218 23 6 -0.000000360 -0.000000812 -0.000001167 24 6 -0.000000441 -0.000001091 -0.000000308 25 6 -0.000000218 -0.000001645 -0.000000305 26 6 -0.000000588 -0.000001802 -0.000000370 27 6 -0.000000458 -0.000002645 -0.000000528 28 6 -0.000000242 -0.000002363 0.000000326 29 6 0.000000043 -0.000002338 0.000000623 30 6 -0.000000050 -0.000001499 0.000000559 31 6 -0.000000181 -0.000003232 0.000000416 32 1 0.000000032 0.000002714 -0.000000768 33 1 0.000000517 0.000001400 0.000000858 34 1 -0.000000086 0.000001245 -0.000000605 35 1 0.000000673 0.000001625 0.000001195 36 1 0.000000159 -0.000000252 0.000000469 37 1 -0.000000631 -0.000000892 -0.000001579 38 1 -0.000000753 -0.000001603 -0.000000998 39 1 -0.000000652 -0.000002625 -0.000000682 40 1 0.000000127 -0.000002440 0.000001169 41 1 0.000000021 -0.000001573 0.000000838 42 1 0.000000257 0.000000361 0.000000481 43 1 -0.000000153 0.000000314 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000087 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 108 DE= 3.91D-11 DEPred=-2.42D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 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 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00004 0.00144 0.00212 0.00275 0.00724 Eigenvalues --- 0.01064 0.01196 0.01536 0.01562 0.01680 Eigenvalues --- 0.01797 0.01829 0.01934 0.02014 0.02074 Eigenvalues --- 0.02096 0.02121 0.02148 0.02167 0.02184 Eigenvalues --- 0.02204 0.02215 0.02223 0.02334 0.02373 Eigenvalues --- 0.02452 0.02517 0.02578 0.02622 0.02823 Eigenvalues --- 0.03244 0.03412 0.04171 0.05245 0.05530 Eigenvalues --- 0.05847 0.05972 0.06622 0.06797 0.07490 Eigenvalues --- 0.07798 0.08481 0.09197 0.09894 0.12236 Eigenvalues --- 0.13168 0.14762 0.15453 0.15711 0.15973 Eigenvalues --- 0.16002 0.16008 0.16022 0.16117 0.16231 Eigenvalues --- 0.16948 0.17084 0.17971 0.19377 0.20391 Eigenvalues --- 0.21991 0.22334 0.22712 0.22940 0.23813 Eigenvalues --- 0.24021 0.24146 0.24517 0.24862 0.24962 Eigenvalues --- 0.25448 0.25797 0.27175 0.28592 0.29205 Eigenvalues --- 0.29878 0.30970 0.31112 0.32509 0.32768 Eigenvalues --- 0.33507 0.33677 0.34372 0.34675 0.35008 Eigenvalues --- 0.35076 0.35267 0.35380 0.35403 0.35449 Eigenvalues --- 0.35524 0.35590 0.35685 0.35963 0.36059 Eigenvalues --- 0.36597 0.37709 0.38741 0.39943 0.42401 Eigenvalues --- 0.42832 0.43924 0.45860 0.46141 0.46672 Eigenvalues --- 0.47041 0.47545 0.48636 0.49571 0.50243 Eigenvalues --- 0.51517 0.52055 0.52486 0.53198 0.54253 Eigenvalues --- 0.55398 0.56408 0.57302 0.58673 0.61406 Eigenvalues --- 0.64869 0.69221 1.30148 Eigenvalue 1 is 3.73D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50757 0.50560 0.47897 0.47700 0.06140 D83 D92 D4 D99 D84 1 0.06130 0.05944 -0.05080 -0.04572 0.03385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.20721589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.81550. Iteration 1 RMS(Cart)= 0.00015393 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 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10874 A26 2.03164 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00001 0.00000 -0.00001 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00001 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25194 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00001 -0.00850 D4 3.13788 -0.00000 0.00000 0.00003 0.00003 3.13791 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 -0.00000 -0.00001 -0.82765 D21 -2.98106 0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 -0.00000 -0.00000 -0.00001 2.30569 D24 0.15228 0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D29 -3.13970 0.00000 0.00001 -0.00001 -0.00000 -3.13971 D30 1.20838 -0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 0.00000 -0.00000 2.92052 D38 1.61642 0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00001 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00001 -2.55995 D41 2.45052 -0.00000 0.00001 -0.00000 0.00000 2.45052 D42 -0.06959 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00001 0.00000 -0.00001 0.07449 D44 2.66976 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00001 0.00000 -0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00001 0.00000 -2.86867 D48 0.28797 -0.00000 -0.00001 0.00001 0.00001 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00001 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00000 2.87683 D51 2.30129 -0.00000 -0.00001 0.00002 0.00001 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00001 0.00001 -0.82525 D53 0.05977 -0.00000 0.00001 -0.00002 -0.00001 0.05977 D54 3.06511 0.00000 0.00001 -0.00002 -0.00001 3.06511 D55 -2.48636 -0.00000 0.00001 -0.00001 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00001 -0.00000 0.51898 D57 1.22668 0.00000 0.00002 -0.00002 -0.00001 1.22668 D58 -2.05116 0.00000 0.00001 -0.00002 -0.00001 -2.05117 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 -0.00001 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32201 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00001 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11258 0.00000 0.00005 0.00000 0.00005 -0.11253 D76 3.01604 0.00000 0.00005 -0.00000 0.00005 3.01609 D77 1.20735 0.00000 0.00004 0.00000 0.00005 1.20740 D78 -1.94722 0.00000 0.00004 0.00000 0.00005 -1.94717 D79 -2.72969 0.00000 0.00004 0.00000 0.00004 -2.72965 D80 0.39893 0.00000 0.00004 0.00000 0.00005 0.39897 D81 0.00698 -0.00000 -0.00001 -0.00000 -0.00001 0.00697 D82 -3.13709 -0.00000 -0.00001 0.00001 0.00000 -3.13709 D83 -3.13994 0.00000 -0.00000 -0.00003 -0.00004 -3.13998 D84 -0.00083 -0.00000 -0.00001 -0.00002 -0.00002 -0.00085 D85 -3.11807 -0.00000 -0.00002 -0.00026 -0.00028 -3.11835 D86 0.02451 -0.00000 -0.00002 -0.00026 -0.00028 0.02424 D87 0.02610 -0.00000 -0.00002 -0.00027 -0.00029 0.02581 D88 -3.11450 0.00000 -0.00001 -0.00028 -0.00029 -3.11479 D89 -3.13902 0.00000 0.00000 -0.00002 -0.00001 -3.13904 D90 0.00427 0.00000 -0.00000 -0.00003 -0.00003 0.00424 D91 0.00158 0.00000 -0.00000 -0.00001 -0.00002 0.00157 D92 -3.13831 -0.00000 -0.00000 -0.00003 -0.00004 -3.13835 D93 3.13946 -0.00000 -0.00000 0.00001 0.00001 3.13947 D94 -0.00162 -0.00000 -0.00000 0.00001 0.00001 -0.00161 D95 -0.00116 -0.00000 0.00000 0.00001 0.00001 -0.00115 D96 3.14095 0.00000 0.00000 0.00001 0.00001 3.14096 D97 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00002 0.00003 3.13909 D100 -0.00166 0.00000 0.00000 0.00002 0.00002 -0.00164 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00001 0.00001 3.14043 D104 -0.00055 -0.00000 0.00000 0.00001 0.00001 -0.00054 D105 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000866 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-6.627163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662931 5.297838 7.303324 2 9 0 -1.115664 7.886202 3.839833 3 9 0 3.871801 9.625151 3.880079 4 8 0 3.127850 5.625991 4.908690 5 1 0 3.270987 5.387743 3.971081 6 7 0 5.252012 7.466643 0.949483 7 7 0 4.356841 6.059011 2.460691 8 7 0 4.951656 7.099825 3.082308 9 7 0 2.052671 7.546158 8.478878 10 7 0 -0.381734 9.414910 15.449831 11 6 0 4.559859 6.325053 1.182967 12 6 0 5.476988 7.928178 2.168044 13 6 0 4.940474 7.187665 4.534571 14 6 0 3.542881 6.931920 5.064730 15 6 0 2.414119 8.001700 4.925899 16 6 0 1.062392 7.493981 4.595299 17 6 0 0.109765 8.335789 4.151073 18 6 0 0.327058 9.769039 4.247096 19 6 0 1.611676 10.168262 4.193247 20 6 0 2.643241 9.340747 4.360023 21 6 0 3.073867 7.582684 6.296113 22 6 0 2.299764 6.919823 7.366348 23 6 0 1.022857 5.519417 8.877803 24 6 0 1.327083 6.766045 9.352734 25 6 0 0.954275 7.320389 10.668127 26 6 0 0.240844 6.558437 11.603320 27 6 0 -0.105692 7.092184 12.834125 28 6 0 0.262382 8.406726 13.145984 29 6 0 0.975877 9.178314 12.222519 30 6 0 1.316876 8.633776 10.993469 31 6 0 -0.094505 8.965119 14.422081 32 1 0 4.195781 5.673642 0.401762 33 1 0 5.998517 8.836239 2.433822 34 1 0 0.841169 6.442015 4.726866 35 1 0 -0.510038 10.399672 4.541444 36 1 0 3.695233 8.382511 6.686654 37 1 0 0.469936 4.725146 9.357415 38 1 0 -0.048002 5.538496 11.374764 39 1 0 -0.657585 6.499035 13.554408 40 1 0 1.257856 10.195458 12.470421 41 1 0 1.868865 9.222014 10.270349 42 1 0 5.320242 8.165846 4.818324 43 1 0 5.591594 6.411205 4.945000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943345 5.282080 0.000000 4 O 2.826295 4.925284 4.195805 0.000000 5 H 3.701049 5.049973 4.280758 0.977937 0.000000 6 N 7.612917 7.005530 3.892625 4.855449 4.168494 7 N 5.593535 5.932029 3.868756 2.773198 1.977615 8 N 5.646224 6.164787 2.860034 2.972225 2.558475 9 N 2.566860 5.628029 5.364736 4.193959 5.144247 10 N 9.353958 11.733186 12.328663 11.738345 12.701265 11 C 6.848805 6.458149 4.317231 4.052203 3.211437 12 C 6.916417 6.801449 2.896102 4.281314 3.817223 13 C 4.688255 6.135750 2.740758 2.421652 2.518815 14 C 3.348991 4.910506 2.960588 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480666 2.911816 16 C 3.537950 2.338481 3.598083 2.802449 3.115089 17 C 4.645229 1.341893 3.986076 4.126236 4.326280 18 C 5.578237 2.406737 3.566596 5.044501 5.285703 19 C 5.778948 3.573665 2.345466 4.841784 5.065179 20 C 5.095993 4.063947 1.349293 3.786197 4.021390 21 C 2.868054 4.865964 3.262758 2.399271 3.203497 22 C 1.743664 5.003533 4.684461 2.898242 3.849465 23 C 1.713995 5.962893 7.067587 4.494020 5.398828 24 C 2.543327 6.133012 6.678326 4.928693 5.885632 25 C 3.989336 7.157540 7.739604 6.384867 7.345249 26 C 4.701214 7.992171 9.068464 7.349989 8.294779 27 C 6.077620 9.085582 10.119847 8.684356 9.636422 28 C 6.764865 9.422016 10.018456 9.154037 10.116561 29 C 6.303065 8.735761 8.842078 8.410831 9.366013 30 C 4.986523 7.592801 7.623043 7.025022 7.979299 31 C 8.198429 10.686010 11.282776 10.584799 11.547621 32 H 7.361258 6.702776 5.274284 4.631970 3.698246 33 H 7.418197 7.313755 2.690160 4.967031 4.657759 34 H 2.936421 2.588765 4.475950 2.434720 2.754399 35 H 6.195037 2.678912 4.498645 6.013080 6.304038 36 H 3.745096 5.612080 3.074442 3.328886 4.064844 37 H 2.443461 6.553634 8.098391 5.259961 6.107169 38 H 4.422876 7.964095 9.393397 7.204429 8.114982 39 H 6.775229 9.823800 11.130165 9.478405 10.416756 40 H 7.130894 9.244095 8.997329 9.030873 9.970235 41 H 4.923902 7.214107 6.708936 6.577523 7.506554 42 H 5.270353 6.515868 2.260057 3.356428 3.554592 43 H 4.715471 6.955884 3.797525 2.586100 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613575 6.142173 0.000000 10 N 15.677849 14.227927 13.666027 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190167 14.592493 13 C 3.609396 2.432173 1.454960 4.901579 12.346231 14 C 4.488019 2.864528 2.437793 3.775502 11.376210 15 C 4.914449 3.691269 3.263633 3.600252 10.980305 16 C 5.553885 4.179604 4.191763 4.008187 11.117389 17 C 6.119501 5.106737 5.110163 4.809188 11.360810 18 C 6.358494 5.761484 5.465193 5.082019 11.230720 19 C 5.574298 5.236757 4.669578 5.043465 11.456523 20 C 4.685054 4.160970 3.461656 4.531477 11.495209 21 C 5.774447 4.321813 3.753370 2.410111 9.954335 22 C 7.084556 5.388695 5.041620 1.300413 8.874604 23 C 9.194330 7.251617 7.177807 2.308104 7.767837 24 C 9.301104 7.561719 7.250323 1.377926 6.863755 25 C 10.627510 8.973880 8.577432 2.459727 5.388566 26 C 11.808509 10.038851 9.751538 3.744390 4.831427 27 C 13.041853 11.339743 10.985206 4.881885 3.509013 28 C 13.211162 11.681260 11.179215 5.072237 2.595965 29 C 12.177705 10.791398 10.181866 4.223538 3.509220 30 C 10.850306 9.416958 8.840311 2.836807 4.832661 31 C 14.571945 13.089492 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167719 33 H 2.153213 3.226270 2.128752 7.333260 14.507204 34 H 5.896950 4.200261 4.475867 4.094443 11.194444 35 H 7.396355 6.845246 6.545851 5.496672 10.953499 36 H 6.014774 4.867766 4.026809 2.570907 9.720122 37 H 10.053725 8.028202 8.068574 3.351863 7.735422 38 H 11.853032 9.956620 9.808116 4.102401 5.634194 39 H 13.955062 12.182309 11.894932 5.848330 3.488703 40 H 12.495268 11.265371 10.552903 4.856226 3.489183 41 H 10.070033 8.785521 8.104025 2.460010 5.650614 42 H 3.932108 3.305349 2.070268 4.945774 12.128546 43 H 4.146496 2.796507 2.086466 5.128390 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628703 4.122177 2.682958 1.561348 0.000000 16 C 5.024209 5.056555 3.890635 2.586331 1.481297 17 C 5.714547 5.736343 4.980061 3.819935 2.453980 18 C 6.258317 5.850898 5.294312 4.365695 2.817816 19 C 5.702967 4.905106 4.481223 3.868197 2.423775 20 C 4.781372 3.851006 3.153333 2.666161 1.471652 21 C 5.471204 4.789083 2.596785 1.469616 1.577443 22 C 6.610294 6.175265 3.881244 2.615900 2.671951 23 C 8.507053 8.406086 6.082306 4.783849 4.869793 24 C 8.797182 8.378069 6.037306 4.829519 4.722855 25 C 10.196038 9.647577 7.316277 6.184645 5.963933 26 C 11.282381 10.877400 8.511737 7.334582 7.168966 27 C 12.573995 12.067746 9.713676 8.584944 8.349652 28 C 12.880817 12.162906 9.875580 8.845529 8.506692 29 C 11.952311 11.086718 8.876106 7.929044 7.529517 30 C 10.587403 9.782256 7.545798 6.557542 6.198295 31 C 14.279608 13.501045 11.237136 10.243266 9.869085 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071641 4.444639 34 H 5.138244 5.499733 4.171004 2.766479 2.224051 35 H 7.320229 6.898246 6.326541 5.359598 3.801154 36 H 5.938963 4.878412 2.758577 2.181298 2.210549 37 H 9.279482 9.328292 7.022075 5.721887 5.844141 38 H 11.212662 10.999990 8.625131 7.392739 7.329206 39 H 13.427753 13.012483 10.638136 9.481874 9.281408 40 H 12.381029 11.361364 9.251281 8.409297 7.941619 41 H 9.910315 8.963254 6.817075 5.928350 5.509048 42 H 4.145181 2.665528 1.087004 2.177683 2.912743 43 H 3.901896 3.166359 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635654 3.735540 4.064921 3.639405 2.650410 22 C 3.088602 4.139933 4.662546 4.592864 3.875157 23 C 4.715964 5.577425 6.323518 6.625975 6.135027 24 C 4.820077 5.568055 6.007126 6.186791 5.769621 25 C 6.076271 6.649528 6.900647 7.103987 6.835688 26 C 7.117763 7.662385 8.026795 8.355789 8.122692 27 C 8.330914 8.774302 9.004993 9.331473 9.188203 28 C 8.636396 8.996485 9.002794 9.223617 9.150628 29 C 7.811463 8.161387 8.023547 8.115014 8.038989 30 C 6.503882 6.954444 6.912461 6.977433 6.801593 31 C 10.003415 10.292298 10.215397 10.439716 10.434624 32 H 5.542339 6.151414 6.820989 6.422972 5.614790 33 H 5.553285 6.154413 6.026900 4.910625 3.901622 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391689 4.383892 3.707721 2.727291 37 H 5.540325 6.346059 7.181688 7.589448 7.141495 38 H 7.142692 7.747996 8.297097 8.704220 8.420599 39 H 9.176812 9.611722 9.914057 10.307479 10.173864 40 H 8.327889 8.601629 8.286814 8.284777 8.272145 41 H 5.986877 6.428481 6.241473 6.155705 5.962023 42 H 4.316299 5.255775 5.275265 4.260734 2.959184 43 H 4.669943 5.863854 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217090 1.368282 0.000000 25 C 4.865796 3.587832 2.540366 1.475310 0.000000 26 C 6.102585 4.724583 3.019859 2.507619 1.401478 27 C 7.286685 5.975995 4.404509 3.778795 2.422221 28 C 7.450115 6.306029 5.208862 4.267805 2.792601 29 C 6.486130 5.516871 4.957506 3.765376 2.422497 30 C 5.124155 4.130340 3.776470 2.486068 1.400826 31 C 8.830689 7.726522 6.622717 5.705709 4.230515 32 H 6.296548 7.324842 9.051769 9.462700 10.891161 33 H 5.004226 6.456256 8.791098 8.601125 9.774761 34 H 2.957803 3.053304 4.256111 4.662592 6.006905 35 H 4.884533 5.290031 6.706018 6.302918 7.011593 36 H 1.085515 2.132786 4.487766 3.915237 4.949048 37 H 4.931282 3.482703 1.080099 2.213592 2.947513 38 H 6.302179 4.846387 2.716968 2.736117 2.163108 39 H 8.232914 6.871322 5.064995 4.654489 3.406367 40 H 6.945974 6.153610 5.901482 4.635260 3.406824 41 H 4.464749 3.730815 4.045262 2.677187 2.147296 42 H 2.751389 4.143463 6.476919 6.202067 7.348241 43 H 3.088174 4.117980 6.093897 6.143296 7.421961 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415946 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912150 13.231727 13.614572 12.742873 11.368146 33 H 11.064307 12.184802 12.158871 11.007385 9.758397 34 H 6.903591 8.188218 8.664677 7.980620 6.655857 35 H 8.073971 8.937087 8.866035 7.918243 6.934308 36 H 6.279622 7.341892 7.314916 6.218843 4.926294 37 H 2.908183 4.245200 5.286810 5.319351 4.321038 38 H 1.084412 2.132372 3.385306 3.874957 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874802 3.409084 2.155670 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626715 9.738920 9.746275 8.644114 7.374165 43 H 8.543151 9.755054 9.981920 9.051189 7.732852 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448416 4.169070 0.000000 34 H 10.061747 5.527237 6.130954 0.000000 35 H 9.992878 7.849654 7.017670 4.186072 0.000000 36 H 8.633561 6.862098 4.857733 3.968876 5.133729 37 H 6.629239 9.746040 9.767417 4.952518 7.506941 38 H 4.585854 11.765829 11.286095 6.767682 8.398736 39 H 2.674226 14.043808 13.169421 8.954051 9.821928 40 H 2.674246 13.218576 11.182784 8.615370 8.126243 41 H 4.599750 10.742183 8.866454 6.286077 6.313986 42 H 11.053980 5.194374 2.568139 4.800214 6.249705 43 H 11.343247 4.809710 3.514598 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559840 0.000000 38 H 6.639172 2.235954 0.000000 39 H 8.346290 4.693904 2.458674 0.000000 40 H 6.532958 6.343179 4.959135 4.302032 0.000000 41 H 4.108924 4.797111 4.296791 4.958085 2.482184 42 H 2.485609 7.481125 8.871748 10.715962 8.898139 43 H 3.242775 6.967322 8.597006 10.638696 9.472793 41 42 43 41 H 0.000000 42 H 6.538507 0.000000 43 H 7.079456 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637324 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664052424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000164 -0.000123 0.000081 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. B after Tr= 0.000242 -0.000168 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3291 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000491 -0.000000034 -0.000001145 2 9 0.000000359 0.000002140 -0.000000019 3 9 0.000000737 0.000001169 0.000001003 4 8 -0.000000258 0.000000901 -0.000000795 5 1 -0.000000189 0.000001164 -0.000001016 6 7 0.000000396 0.000002282 0.000000121 7 7 0.000000005 0.000001744 -0.000000578 8 7 0.000000095 0.000001283 -0.000000004 9 7 -0.000000051 -0.000000561 0.000000111 10 7 -0.000000194 -0.000003568 0.000000676 11 6 0.000000113 0.000002243 -0.000000389 12 6 0.000000373 0.000001560 0.000000280 13 6 0.000000126 0.000000606 -0.000000085 14 6 -0.000000212 0.000000367 -0.000000151 15 6 0.000000495 0.000000908 0.000000012 16 6 -0.000000011 0.000001326 -0.000000138 17 6 0.000000271 0.000001697 0.000000206 18 6 0.000000632 0.000001520 0.000000951 19 6 0.000000466 0.000001635 0.000001254 20 6 0.000000349 0.000000901 0.000000937 21 6 0.000000036 0.000000113 0.000000116 22 6 -0.000000141 -0.000000276 -0.000000340 23 6 -0.000000565 -0.000000833 -0.000001070 24 6 -0.000000313 -0.000000998 -0.000000520 25 6 -0.000000369 -0.000001537 -0.000000087 26 6 -0.000000453 -0.000001958 -0.000000687 27 6 -0.000000437 -0.000002133 -0.000000233 28 6 -0.000000240 -0.000002783 0.000000237 29 6 -0.000000092 -0.000002295 0.000000663 30 6 -0.000000035 -0.000001810 0.000000440 31 6 -0.000000189 -0.000003148 0.000000473 32 1 0.000000045 0.000002701 -0.000000787 33 1 0.000000510 0.000001413 0.000000840 34 1 -0.000000053 0.000001259 -0.000000622 35 1 0.000000707 0.000001593 0.000001116 36 1 0.000000138 -0.000000173 0.000000494 37 1 -0.000000811 -0.000000710 -0.000001268 38 1 -0.000000567 -0.000001807 -0.000001235 39 1 -0.000000574 -0.000002626 -0.000000729 40 1 0.000000133 -0.000002467 0.000001167 41 1 0.000000142 -0.000001521 0.000000663 42 1 0.000000230 0.000000407 0.000000486 43 1 -0.000000109 0.000000307 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000073 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 109 DE= 2.96D-11 DEPred=-6.63D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 5.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 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 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00012 0.00107 0.00171 0.00268 0.00659 Eigenvalues --- 0.01025 0.01234 0.01533 0.01569 0.01715 Eigenvalues --- 0.01803 0.01840 0.01932 0.02019 0.02074 Eigenvalues --- 0.02098 0.02123 0.02148 0.02167 0.02184 Eigenvalues --- 0.02201 0.02212 0.02224 0.02330 0.02375 Eigenvalues --- 0.02456 0.02518 0.02583 0.02641 0.02821 Eigenvalues --- 0.03223 0.03416 0.04124 0.05258 0.05520 Eigenvalues --- 0.05842 0.05965 0.06621 0.06782 0.07488 Eigenvalues --- 0.07801 0.08531 0.09176 0.10046 0.12120 Eigenvalues --- 0.13169 0.14709 0.15291 0.15706 0.15973 Eigenvalues --- 0.16004 0.16013 0.16023 0.16116 0.16224 Eigenvalues --- 0.16950 0.17061 0.17973 0.19360 0.20423 Eigenvalues --- 0.21887 0.22286 0.22729 0.22795 0.23638 Eigenvalues --- 0.23961 0.24150 0.24503 0.24841 0.24956 Eigenvalues --- 0.25330 0.25805 0.27185 0.28387 0.29108 Eigenvalues --- 0.29782 0.30659 0.31076 0.32389 0.32729 Eigenvalues --- 0.33478 0.33619 0.34291 0.34575 0.35006 Eigenvalues --- 0.35067 0.35265 0.35378 0.35396 0.35448 Eigenvalues --- 0.35502 0.35567 0.35685 0.35959 0.36056 Eigenvalues --- 0.36382 0.37563 0.38834 0.39899 0.42388 Eigenvalues --- 0.42817 0.42905 0.45843 0.46088 0.46701 Eigenvalues --- 0.47052 0.47624 0.48439 0.49465 0.50179 Eigenvalues --- 0.51212 0.52062 0.52447 0.53373 0.54185 Eigenvalues --- 0.55331 0.56417 0.57289 0.58618 0.61394 Eigenvalues --- 0.64860 0.69264 1.30147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.24992745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20947 0.79053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020348 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 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 -0.00000 -0.00000 0.00001 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00002 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00001 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09793 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25194 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 0.00000 -0.00000 2.20885 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 -0.00000 0.00001 0.00000 -0.00849 D4 3.13791 0.00000 -0.00002 -0.00001 -0.00003 3.13788 D5 -0.89811 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00000 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00001 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22520 D23 2.30569 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15227 0.00000 0.00001 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00001 -3.13647 D28 -0.00038 -0.00000 -0.00001 0.00001 0.00000 -0.00038 D29 -3.13971 -0.00000 0.00000 0.00002 0.00002 -3.13969 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00002 0.00001 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00001 0.00000 -2.55995 D41 2.45052 0.00000 -0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00002 -0.00002 0.07447 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 0.00000 -0.00002 -0.00002 -2.39754 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00001 0.00000 -0.00001 0.28797 D49 -0.27982 0.00000 -0.00000 -0.00000 -0.00000 -0.27982 D50 2.87683 0.00000 -0.00000 0.00001 0.00000 2.87683 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00001 0.00000 -0.00000 -0.82525 D53 0.05977 0.00000 0.00001 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00001 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22668 0.00000 0.00000 0.00001 0.00001 1.22669 D58 -2.05117 0.00000 0.00001 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00001 0.00001 -2.55907 D61 2.32201 -0.00000 -0.00000 -0.00000 -0.00001 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00001 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00001 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00001 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00001 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00001 0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00001 0.00000 -0.25173 D75 -0.11253 -0.00000 -0.00004 0.00013 0.00009 -0.11243 D76 3.01609 -0.00000 -0.00004 0.00013 0.00009 3.01618 D77 1.20740 -0.00000 -0.00004 0.00012 0.00009 1.20748 D78 -1.94717 -0.00000 -0.00004 0.00012 0.00008 -1.94709 D79 -2.72965 -0.00000 -0.00004 0.00011 0.00008 -2.72957 D80 0.39897 -0.00000 -0.00004 0.00011 0.00008 0.39905 D81 0.00697 0.00000 0.00001 -0.00001 -0.00000 0.00696 D82 -3.13709 0.00000 -0.00000 -0.00002 -0.00003 -3.13711 D83 -3.13998 0.00000 0.00003 0.00000 0.00003 -3.13995 D84 -0.00085 0.00000 0.00002 -0.00001 0.00001 -0.00084 D85 -3.11835 0.00000 0.00022 0.00003 0.00024 -3.11811 D86 0.02424 0.00000 0.00022 0.00003 0.00025 0.02449 D87 0.02581 0.00000 0.00023 0.00004 0.00027 0.02608 D88 -3.11479 0.00000 0.00023 0.00005 0.00028 -3.11451 D89 -3.13904 -0.00000 0.00001 0.00001 0.00002 -3.13901 D90 0.00424 0.00000 0.00003 0.00001 0.00004 0.00427 D91 0.00157 0.00000 0.00001 0.00000 0.00001 0.00158 D92 -3.13835 0.00000 0.00003 -0.00000 0.00003 -3.13832 D93 3.13947 -0.00000 -0.00001 -0.00001 -0.00002 3.13945 D94 -0.00161 0.00000 -0.00001 -0.00001 -0.00001 -0.00163 D95 -0.00115 -0.00000 -0.00001 -0.00000 -0.00001 -0.00116 D96 3.14096 -0.00000 -0.00001 0.00000 -0.00001 3.14095 D97 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13909 -0.00000 -0.00002 0.00000 -0.00002 3.13907 D100 -0.00164 -0.00000 -0.00001 -0.00000 -0.00001 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00001 -0.00000 -0.00001 3.14042 D104 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D105 0.00070 -0.00000 0.00000 0.00000 0.00001 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00001 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001128 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-8.542785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663021 5.297777 7.303346 2 9 0 -1.115648 7.886430 3.840041 3 9 0 3.871910 9.625119 3.880117 4 8 0 3.127803 5.625966 4.908642 5 1 0 3.270899 5.387741 3.971021 6 7 0 5.251936 7.466625 0.949425 7 7 0 4.356731 6.059002 2.460620 8 7 0 4.951622 7.099766 3.082249 9 7 0 2.052733 7.546111 8.478882 10 7 0 -0.381991 9.414994 15.449692 11 6 0 4.559726 6.325068 1.182898 12 6 0 5.476975 7.928114 2.167992 13 6 0 4.940491 7.187564 4.534515 14 6 0 3.542902 6.931869 5.064712 15 6 0 2.414190 8.001710 4.925951 16 6 0 1.062423 7.494070 4.595393 17 6 0 0.109819 8.335942 4.151239 18 6 0 0.327191 9.769178 4.247299 19 6 0 1.611826 10.168336 4.193404 20 6 0 2.643356 9.340762 4.360107 21 6 0 3.073961 7.582618 6.296131 22 6 0 2.299844 6.919766 7.366363 23 6 0 1.022930 5.519365 8.877817 24 6 0 1.327139 6.766001 9.352738 25 6 0 0.954287 7.320365 10.668110 26 6 0 0.241100 6.558320 11.603414 27 6 0 -0.105504 7.092094 12.834188 28 6 0 0.262260 8.406757 13.145905 29 6 0 0.975518 9.178436 12.222334 30 6 0 1.316586 8.633870 10.993315 31 6 0 -0.094701 8.965180 14.421969 32 1 0 4.195588 5.673700 0.401685 33 1 0 5.998564 8.836138 2.433780 34 1 0 0.841153 6.442111 4.726941 35 1 0 -0.509860 10.399844 4.541707 36 1 0 3.695379 8.382402 6.686678 37 1 0 0.469986 4.725107 9.357421 38 1 0 -0.047487 5.538280 11.374974 39 1 0 -0.657207 6.498873 13.554557 40 1 0 1.257259 10.195672 12.470127 41 1 0 1.868391 9.222179 10.270113 42 1 0 5.320315 8.165718 4.818285 43 1 0 5.591586 6.411060 4.944902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139709 0.000000 3 F 5.943364 5.282081 0.000000 4 O 2.826287 4.925290 4.195805 0.000000 5 H 3.701047 5.049990 4.280753 0.977937 0.000000 6 N 7.612918 7.005571 3.892624 4.855447 4.168490 7 N 5.593526 5.932051 3.868748 2.773193 1.977608 8 N 5.646213 6.164808 2.860031 2.972224 2.558471 9 N 2.566860 5.627904 5.364729 4.193965 5.144249 10 N 9.353957 11.732806 12.328620 11.738360 12.701270 11 C 6.848804 6.458184 4.317224 4.052200 3.211431 12 C 6.916413 6.801482 2.896106 4.281315 3.817221 13 C 4.688233 6.135758 2.740762 2.421652 2.518814 14 C 3.348984 4.910509 2.960591 1.379148 1.911669 15 C 3.677977 3.694895 2.419539 2.480666 2.911817 16 C 3.537998 2.338481 3.598083 2.802451 3.115097 17 C 4.645284 1.341892 3.986077 4.126240 4.326291 18 C 5.578288 2.406737 3.566596 5.044502 5.285710 19 C 5.778989 3.573665 2.345466 4.841785 5.065182 20 C 5.096023 4.063947 1.349293 3.786197 4.021390 21 C 2.868054 4.865954 3.262768 2.399273 3.203498 22 C 1.743664 5.003496 4.684467 2.898245 3.849466 23 C 1.713994 5.962859 7.067595 4.494018 5.398827 24 C 2.543327 6.132895 6.678322 4.928697 5.885633 25 C 3.989336 7.157344 7.739590 6.384874 7.345251 26 C 4.701214 7.992159 9.068481 7.349987 8.294779 27 C 6.077620 9.085485 10.119852 8.684358 9.636422 28 C 6.764865 9.421703 10.018423 9.154050 10.116564 29 C 6.303064 8.735278 8.842013 8.410853 9.366018 30 C 4.986523 7.592349 7.622981 7.025043 7.979305 31 C 8.198429 10.685655 11.282737 10.584813 11.547625 32 H 7.361259 6.702813 5.274274 4.631966 3.698241 33 H 7.418194 7.313790 2.690175 4.967033 4.657758 34 H 2.936466 2.588768 4.475951 2.434723 2.754410 35 H 6.195091 2.678911 4.498645 6.013081 6.304046 36 H 3.745086 5.612068 3.074458 3.328888 4.064845 37 H 2.443462 6.553601 8.098399 5.259959 6.107168 38 H 4.422876 7.964295 9.393445 7.204415 8.114978 39 H 6.775229 9.823813 11.130188 9.478402 10.416755 40 H 7.130894 9.243466 8.997233 9.030902 9.970243 41 H 4.923903 7.213497 6.708837 6.577555 7.506564 42 H 5.270334 6.515872 2.260064 3.356429 3.554591 43 H 4.715430 6.955891 3.797529 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142184 0.000000 10 N 15.677851 14.227936 13.666065 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810720 15.411347 12 C 1.322316 2.198671 1.340903 7.190180 14.592527 13 C 3.609397 2.432174 1.454960 4.901605 12.346309 14 C 4.488023 2.864526 2.437794 3.775507 11.376225 15 C 4.914456 3.691265 3.263633 3.600214 10.980215 16 C 5.553904 4.179610 4.191772 4.008106 11.117197 17 C 6.119533 5.106751 5.110179 4.809079 11.360514 18 C 6.358524 5.761494 5.465205 5.081911 11.230405 19 C 5.574320 5.236761 4.669585 5.043390 11.456301 20 C 4.685064 4.160968 3.461658 4.531437 11.495092 21 C 5.774452 4.321810 3.753371 2.410112 9.954340 22 C 7.084560 5.388692 5.041622 1.300412 8.874605 23 C 9.194330 7.251610 7.177806 2.308104 7.767836 24 C 9.301106 7.561717 7.250332 1.377927 6.863755 25 C 10.627512 8.973881 8.577449 2.459728 5.388566 26 C 11.808513 10.038846 9.751535 3.744389 4.831426 27 C 13.041856 11.339741 10.985212 4.881885 3.509013 28 C 13.211164 11.681266 11.179245 5.072239 2.595965 29 C 12.177706 10.791410 10.181916 4.223542 3.509221 30 C 10.850307 9.416969 8.840358 2.836812 4.832661 31 C 14.571947 13.089499 12.551271 6.476536 1.158051 32 H 2.151853 2.100866 3.129006 8.563811 16.167684 33 H 2.153213 3.226270 2.128753 7.333281 14.507258 34 H 5.896970 4.200270 4.475877 4.094363 11.194262 35 H 7.396387 6.845256 6.545863 5.496546 10.953101 36 H 6.014781 4.867765 4.026811 2.570926 9.720165 37 H 10.053724 8.028196 8.068572 3.351863 7.735417 38 H 11.853036 9.956606 9.808089 4.102397 5.634193 39 H 13.955066 12.182302 11.894926 5.848329 3.488702 40 H 12.495267 11.265389 10.552971 4.856231 3.489184 41 H 10.070033 8.785539 8.104094 2.460019 5.650614 42 H 3.932110 3.305349 2.070268 4.945804 12.128635 43 H 4.146494 2.796510 2.086467 5.128435 12.452223 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622723 1.516490 0.000000 15 C 4.628705 4.122184 2.682956 1.561347 0.000000 16 C 5.024224 5.056574 3.890638 2.586331 1.481297 17 C 5.714572 5.736371 4.980067 3.819936 2.453980 18 C 6.258339 5.850924 5.294314 4.365694 2.817814 19 C 5.702980 4.905126 4.481224 3.868197 2.423774 20 C 4.781375 3.851017 3.153333 2.666162 1.471651 21 C 5.471205 4.789089 2.596785 1.469616 1.577444 22 C 6.610293 6.175271 3.881248 2.615900 2.671944 23 C 8.507048 8.406089 6.082306 4.783847 4.869793 24 C 8.797178 8.378079 6.037326 4.829522 4.722827 25 C 10.196031 9.647593 7.316313 6.184652 5.963886 26 C 11.282380 10.877403 8.511731 7.334580 7.168975 27 C 12.573991 12.067755 9.713688 8.584945 8.349638 28 C 12.880808 12.162933 9.875643 8.845541 8.506616 29 C 11.952297 11.086758 8.876212 7.929065 7.529386 30 C 10.587390 9.782293 7.545899 6.557562 6.198166 31 C 14.279597 13.501075 11.237207 10.243279 9.869000 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872352 4.071648 4.444651 34 H 5.138261 5.499751 4.171007 2.766478 2.224050 35 H 7.320253 6.898272 6.326541 5.359595 3.801152 36 H 5.938966 4.878420 2.758577 2.181299 2.210550 37 H 9.279477 9.328294 7.022075 5.721885 5.844141 38 H 11.212666 10.999977 8.625076 7.392726 7.329273 39 H 13.427753 13.012485 10.638123 9.481870 9.281424 40 H 12.381010 11.361417 9.251424 8.409325 7.941445 41 H 9.910299 8.963305 6.817224 5.928381 5.508857 42 H 4.145182 2.665530 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635647 3.735532 4.064911 3.639401 2.650412 22 C 3.088577 4.139902 4.662517 4.592847 3.875151 23 C 4.715949 5.577402 6.323500 6.625968 6.135028 24 C 4.820010 5.567960 6.007035 6.186732 5.769592 25 C 6.076163 6.649371 6.900489 7.103880 6.835632 26 C 7.117764 7.662382 8.026795 8.355798 8.122704 27 C 8.330869 8.774231 9.004924 9.331432 9.188187 28 C 8.636233 8.996237 9.002533 9.223436 9.150533 29 C 7.811201 8.160993 8.023122 8.114709 8.038822 30 C 6.503626 6.954068 6.912059 6.977144 6.801432 31 C 10.003234 10.292020 10.215102 10.439510 10.434515 32 H 5.542352 6.151438 6.821011 6.422984 5.614791 33 H 5.553306 6.154444 6.026930 4.910651 3.901640 34 H 1.082997 2.110184 3.400527 3.842311 3.432883 35 H 3.304311 2.190013 1.088609 2.162513 3.331277 36 H 3.477796 4.391680 4.383880 3.707717 2.727295 37 H 5.540312 6.346037 7.181671 7.589441 7.141496 38 H 7.142810 7.748162 8.297267 8.704349 8.420682 39 H 9.176827 9.611740 9.914080 10.307504 10.173886 40 H 8.327547 8.601111 8.286243 8.284359 8.271914 41 H 5.986517 6.427955 6.240897 6.155276 5.961779 42 H 4.316300 5.255778 5.275263 4.260733 2.959184 43 H 4.669945 5.863859 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614014 2.217090 1.368282 0.000000 25 C 4.865798 3.587832 2.540366 1.475310 0.000000 26 C 6.102585 4.724582 3.019862 2.507619 1.401479 27 C 7.286686 5.975994 4.404510 3.778795 2.422222 28 C 7.450119 6.306030 5.208861 4.267806 2.792601 29 C 6.486137 5.516873 4.957503 3.765376 2.422497 30 C 5.124162 4.130343 3.776468 2.486069 1.400827 31 C 8.830693 7.726523 6.622716 5.705709 4.230515 32 H 6.296547 7.324838 9.051762 9.462689 10.891144 33 H 5.004235 6.456267 8.791105 8.601143 9.774788 34 H 2.957794 3.053274 4.256087 4.662520 6.006798 35 H 4.884520 5.289996 6.705995 6.302809 7.011400 36 H 1.085515 2.132790 4.487767 3.915251 4.949071 37 H 4.931283 3.482704 1.080099 2.213591 2.947510 38 H 6.302174 4.846384 2.716973 2.736117 2.163108 39 H 8.232913 6.871321 5.064997 4.654489 3.406367 40 H 6.945983 6.153613 5.901478 4.635260 3.406824 41 H 4.464761 3.730821 4.045259 2.677189 2.147297 42 H 2.751389 4.143469 6.476921 6.202090 7.348283 43 H 3.088172 4.117987 6.093895 6.143331 7.422027 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722521 32 H 11.912148 13.231718 13.614545 12.742832 11.368108 33 H 11.064314 12.184819 12.158914 11.007450 9.758457 34 H 6.903583 8.188168 8.664521 7.980379 6.655621 35 H 8.073968 8.936999 8.865709 7.917716 6.933817 36 H 6.279619 7.341899 7.314952 6.218906 4.926359 37 H 2.908186 4.245200 5.286805 5.319345 4.321032 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148824 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147161 1.083336 42 H 8.626710 9.738936 9.746347 8.644235 7.374280 43 H 8.543136 9.755074 9.982033 9.051380 7.733034 31 32 33 34 35 31 C 0.000000 32 H 15.026935 0.000000 33 H 13.448465 4.169070 0.000000 34 H 10.061574 5.527253 6.130974 0.000000 35 H 9.992507 7.849679 7.017700 4.186071 0.000000 36 H 8.633601 6.862100 4.857745 3.968867 5.133713 37 H 6.629234 9.746032 9.767424 4.952496 7.506920 38 H 4.585854 11.765844 11.286078 6.767787 8.398937 39 H 2.674226 14.043809 13.169426 8.954055 9.821952 40 H 2.674246 13.218521 11.182869 8.615062 8.125530 41 H 4.599749 10.742133 8.866537 6.285758 6.313288 42 H 11.054062 5.194375 2.568142 4.800215 6.249701 43 H 11.343377 4.809712 3.514594 4.755532 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235967 0.000000 39 H 8.346283 4.693907 2.458674 0.000000 40 H 6.533043 6.343171 4.959135 4.302033 0.000000 41 H 4.109029 4.797104 4.296792 4.958085 2.482183 42 H 2.485611 7.481127 8.871691 10.715950 8.898304 43 H 3.242773 6.967320 8.596902 10.638669 9.473051 41 42 43 41 H 0.000000 42 H 6.538679 0.000000 43 H 7.079721 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276448 0.0637333 0.0619465 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3695447863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000102 0.000103 -0.000062 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000000123 -0.000001322 2 9 0.000000162 0.000001977 -0.000000048 3 9 0.000000319 0.000001013 0.000001053 4 8 -0.000000190 0.000000812 -0.000000766 5 1 -0.000000238 0.000001203 -0.000000960 6 7 0.000000480 0.000002274 -0.000000069 7 7 0.000000023 0.000001713 -0.000000447 8 7 0.000000162 0.000001081 -0.000000271 9 7 -0.000000291 -0.000000415 0.000000425 10 7 -0.000000146 -0.000003593 0.000000609 11 6 0.000000105 0.000002444 -0.000000223 12 6 0.000000229 0.000001549 0.000000545 13 6 -0.000000139 0.000000652 -0.000000037 14 6 0.000000124 0.000000439 -0.000000260 15 6 0.000000201 0.000001067 0.000000117 16 6 -0.000000085 0.000001277 -0.000000179 17 6 0.000000501 0.000001824 0.000000298 18 6 0.000000543 0.000001474 0.000000751 19 6 0.000000615 0.000001623 0.000001247 20 6 0.000000858 0.000001043 0.000000946 21 6 0.000000021 0.000000048 0.000000164 22 6 -0.000000252 -0.000000540 -0.000000409 23 6 -0.000000668 -0.000000588 -0.000000900 24 6 -0.000000140 -0.000000862 -0.000000642 25 6 -0.000000394 -0.000001337 0.000000012 26 6 -0.000000293 -0.000002024 -0.000001124 27 6 -0.000000541 -0.000001931 -0.000000036 28 6 -0.000000194 -0.000003092 -0.000000016 29 6 -0.000000117 -0.000002098 0.000000697 30 6 -0.000000077 -0.000002329 0.000000210 31 6 -0.000000319 -0.000002969 0.000000938 32 1 0.000000077 0.000002689 -0.000000801 33 1 0.000000531 0.000001430 0.000000828 34 1 -0.000000072 0.000001227 -0.000000675 35 1 0.000000693 0.000001620 0.000001154 36 1 0.000000155 -0.000000108 0.000000491 37 1 -0.000000813 -0.000000709 -0.000001237 38 1 -0.000000511 -0.000001842 -0.000001303 39 1 -0.000000599 -0.000002585 -0.000000721 40 1 0.000000176 -0.000002513 0.000001219 41 1 0.000000257 -0.000001487 0.000000618 42 1 0.000000215 0.000000430 0.000000467 43 1 -0.000000003 0.000000237 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000140 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 110 DE= 3.14D-11 DEPred=-8.54D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 5.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00007 0.00163 0.00210 0.00329 0.00689 Eigenvalues --- 0.01043 0.01211 0.01551 0.01571 0.01712 Eigenvalues --- 0.01805 0.01836 0.01944 0.02006 0.02081 Eigenvalues --- 0.02099 0.02123 0.02146 0.02168 0.02180 Eigenvalues --- 0.02185 0.02208 0.02227 0.02330 0.02391 Eigenvalues --- 0.02453 0.02519 0.02582 0.02637 0.02843 Eigenvalues --- 0.03251 0.03436 0.04171 0.05245 0.05525 Eigenvalues --- 0.05861 0.05971 0.06661 0.06775 0.07463 Eigenvalues --- 0.07852 0.08489 0.09153 0.09947 0.12299 Eigenvalues --- 0.13205 0.14566 0.15421 0.15748 0.15959 Eigenvalues --- 0.16002 0.16004 0.16024 0.16098 0.16230 Eigenvalues --- 0.16960 0.17152 0.17998 0.19445 0.20424 Eigenvalues --- 0.22003 0.22322 0.22732 0.22971 0.23853 Eigenvalues --- 0.23934 0.24125 0.24511 0.24853 0.24990 Eigenvalues --- 0.25314 0.25818 0.27128 0.28607 0.29345 Eigenvalues --- 0.29921 0.30893 0.31257 0.32533 0.32666 Eigenvalues --- 0.33529 0.33622 0.34382 0.34687 0.35010 Eigenvalues --- 0.35082 0.35266 0.35378 0.35396 0.35449 Eigenvalues --- 0.35518 0.35607 0.35678 0.35975 0.36061 Eigenvalues --- 0.36557 0.37630 0.38848 0.39980 0.42419 Eigenvalues --- 0.42900 0.44221 0.45862 0.46136 0.46785 Eigenvalues --- 0.47024 0.47734 0.48839 0.49642 0.50194 Eigenvalues --- 0.51037 0.52033 0.52424 0.52972 0.54060 Eigenvalues --- 0.55425 0.56550 0.57434 0.58687 0.61317 Eigenvalues --- 0.64842 0.69284 1.30023 Eigenvalue 1 is 6.51D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50919 -0.50680 -0.48002 -0.47763 -0.06175 D92 D83 D4 D99 D84 1 -0.05937 -0.05934 0.04968 0.04558 -0.03135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.13177987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91333 0.08667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00001 -0.00001 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12835 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00849 -0.00000 -0.00000 -0.00001 -0.00001 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00002 -0.00002 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00002 -0.00002 0.15226 D25 -1.92465 0.00000 -0.00000 -0.00001 -0.00002 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00001 -0.00002 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81833 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00001 -0.00001 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 -0.00001 -0.00001 -0.06959 D43 0.07447 -0.00000 0.00000 0.00001 0.00001 0.07448 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39754 -0.00000 0.00000 0.00001 0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28797 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87683 -0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82525 0.00000 0.00000 -0.00001 -0.00001 -0.82526 D53 0.05978 0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00001 0.00001 -0.26980 D72 2.65755 0.00000 0.00000 0.00001 0.00001 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11243 -0.00000 -0.00001 -0.00008 -0.00009 -0.11253 D76 3.01618 -0.00000 -0.00001 -0.00008 -0.00009 3.01609 D77 1.20748 -0.00000 -0.00001 -0.00008 -0.00009 1.20740 D78 -1.94709 -0.00000 -0.00001 -0.00008 -0.00008 -1.94717 D79 -2.72957 -0.00000 -0.00001 -0.00008 -0.00008 -2.72965 D80 0.39905 -0.00000 -0.00001 -0.00007 -0.00008 0.39897 D81 0.00696 0.00000 0.00000 0.00001 0.00001 0.00697 D82 -3.13711 0.00000 0.00000 0.00002 0.00002 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00084 0.00000 -0.00000 0.00001 0.00001 -0.00083 D85 -3.11811 0.00000 -0.00002 0.00002 -0.00001 -3.11811 D86 0.02449 -0.00000 -0.00002 0.00001 -0.00001 0.02448 D87 0.02608 -0.00000 -0.00002 0.00001 -0.00002 0.02606 D88 -3.11451 -0.00000 -0.00002 0.00000 -0.00002 -3.11454 D89 -3.13901 -0.00000 -0.00000 -0.00001 -0.00001 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00001 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00001 0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D94 -0.00163 0.00000 0.00000 0.00000 0.00001 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-7.102986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662865 5.297846 7.303299 2 9 0 -1.115646 7.886341 3.839852 3 9 0 3.871871 9.625130 3.880104 4 8 0 3.127804 5.625979 4.908670 5 1 0 3.270934 5.387738 3.971059 6 7 0 5.252016 7.466621 0.949485 7 7 0 4.356810 6.058993 2.460675 8 7 0 4.951655 7.099782 3.082306 9 7 0 2.052679 7.546141 8.478878 10 7 0 -0.381773 9.414915 15.449810 11 6 0 4.559833 6.325047 1.182955 12 6 0 5.477008 7.928132 2.168052 13 6 0 4.940475 7.187604 4.534570 14 6 0 3.542874 6.931894 5.064726 15 6 0 2.414144 8.001709 4.925906 16 6 0 1.062400 7.494037 4.595301 17 6 0 0.109798 8.335883 4.151095 18 6 0 0.327136 9.769125 4.247142 19 6 0 1.611766 10.168310 4.193296 20 6 0 2.643305 9.340757 4.360050 21 6 0 3.073879 7.582657 6.296116 22 6 0 2.299752 6.919809 7.366342 23 6 0 1.022798 5.519428 8.877781 24 6 0 1.327068 6.766040 9.352727 25 6 0 0.954270 7.320381 10.668122 26 6 0 0.241062 6.558342 11.603415 27 6 0 -0.105483 7.092092 12.834216 28 6 0 0.262363 8.406722 13.145972 29 6 0 0.975643 9.178395 12.222412 30 6 0 1.316652 8.633854 10.993365 31 6 0 -0.094535 8.965119 14.422065 32 1 0 4.195735 5.673656 0.401742 33 1 0 5.998563 8.836176 2.433841 34 1 0 0.841146 6.442075 4.726851 35 1 0 -0.509941 10.399777 4.541502 36 1 0 3.695268 8.382462 6.686668 37 1 0 0.469830 4.725181 9.357378 38 1 0 -0.047584 5.538326 11.374944 39 1 0 -0.657201 6.498876 13.554577 40 1 0 1.257448 10.195605 12.470235 41 1 0 1.868475 9.222156 10.270171 42 1 0 5.320272 8.165770 4.818336 43 1 0 5.591571 6.411119 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826298 4.925289 4.195807 0.000000 5 H 3.701052 5.049982 4.280759 0.977937 0.000000 6 N 7.612919 7.005534 3.892620 4.855449 4.168495 7 N 5.593540 5.932041 3.868757 2.773200 1.977617 8 N 5.646228 6.164795 2.860035 2.972227 2.558476 9 N 2.566861 5.628018 5.364735 4.193960 5.144248 10 N 9.353954 11.733126 12.328658 11.738347 12.701266 11 C 6.848808 6.458158 4.317228 4.052204 3.211438 12 C 6.916419 6.801452 2.896098 4.281315 3.817224 13 C 4.688259 6.135753 2.740762 2.421652 2.518815 14 C 3.348993 4.910509 2.960590 1.379148 1.911669 15 C 3.677947 3.694894 2.419539 2.480665 2.911815 16 C 3.537946 2.338481 3.598082 2.802451 3.115091 17 C 4.645220 1.341892 3.986074 4.126240 4.326286 18 C 5.578226 2.406737 3.566595 5.044503 5.285709 19 C 5.778940 3.573665 2.345466 4.841786 5.065184 20 C 5.095989 4.063945 1.349293 3.786198 4.021392 21 C 2.868055 4.865961 3.262761 2.399271 3.203497 22 C 1.743664 5.003525 4.684462 2.898243 3.849465 23 C 1.713995 5.962881 7.067587 4.494023 5.398831 24 C 2.543326 6.133002 6.678325 4.928694 5.885633 25 C 3.989335 7.157523 7.739603 6.384867 7.345250 26 C 4.701210 7.992318 9.068489 7.349978 8.294775 27 C 6.077616 9.085694 10.119869 8.684348 9.636419 28 C 6.764861 9.421973 10.018452 9.154039 10.116561 29 C 6.303063 8.735571 8.842048 8.410842 9.366016 30 C 4.986522 7.592602 7.623009 7.025033 7.979303 31 C 8.198426 10.685956 11.282772 10.584801 11.547622 32 H 7.361261 6.702787 5.274281 4.631971 3.698247 33 H 7.418199 7.313756 2.690157 4.967031 4.657759 34 H 2.936420 2.588766 4.475949 2.434722 2.754399 35 H 6.195023 2.678909 4.498645 6.013081 6.304043 36 H 3.745097 5.612075 3.074445 3.328886 4.064845 37 H 2.443464 6.553606 8.098390 5.259968 6.107176 38 H 4.422868 7.964392 9.393441 7.204406 8.114971 39 H 6.775224 9.824007 11.130202 9.478392 10.416751 40 H 7.130893 9.243797 8.997278 9.030890 9.970242 41 H 4.923902 7.213763 6.708871 6.577544 7.506562 42 H 5.270356 6.515869 2.260061 3.356428 3.554592 43 H 4.715477 6.955887 3.797528 2.586099 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181311 6.613577 6.142173 0.000000 10 N 15.677847 14.227931 13.666033 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190165 14.592496 13 C 3.609397 2.432173 1.454960 4.901580 12.346243 14 C 4.488018 2.864529 2.437794 3.775502 11.376213 15 C 4.914444 3.691268 3.263632 3.600252 10.980295 16 C 5.553882 4.179607 4.191765 4.008184 11.117364 17 C 6.119504 5.106746 5.110169 4.809177 11.360763 18 C 6.358499 5.761494 5.465199 5.082003 11.230664 19 C 5.574303 5.236767 4.669585 5.043450 11.456479 20 C 4.685052 4.160973 3.461658 4.531471 11.495189 21 C 5.774445 4.321813 3.753370 2.410110 9.954336 22 C 7.084555 5.388697 5.041621 1.300413 8.874604 23 C 9.194331 7.251621 7.177811 2.308104 7.767832 24 C 9.301102 7.561721 7.250323 1.377926 6.863753 25 C 10.627508 8.973882 8.577433 2.459727 5.388564 26 C 11.808508 10.038845 9.751519 3.744386 4.831427 27 C 13.041852 11.339739 10.985192 4.881884 3.509013 28 C 13.211159 11.681263 11.179218 5.072238 2.595965 29 C 12.177701 10.791406 10.181887 4.223541 3.509220 30 C 10.850302 9.416967 8.840333 2.836811 4.832660 31 C 14.571943 13.089495 12.551241 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167714 33 H 2.153213 3.226270 2.128752 7.333257 14.507208 34 H 5.896945 4.200261 4.475867 4.094446 11.194426 35 H 7.396360 6.845255 6.545858 5.496653 10.953428 36 H 6.014773 4.867767 4.026810 2.570904 9.720128 37 H 10.053729 8.028211 8.068582 3.351863 7.735409 38 H 11.853028 9.956604 9.808077 4.102392 5.634196 39 H 13.955061 12.182301 11.894907 5.848328 3.488703 40 H 12.495264 11.265385 10.552938 4.856231 3.489182 41 H 10.070027 8.785535 8.104065 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945773 12.128558 43 H 4.146498 2.796506 2.086466 5.128391 12.452103 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622718 1.516490 0.000000 15 C 4.628700 4.122172 2.682957 1.561347 0.000000 16 C 5.024209 5.056554 3.890636 2.586332 1.481298 17 C 5.714554 5.736345 4.980063 3.819936 2.453979 18 C 6.258325 5.850901 5.294314 4.365695 2.817815 19 C 5.702975 4.905110 4.481225 3.868198 2.423775 20 C 4.781372 3.851004 3.153334 2.666161 1.471651 21 C 5.471203 4.789081 2.596785 1.469616 1.577444 22 C 6.610294 6.175264 3.881245 2.615900 2.671951 23 C 8.507055 8.406088 6.082309 4.783851 4.869793 24 C 8.797182 8.378067 6.037306 4.829519 4.722854 25 C 10.196037 9.647575 7.316278 6.184645 5.963932 26 C 11.282384 10.877386 8.511699 7.334572 7.169011 27 C 12.573997 12.067735 9.713647 8.584937 8.349688 28 C 12.880815 12.162907 9.875588 8.845531 8.506685 29 C 11.952306 11.086730 8.876151 7.929054 7.529467 30 C 10.587397 9.782268 7.545845 6.557553 6.198238 31 C 14.279607 13.501047 11.237146 10.243268 9.869076 32 H 1.080357 3.137542 4.463961 4.873686 5.390915 33 H 3.152845 1.080373 2.872351 4.071640 4.444635 34 H 5.138241 5.499730 4.171005 2.766480 2.224051 35 H 7.320237 6.898250 6.326543 5.359598 3.801154 36 H 5.938963 4.878412 2.758578 2.181299 2.210550 37 H 9.279487 9.328298 7.022084 5.721891 5.844137 38 H 11.212665 10.999961 8.625055 7.392717 7.329287 39 H 13.427759 13.012465 10.638085 9.481862 9.281467 40 H 12.381021 11.361387 9.251354 8.409314 7.941538 41 H 9.910305 8.963277 6.817163 5.928370 5.508939 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901897 3.166361 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735537 4.064915 3.639399 2.650408 22 C 3.088599 4.139925 4.662534 4.592853 3.875153 23 C 4.715961 5.577414 6.323503 6.625963 6.135022 24 C 4.820075 5.568045 6.007111 6.186778 5.769616 25 C 6.076266 6.649513 6.900626 7.103969 6.835681 26 C 7.117849 7.662503 8.026910 8.355869 8.122742 27 C 8.330980 8.774392 9.005082 9.331535 9.188243 28 C 8.636378 8.996450 9.002751 9.223583 9.150614 29 C 7.811364 8.161229 8.023369 8.114880 8.038917 30 C 6.503772 6.954275 6.912273 6.977291 6.801514 31 C 10.003393 10.292255 10.215346 10.439676 10.434607 32 H 5.542338 6.151421 6.820998 6.422981 5.614791 33 H 5.553283 6.154413 6.026901 4.910627 3.901620 34 H 1.082997 2.110183 3.400528 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477802 4.391684 4.383883 3.707713 2.727289 37 H 5.540314 6.346036 7.181660 7.589427 7.141486 38 H 7.142858 7.748231 8.297327 8.704381 8.420695 39 H 9.176928 9.611887 9.914223 10.307596 10.173935 40 H 8.327731 8.601382 8.286534 8.284565 8.272029 41 H 5.986677 6.428181 6.241136 6.155446 5.961875 42 H 4.316299 5.255776 5.275264 4.260734 2.959184 43 H 4.669944 5.863857 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124159 4.130343 3.776466 2.486068 1.400826 31 C 8.830690 7.726521 6.622712 5.705707 4.230513 32 H 6.296547 7.324842 9.051771 9.462700 10.891160 33 H 5.004224 6.456255 8.791098 8.601122 9.774759 34 H 2.957806 3.053306 4.256113 4.662596 6.006907 35 H 4.884527 5.290017 6.705999 6.302899 7.011567 36 H 1.085515 2.132786 4.487765 3.915235 4.949047 37 H 4.931284 3.482704 1.080099 2.213590 2.947506 38 H 6.302167 4.846377 2.716965 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901476 4.635259 3.406823 41 H 4.464758 3.730821 4.045258 2.677187 2.147297 42 H 2.751388 4.143464 6.476921 6.202066 7.348241 43 H 3.088174 4.117982 6.093902 6.143297 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231737 13.614569 12.742858 11.368130 33 H 11.064286 12.184785 12.158872 11.007404 9.758416 34 H 6.903677 8.188284 8.664666 7.980537 6.655765 35 H 8.074110 8.937196 8.865982 7.918025 6.934081 36 H 6.279598 7.341874 7.314919 6.218869 4.926323 37 H 2.908177 4.245192 5.286798 5.319339 4.321028 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626673 9.738887 9.746282 8.644162 7.374216 43 H 8.543081 9.755000 9.981933 9.051269 7.732938 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061731 5.527233 6.130951 0.000000 35 H 9.992814 7.849664 7.017671 4.186072 0.000000 36 H 8.633566 6.862098 4.857732 3.968878 5.133720 37 H 6.629226 9.746045 9.767421 4.952513 7.506907 38 H 4.585855 11.765851 11.286054 6.767847 8.399013 39 H 2.674226 14.043827 13.169394 8.954163 9.822131 40 H 2.674246 13.218551 11.182818 8.615237 8.125895 41 H 4.599750 10.742155 8.866492 6.285909 6.313581 42 H 11.053990 5.194374 2.568139 4.800215 6.249705 43 H 11.343265 4.809711 3.514600 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235954 0.000000 39 H 8.346261 4.693898 2.458677 0.000000 40 H 6.533002 6.343166 4.959136 4.302032 0.000000 41 H 4.108985 4.797101 4.296791 4.958086 2.482185 42 H 2.485610 7.481132 8.871665 10.715905 8.898221 43 H 3.242776 6.967336 8.596868 10.638601 9.472923 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079613 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671824090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000072 0.000028 -0.000023 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1895 10. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1895 10. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000374 -0.000000035 -0.000001177 2 9 0.000000115 0.000002008 -0.000000093 3 9 0.000000642 0.000001122 0.000001092 4 8 -0.000000304 0.000000923 -0.000000798 5 1 -0.000000208 0.000001126 -0.000001034 6 7 0.000000356 0.000002144 0.000000197 7 7 -0.000000081 0.000001652 -0.000000497 8 7 0.000000011 0.000001322 -0.000000246 9 7 -0.000000087 -0.000000870 -0.000000027 10 7 -0.000000203 -0.000003624 0.000000680 11 6 0.000000084 0.000002229 -0.000000494 12 6 0.000000529 0.000001687 0.000000571 13 6 0.000000089 0.000000653 0.000000092 14 6 -0.000000049 0.000000373 -0.000000377 15 6 0.000000342 0.000000916 0.000000192 16 6 0.000000176 0.000001241 -0.000000063 17 6 0.000000514 0.000001815 0.000000227 18 6 0.000000444 0.000001423 0.000000929 19 6 0.000000647 0.000001429 0.000001096 20 6 0.000000479 0.000001227 0.000000868 21 6 -0.000000260 0.000000008 0.000000153 22 6 -0.000000047 -0.000000138 -0.000000325 23 6 -0.000000514 -0.000000763 -0.000001075 24 6 -0.000000264 -0.000000950 -0.000000515 25 6 -0.000000258 -0.000001565 -0.000000173 26 6 -0.000000532 -0.000001863 -0.000000486 27 6 -0.000000424 -0.000002416 -0.000000422 28 6 -0.000000273 -0.000002657 0.000000226 29 6 -0.000000048 -0.000002315 0.000000719 30 6 -0.000000097 -0.000001720 0.000000420 31 6 -0.000000174 -0.000002992 0.000000533 32 1 0.000000050 0.000002705 -0.000000795 33 1 0.000000480 0.000001428 0.000000801 34 1 -0.000000080 0.000001341 -0.000000646 35 1 0.000000723 0.000001697 0.000001218 36 1 0.000000194 -0.000000170 0.000000437 37 1 -0.000000656 -0.000000790 -0.000001488 38 1 -0.000000700 -0.000001682 -0.000001064 39 1 -0.000000644 -0.000002638 -0.000000705 40 1 0.000000147 -0.000002444 0.000001178 41 1 0.000000075 -0.000001552 0.000000798 42 1 0.000000238 0.000000415 0.000000445 43 1 -0.000000058 0.000000299 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 111 DE= -8.23D-11 DEPred=-7.10D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00175 0.00184 0.00285 0.00723 Eigenvalues --- 0.01075 0.01169 0.01535 0.01569 0.01689 Eigenvalues --- 0.01793 0.01828 0.01937 0.02011 0.02079 Eigenvalues --- 0.02100 0.02125 0.02145 0.02162 0.02172 Eigenvalues --- 0.02185 0.02208 0.02224 0.02335 0.02385 Eigenvalues --- 0.02458 0.02515 0.02579 0.02608 0.02833 Eigenvalues --- 0.03247 0.03394 0.04165 0.05226 0.05506 Eigenvalues --- 0.05840 0.05970 0.06703 0.06778 0.07486 Eigenvalues --- 0.07850 0.08380 0.09156 0.09946 0.12254 Eigenvalues --- 0.13180 0.14586 0.15442 0.15765 0.15901 Eigenvalues --- 0.15993 0.16004 0.16024 0.16092 0.16254 Eigenvalues --- 0.16995 0.17099 0.18004 0.19634 0.20470 Eigenvalues --- 0.21952 0.22251 0.22722 0.22952 0.23822 Eigenvalues --- 0.23981 0.24108 0.24531 0.24833 0.25033 Eigenvalues --- 0.25294 0.25819 0.27254 0.28447 0.29133 Eigenvalues --- 0.29796 0.30645 0.31177 0.32551 0.32686 Eigenvalues --- 0.33095 0.33552 0.34316 0.34586 0.35012 Eigenvalues --- 0.35070 0.35263 0.35372 0.35395 0.35448 Eigenvalues --- 0.35495 0.35593 0.35677 0.35973 0.36058 Eigenvalues --- 0.36314 0.37471 0.39004 0.39938 0.42404 Eigenvalues --- 0.42829 0.43669 0.45851 0.45940 0.46815 Eigenvalues --- 0.47082 0.47782 0.48700 0.49515 0.50432 Eigenvalues --- 0.51292 0.51925 0.52474 0.52956 0.54005 Eigenvalues --- 0.55405 0.56581 0.57326 0.58686 0.61100 Eigenvalues --- 0.64787 0.69170 1.29903 Eigenvalue 1 is 6.16D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50875 0.50601 0.47838 0.47563 0.06135 D83 D92 D4 D99 D75 1 0.05902 0.05862 -0.04886 -0.04467 0.03040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.45795307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67724 0.32276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00001 1.22520 D23 2.30568 0.00000 0.00001 0.00001 0.00001 2.30569 D24 0.15226 0.00000 0.00001 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 0.00001 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00001 -0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06959 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27982 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11253 0.00000 0.00003 -0.00003 0.00000 -0.11252 D76 3.01609 0.00000 0.00003 -0.00003 0.00000 3.01609 D77 1.20740 0.00000 0.00003 -0.00003 0.00000 1.20740 D78 -1.94717 -0.00000 0.00003 -0.00003 0.00000 -1.94717 D79 -2.72965 0.00000 0.00003 -0.00002 0.00000 -2.72965 D80 0.39897 0.00000 0.00003 -0.00002 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00001 0.00000 -0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D85 -3.11811 -0.00000 0.00000 0.00002 0.00002 -3.11809 D86 0.02448 0.00000 0.00000 0.00002 0.00002 0.02450 D87 0.02606 0.00000 0.00000 0.00002 0.00002 0.02608 D88 -3.11454 0.00000 0.00001 0.00001 0.00002 -3.11451 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 0.00000 -3.13831 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.366186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662862 5.297847 7.303297 2 9 0 -1.115647 7.886354 3.839856 3 9 0 3.871876 9.625129 3.880101 4 8 0 3.127797 5.625980 4.908668 5 1 0 3.270925 5.387739 3.971056 6 7 0 5.252026 7.466612 0.949485 7 7 0 4.356801 6.058994 2.460674 8 7 0 4.951653 7.099778 3.082305 9 7 0 2.052679 7.546141 8.478879 10 7 0 -0.381779 9.414913 15.449810 11 6 0 4.559831 6.325045 1.182953 12 6 0 5.477018 7.928122 2.168053 13 6 0 4.940472 7.187600 4.534569 14 6 0 3.542871 6.931893 5.064725 15 6 0 2.414145 8.001712 4.925906 16 6 0 1.062399 7.494044 4.595302 17 6 0 0.109799 8.335893 4.151097 18 6 0 0.327141 9.769134 4.247144 19 6 0 1.611772 10.168314 4.193297 20 6 0 2.643310 9.340759 4.360050 21 6 0 3.073878 7.582657 6.296116 22 6 0 2.299751 6.919810 7.366342 23 6 0 1.022797 5.519428 8.877780 24 6 0 1.327068 6.766039 9.352727 25 6 0 0.954271 7.320380 10.668123 26 6 0 0.241084 6.558333 11.603424 27 6 0 -0.105463 7.092082 12.834225 28 6 0 0.262360 8.406721 13.145972 29 6 0 0.975620 9.178402 12.222403 30 6 0 1.316630 8.633861 10.993357 31 6 0 -0.094540 8.965118 14.422064 32 1 0 4.195730 5.673657 0.401739 33 1 0 5.998581 8.836161 2.433843 34 1 0 0.841142 6.442083 4.726851 35 1 0 -0.509933 10.399790 4.541507 36 1 0 3.695271 8.382459 6.686667 37 1 0 0.469827 4.725183 9.357377 38 1 0 -0.047544 5.538309 11.374961 39 1 0 -0.657165 6.498859 13.554593 40 1 0 1.257408 10.195619 12.470220 41 1 0 1.868438 9.222170 10.270156 42 1 0 5.320271 8.165765 4.818335 43 1 0 5.591567 6.411114 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943348 5.282078 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701051 5.049981 4.280758 0.977937 0.000000 6 N 7.612921 7.005547 3.892624 4.855451 4.168497 7 N 5.593537 5.932038 3.868752 2.773198 1.977616 8 N 5.646226 6.164797 2.860034 2.972227 2.558476 9 N 2.566861 5.628017 5.364739 4.193960 5.144248 10 N 9.353954 11.733119 12.328663 11.738348 12.701266 11 C 6.848808 6.458163 4.317226 4.052205 3.211438 12 C 6.916420 6.801463 2.896104 4.281317 3.817226 13 C 4.688257 6.135753 2.740762 2.421652 2.518816 14 C 3.348992 4.910508 2.960591 1.379148 1.911668 15 C 3.677948 3.694895 2.419539 2.480665 2.911815 16 C 3.537948 2.338481 3.598082 2.802451 3.115091 17 C 4.645223 1.341892 3.986074 4.126239 4.326285 18 C 5.578228 2.406737 3.566595 5.044503 5.285708 19 C 5.778942 3.573665 2.345466 4.841786 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003524 4.684464 2.898243 3.849465 23 C 1.713995 5.962883 7.067590 4.494022 5.398830 24 C 2.543326 6.133002 6.678328 4.928693 5.885633 25 C 3.989335 7.157522 7.739608 6.384867 7.345250 26 C 4.701209 7.992331 9.068496 7.349977 8.294774 27 C 6.077616 9.085704 10.119876 8.684347 9.636418 28 C 6.764861 9.421968 10.018457 9.154039 10.116561 29 C 6.303063 8.735552 8.842051 8.410843 9.366017 30 C 4.986522 7.592583 7.623011 7.025035 7.979304 31 C 8.198426 10.685950 11.282777 10.584801 11.547622 32 H 7.361261 6.702791 5.274278 4.631972 3.698248 33 H 7.418201 7.313771 2.690168 4.967033 4.657761 34 H 2.936422 2.588765 4.475949 2.434722 2.754399 35 H 6.195026 2.678911 4.498645 6.013081 6.304043 36 H 3.745096 5.612075 3.074448 3.328886 4.064844 37 H 2.443465 6.553608 8.098392 5.259967 6.107175 38 H 4.422867 7.964419 9.393449 7.204403 8.114969 39 H 6.775224 9.824025 11.130210 9.478390 10.416750 40 H 7.130894 9.243769 8.997280 9.030892 9.970243 41 H 4.923903 7.213732 6.708871 6.577547 7.506563 42 H 5.270354 6.515868 2.260060 3.356429 3.554593 43 H 4.715474 6.955888 3.797528 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142173 0.000000 10 N 15.677852 14.227930 13.666035 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190169 14.592502 13 C 3.609396 2.432173 1.454960 4.901579 12.346245 14 C 4.488021 2.864527 2.437794 3.775503 11.376215 15 C 4.914451 3.691265 3.263632 3.600252 10.980295 16 C 5.553891 4.179604 4.191766 4.008184 11.117361 17 C 6.119515 5.106743 5.110171 4.809177 11.360759 18 C 6.358511 5.761490 5.465201 5.082003 11.230661 19 C 5.574313 5.236762 4.669585 5.043452 11.456480 20 C 4.685060 4.160969 3.461658 4.531473 11.495192 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388695 5.041621 1.300413 8.874604 23 C 9.194334 7.251619 7.177809 2.308104 7.767831 24 C 9.301106 7.561719 7.250323 1.377926 6.863753 25 C 10.627512 8.973880 8.577433 2.459728 5.388564 26 C 11.808511 10.038842 9.751518 3.744386 4.831427 27 C 13.041856 11.339737 10.985191 4.881884 3.509013 28 C 13.211165 11.681261 11.179220 5.072238 2.595965 29 C 12.177707 10.791406 10.181891 4.223542 3.509220 30 C 10.850308 9.416967 8.840336 2.836812 4.832661 31 C 14.571949 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333263 14.507216 34 H 5.896953 4.200258 4.475868 4.094445 11.194423 35 H 7.396373 6.845252 6.545859 5.496652 10.953423 36 H 6.014775 4.867765 4.026809 2.570906 9.720132 37 H 10.053731 8.028209 8.068580 3.351863 7.735408 38 H 11.853031 9.956600 9.808073 4.102392 5.634196 39 H 13.955065 12.182298 11.894905 5.848328 3.488703 40 H 12.495271 11.265386 10.552943 4.856232 3.489182 41 H 10.070033 8.785536 8.104071 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128561 43 H 4.146495 2.796510 2.086467 5.128390 12.452105 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122179 2.682956 1.561347 0.000000 16 C 5.024213 5.056562 3.890636 2.586332 1.481298 17 C 5.714558 5.736356 4.980063 3.819936 2.453979 18 C 6.258329 5.850912 5.294313 4.365695 2.817815 19 C 5.702977 4.905120 4.481224 3.868198 2.423775 20 C 4.781373 3.851012 3.153333 2.666161 1.471651 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881244 2.615900 2.671951 23 C 8.507055 8.406089 6.082307 4.783850 4.869794 24 C 8.797183 8.378070 6.037304 4.829519 4.722855 25 C 10.196038 9.647579 7.316277 6.184646 5.963933 26 C 11.282385 10.877388 8.511695 7.334571 7.169016 27 C 12.573999 12.067738 9.713644 8.584937 8.349692 28 C 12.880817 12.162912 9.875589 8.845531 8.506685 29 C 11.952308 11.086737 8.876155 7.929057 7.529463 30 C 10.587398 9.782274 7.545849 6.557555 6.198234 31 C 14.279608 13.501052 11.237147 10.243269 9.869076 32 H 1.080357 3.137542 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138244 5.499737 4.171004 2.766480 2.224052 35 H 7.320242 6.898261 6.326542 5.359597 3.801154 36 H 5.938963 4.878414 2.758576 2.181299 2.210550 37 H 9.279488 9.328299 7.022082 5.721890 5.844138 38 H 11.212666 10.999962 8.625047 7.392715 7.329296 39 H 13.427760 13.012467 10.638080 9.481861 9.281474 40 H 12.381023 11.361395 9.251362 8.409317 7.941532 41 H 9.910307 8.963286 6.817172 5.928374 5.508931 42 H 4.145181 2.665528 1.087004 2.177682 2.912740 43 H 3.901898 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639399 2.650409 22 C 3.088599 4.139925 4.662535 4.592854 3.875154 23 C 4.715962 5.577416 6.323506 6.625966 6.135025 24 C 4.820076 5.568046 6.007113 6.186780 5.769619 25 C 6.076266 6.649513 6.900627 7.103971 6.835684 26 C 7.117857 7.662515 8.026924 8.355881 8.122750 27 C 8.330986 8.774401 9.005093 9.331545 9.188251 28 C 8.636376 8.996447 9.002749 9.223585 9.150616 29 C 7.811354 8.161216 8.023356 8.114873 8.038915 30 C 6.503762 6.954261 6.912259 6.977283 6.801511 31 C 10.003391 10.292252 10.215344 10.439678 10.434609 32 H 5.542341 6.151424 6.821001 6.422981 5.614790 33 H 5.553294 6.154427 6.026917 4.910641 3.901632 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540315 6.346038 7.181663 7.589430 7.141488 38 H 7.142874 7.748254 8.297352 8.704400 8.420707 39 H 9.176938 9.611902 9.914240 10.307611 10.173945 40 H 8.327717 8.601359 8.286510 8.284550 8.272023 41 H 5.986659 6.428155 6.241109 6.155427 5.961866 42 H 4.316298 5.255774 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019856 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208856 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324843 9.051771 9.462700 10.891161 33 H 5.004229 6.456259 8.791101 8.601127 9.774764 34 H 2.957805 3.053305 4.256114 4.662596 6.006905 35 H 4.884526 5.290016 6.706001 6.302900 7.011567 36 H 1.085515 2.132786 4.487765 3.915235 4.949049 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716965 2.736113 2.163107 39 H 8.232909 6.871318 5.064991 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202065 7.348241 43 H 3.088173 4.117981 6.093899 6.143294 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231738 13.614570 12.742858 11.368130 33 H 11.064289 12.184790 12.158879 11.007414 9.758425 34 H 6.903683 8.188289 8.664663 7.980528 6.655755 35 H 8.074125 8.937208 8.865978 7.918005 6.934061 36 H 6.279598 7.341874 7.314922 6.218874 4.926328 37 H 2.908176 4.245191 5.286796 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626669 9.738885 9.746284 8.644168 7.374222 43 H 8.543073 9.754994 9.981934 9.051276 7.732945 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448427 4.169070 0.000000 34 H 10.061728 5.527235 6.130960 0.000000 35 H 9.992810 7.849667 7.017687 4.186072 0.000000 36 H 8.633570 6.862098 4.857735 3.968877 5.133719 37 H 6.629225 9.746046 9.767424 4.952514 7.506910 38 H 4.585855 11.765853 11.286055 6.767861 8.399041 39 H 2.674226 14.043829 13.169397 8.954171 9.822151 40 H 2.674246 13.218551 11.182831 8.615223 8.125864 41 H 4.599750 10.742155 8.866503 6.285893 6.313545 42 H 11.053993 5.194373 2.568139 4.800213 6.249702 43 H 11.343266 4.809712 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639123 2.235954 0.000000 39 H 8.346260 4.693897 2.458677 0.000000 40 H 6.533009 6.343165 4.959136 4.302033 0.000000 41 H 4.108993 4.797100 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871657 10.715901 8.898230 43 H 3.242774 6.967334 8.596854 10.638591 9.472935 41 42 43 41 H 0.000000 42 H 6.538616 0.000000 43 H 7.079627 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669871791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000015 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2251 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2456 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000476 -0.000000071 -0.000001108 2 9 0.000000301 0.000002085 -0.000000055 3 9 0.000000584 0.000001115 0.000001083 4 8 -0.000000280 0.000000800 -0.000000882 5 1 -0.000000221 0.000001159 -0.000000991 6 7 0.000000329 0.000002220 0.000000164 7 7 0.000000074 0.000001706 -0.000000577 8 7 0.000000064 0.000001290 -0.000000061 9 7 -0.000000086 -0.000000767 -0.000000056 10 7 -0.000000169 -0.000003607 0.000000644 11 6 0.000000012 0.000002138 -0.000000455 12 6 0.000000427 0.000001689 0.000000513 13 6 0.000000110 0.000000614 -0.000000050 14 6 0.000000002 0.000000651 -0.000000295 15 6 0.000000296 0.000000843 0.000000193 16 6 0.000000168 0.000001289 -0.000000075 17 6 0.000000179 0.000001747 0.000000163 18 6 0.000000611 0.000001547 0.000000945 19 6 0.000000674 0.000001340 0.000001143 20 6 0.000000450 0.000001218 0.000000876 21 6 -0.000000038 0.000000092 0.000000101 22 6 -0.000000088 -0.000000197 -0.000000306 23 6 -0.000000492 -0.000000726 -0.000001106 24 6 -0.000000307 -0.000001046 -0.000000435 25 6 -0.000000262 -0.000001578 -0.000000194 26 6 -0.000000520 -0.000001803 -0.000000564 27 6 -0.000000483 -0.000002540 -0.000000485 28 6 -0.000000231 -0.000002614 0.000000175 29 6 0.000000060 -0.000002284 0.000000606 30 6 -0.000000065 -0.000001754 0.000000445 31 6 -0.000000280 -0.000002990 0.000000756 32 1 0.000000051 0.000002689 -0.000000810 33 1 0.000000505 0.000001446 0.000000822 34 1 -0.000000087 0.000001254 -0.000000625 35 1 0.000000685 0.000001651 0.000001178 36 1 0.000000166 -0.000000172 0.000000466 37 1 -0.000000670 -0.000000819 -0.000001501 38 1 -0.000000730 -0.000001663 -0.000001081 39 1 -0.000000671 -0.000002609 -0.000000683 40 1 0.000000166 -0.000002447 0.000001211 41 1 0.000000094 -0.000001556 0.000000795 42 1 0.000000243 0.000000380 0.000000474 43 1 -0.000000099 0.000000280 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000053 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 112 DE= -1.77D-11 DEPred=-4.37D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00124 0.00173 0.00293 0.00808 Eigenvalues --- 0.01087 0.01216 0.01534 0.01560 0.01665 Eigenvalues --- 0.01802 0.01830 0.01934 0.02008 0.02077 Eigenvalues --- 0.02101 0.02126 0.02147 0.02170 0.02185 Eigenvalues --- 0.02207 0.02223 0.02225 0.02344 0.02387 Eigenvalues --- 0.02452 0.02517 0.02581 0.02603 0.02821 Eigenvalues --- 0.03237 0.03391 0.04232 0.05206 0.05596 Eigenvalues --- 0.05830 0.05977 0.06720 0.06800 0.07502 Eigenvalues --- 0.07837 0.08492 0.09161 0.09869 0.12301 Eigenvalues --- 0.13189 0.14398 0.15631 0.15690 0.15934 Eigenvalues --- 0.15994 0.16004 0.16023 0.16107 0.16207 Eigenvalues --- 0.16968 0.17156 0.17996 0.19676 0.20479 Eigenvalues --- 0.21924 0.22256 0.22698 0.22986 0.23843 Eigenvalues --- 0.24078 0.24156 0.24536 0.24874 0.24972 Eigenvalues --- 0.25328 0.25806 0.27058 0.28401 0.28957 Eigenvalues --- 0.29806 0.30665 0.31235 0.32530 0.32755 Eigenvalues --- 0.33126 0.33564 0.34312 0.34568 0.35010 Eigenvalues --- 0.35075 0.35266 0.35372 0.35394 0.35448 Eigenvalues --- 0.35492 0.35588 0.35684 0.35969 0.36061 Eigenvalues --- 0.36308 0.37483 0.38662 0.40015 0.42390 Eigenvalues --- 0.42835 0.43577 0.45868 0.46035 0.46765 Eigenvalues --- 0.47069 0.47832 0.48626 0.49503 0.50818 Eigenvalues --- 0.51720 0.51955 0.52442 0.53335 0.53927 Eigenvalues --- 0.55455 0.56608 0.57445 0.58771 0.61265 Eigenvalues --- 0.64819 0.69096 1.29878 Eigenvalue 1 is 2.28D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49599 0.49288 0.46803 0.46492 0.07550 D24 D23 D75 D79 D77 1 0.07469 0.07120 0.07090 0.06611 0.06599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.42927107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16471 0.83529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00000 -0.00000 -2.98107 D22 1.22520 -0.00000 -0.00001 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00001 0.00001 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00001 0.00001 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00001 0.00001 -0.00000 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92052 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06959 D43 0.07449 -0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 0.00000 0.00000 -0.00000 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 0.00001 0.00001 -0.11252 D76 3.01609 0.00000 -0.00000 0.00001 0.00001 3.01610 D77 1.20740 -0.00000 -0.00000 0.00001 0.00001 1.20741 D78 -1.94717 -0.00000 -0.00000 0.00001 0.00001 -1.94716 D79 -2.72965 -0.00000 -0.00000 0.00001 0.00001 -2.72964 D80 0.39897 -0.00000 -0.00000 0.00001 0.00001 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11809 -0.00000 -0.00002 -0.00001 -0.00002 -3.11812 D86 0.02450 -0.00000 -0.00002 -0.00000 -0.00002 0.02448 D87 0.02608 -0.00000 -0.00002 -0.00000 -0.00002 0.02606 D88 -3.11451 -0.00000 -0.00002 -0.00000 -0.00002 -3.11453 D89 -3.13902 0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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 0.000015 0.000004 NO Predicted change in Energy=-1.245907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662888 5.297840 7.303304 2 9 0 -1.115648 7.886354 3.839877 3 9 0 3.871876 9.625131 3.880103 4 8 0 3.127802 5.625981 4.908668 5 1 0 3.270929 5.387739 3.971055 6 7 0 5.252008 7.466612 0.949476 7 7 0 4.356797 6.058992 2.460670 8 7 0 4.951649 7.099779 3.082298 9 7 0 2.052688 7.546139 8.478880 10 7 0 -0.381809 9.414921 15.449795 11 6 0 4.559819 6.325043 1.182949 12 6 0 5.477005 7.928125 2.168042 13 6 0 4.940476 7.187601 4.534562 14 6 0 3.542876 6.931893 5.064724 15 6 0 2.414150 8.001712 4.925911 16 6 0 1.062403 7.494044 4.595312 17 6 0 0.109800 8.335893 4.151113 18 6 0 0.327142 9.769134 4.247161 19 6 0 1.611773 10.168315 4.193308 20 6 0 2.643311 9.340761 4.360055 21 6 0 3.073888 7.582656 6.296118 22 6 0 2.299765 6.919807 7.366345 23 6 0 1.022820 5.519420 8.877786 24 6 0 1.327081 6.766035 9.352729 25 6 0 0.954275 7.320378 10.668122 26 6 0 0.241068 6.558338 11.603415 27 6 0 -0.105487 7.092090 12.834212 28 6 0 0.262347 8.406725 13.145964 29 6 0 0.975627 9.178398 12.222404 30 6 0 1.316645 8.633855 10.993362 31 6 0 -0.094561 8.965125 14.422053 32 1 0 4.195716 5.673654 0.401737 33 1 0 5.998566 8.836166 2.433829 34 1 0 0.841147 6.442082 4.726861 35 1 0 -0.509931 10.399789 4.541529 36 1 0 3.695281 8.382458 6.686667 37 1 0 0.469857 4.725172 9.357385 38 1 0 -0.047571 5.538319 11.374947 39 1 0 -0.657205 6.498873 13.554573 40 1 0 1.257423 10.195612 12.470225 41 1 0 1.868467 9.222158 10.270168 42 1 0 5.320276 8.165766 4.818326 43 1 0 5.591572 6.411115 4.944979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943348 5.282078 0.000000 4 O 2.826293 4.925288 4.195807 0.000000 5 H 3.701048 5.049984 4.280759 0.977937 0.000000 6 N 7.612916 7.005543 3.892626 4.855448 4.168493 7 N 5.593532 5.932041 3.868757 2.773197 1.977613 8 N 5.646222 6.164796 2.860036 2.972225 2.558474 9 N 2.566860 5.628006 5.364737 4.193959 5.144247 10 N 9.353954 11.733083 12.328658 11.738348 12.701266 11 C 6.848803 6.458164 4.317231 4.052202 3.211435 12 C 6.916416 6.801459 2.896105 4.281314 3.817223 13 C 4.688253 6.135754 2.740762 2.421652 2.518815 14 C 3.348990 4.910508 2.960591 1.379148 1.911669 15 C 3.677951 3.694894 2.419539 2.480665 2.911816 16 C 3.537954 2.338481 3.598082 2.802450 3.115093 17 C 4.645230 1.341892 3.986075 4.126239 4.326287 18 C 5.578234 2.406737 3.566596 5.044502 5.285710 19 C 5.778946 3.573665 2.345466 4.841785 5.065185 20 C 5.095994 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262762 2.399271 3.203498 22 C 1.743664 5.003522 4.684463 2.898242 3.849465 23 C 1.713995 5.962881 7.067590 4.494019 5.398828 24 C 2.543326 6.132991 6.678327 4.928692 5.885631 25 C 3.989335 7.157503 7.739605 6.384866 7.345249 26 C 4.701210 7.992298 9.068491 7.349977 8.294773 27 C 6.077616 9.085667 10.119871 8.684347 9.636417 28 C 6.764862 9.421938 10.018453 9.154039 10.116560 29 C 6.303063 8.735535 8.842049 8.410842 9.366016 30 C 4.986522 7.592572 7.623011 7.025034 7.979303 31 C 8.198426 10.685917 11.282772 10.584801 11.547621 32 H 7.361256 6.702793 5.274284 4.631969 3.698244 33 H 7.418197 7.313764 2.690164 4.967032 4.657759 34 H 2.936428 2.588766 4.475949 2.434721 2.754400 35 H 6.195032 2.678911 4.498645 6.013080 6.304044 36 H 3.745095 5.612074 3.074447 3.328886 4.064845 37 H 2.443464 6.553609 8.098392 5.259963 6.107171 38 H 4.422869 7.964379 9.393444 7.204404 8.114969 39 H 6.775225 9.823980 11.130204 9.478391 10.416749 40 H 7.130894 9.243757 8.997278 9.030891 9.970242 41 H 4.923903 7.213734 6.708872 6.577545 7.506563 42 H 5.270352 6.515869 2.260060 3.356429 3.554592 43 H 4.715468 6.955888 3.797528 2.586101 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613575 6.142174 0.000000 10 N 15.677852 14.227931 13.666040 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592506 13 C 3.609396 2.432173 1.454960 4.901582 12.346254 14 C 4.488019 2.864527 2.437793 3.775503 11.376216 15 C 4.914448 3.691267 3.263632 3.600249 10.980287 16 C 5.553887 4.179605 4.191765 4.008177 11.117344 17 C 6.119512 5.106746 5.110170 4.809168 11.360731 18 C 6.358509 5.761494 5.465201 5.081994 11.230632 19 C 5.574312 5.236767 4.669586 5.043446 11.456460 20 C 4.685059 4.160973 3.461659 4.531470 11.495181 21 C 5.774448 4.321812 3.753370 2.410111 9.954339 22 C 7.084556 5.388694 5.041620 1.300413 8.874605 23 C 9.194329 7.251615 7.177807 2.308104 7.767832 24 C 9.301104 7.561717 7.250323 1.377926 6.863754 25 C 10.627510 8.973880 8.577435 2.459728 5.388565 26 C 11.808509 10.038842 9.751521 3.744387 4.831427 27 C 13.041854 11.339737 10.985195 4.881884 3.509013 28 C 13.211164 11.681262 11.179223 5.072239 2.595965 29 C 12.177707 10.791407 10.181893 4.223542 3.509220 30 C 10.850308 9.416967 8.840338 2.836812 4.832661 31 C 14.571948 13.089495 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167711 33 H 2.153213 3.226270 2.128753 7.333264 14.507223 34 H 5.896948 4.200259 4.475866 4.094438 11.194405 35 H 7.396371 6.845256 6.545859 5.496641 10.953385 36 H 6.014776 4.867766 4.026810 2.570908 9.720137 37 H 10.053725 8.028203 8.068577 3.351863 7.735409 38 H 11.853029 9.956600 9.808077 4.102394 5.634195 39 H 13.955063 12.182298 11.894909 5.848328 3.488703 40 H 12.495272 11.265386 10.552946 4.856232 3.489183 41 H 10.070034 8.785537 8.104072 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945778 12.128573 43 H 4.146496 2.796507 2.086466 5.128395 12.452120 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628702 4.122176 2.682956 1.561347 0.000000 16 C 5.024212 5.056558 3.890636 2.586332 1.481298 17 C 5.714559 5.736352 4.980064 3.819936 2.453979 18 C 6.258331 5.850909 5.294314 4.365694 2.817815 19 C 5.702980 4.905117 4.481225 3.868198 2.423775 20 C 4.781376 3.851010 3.153333 2.666161 1.471651 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610293 6.175266 3.881245 2.615900 2.671951 23 C 8.507051 8.406087 6.082306 4.783849 4.869794 24 C 8.797180 8.378070 6.037307 4.829519 4.722853 25 C 10.196036 9.647580 7.316282 6.184646 5.963929 26 C 11.282382 10.877390 8.511703 7.334573 7.169008 27 C 12.573996 12.067740 9.713653 8.584938 8.349683 28 C 12.880815 12.162915 9.875596 8.845533 8.506678 29 C 11.952307 11.086740 8.876160 7.929057 7.529459 30 C 10.587398 9.782276 7.545853 6.557555 6.198232 31 C 14.279607 13.501056 11.237156 10.243271 9.869069 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872351 4.071642 4.444640 34 H 5.138242 5.499733 4.171004 2.766480 2.224051 35 H 7.320244 6.898258 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758577 2.181299 2.210549 37 H 9.279482 9.328295 7.022080 5.721889 5.844139 38 H 11.212662 10.999964 8.625057 7.392718 7.329287 39 H 13.427756 13.012470 10.638090 9.481863 9.281463 40 H 12.381023 11.361397 9.251365 8.409317 7.941530 41 H 9.910308 8.963287 6.817172 5.928373 5.508933 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166359 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088598 4.139923 4.662533 4.592854 3.875154 23 C 4.715961 5.577415 6.323505 6.625966 6.135025 24 C 4.820070 5.568038 6.007105 6.186775 5.769616 25 C 6.076255 6.649498 6.900612 7.103962 6.835678 26 C 7.117840 7.662489 8.026898 8.355863 8.122740 27 C 8.330967 8.774372 9.005064 9.331525 9.188239 28 C 8.636361 8.996424 9.002725 9.223568 9.150607 29 C 7.811345 8.161202 8.023341 8.114864 8.038909 30 C 6.503757 6.954253 6.912250 6.977278 6.801508 31 C 10.003374 10.292226 10.215316 10.439659 10.434598 32 H 5.542341 6.151426 6.821005 6.422986 5.614794 33 H 5.553288 6.154421 6.026910 4.910636 3.901627 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391683 4.383881 3.707713 2.727289 37 H 5.540316 6.346039 7.181665 7.589432 7.141489 38 H 7.142853 7.748223 8.297321 8.704380 8.420696 39 H 9.176915 9.611867 9.914205 10.307587 10.173931 40 H 8.327711 8.601350 8.286501 8.284544 8.272020 41 H 5.986661 6.428158 6.241112 6.155432 5.961869 42 H 4.316298 5.255775 5.275263 4.260733 2.959182 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324840 9.051766 9.462697 10.891157 33 H 5.004228 6.456259 8.791100 8.601128 9.774767 34 H 2.957805 3.053304 4.256112 4.662589 6.006895 35 H 4.884524 5.290014 6.706000 6.302890 7.011548 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945984 6.153615 5.901477 4.635259 3.406823 41 H 4.464761 3.730822 4.045259 2.677188 2.147297 42 H 2.751389 4.143464 6.476920 6.202069 7.348249 43 H 3.088173 4.117982 6.093898 6.143298 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912157 13.231732 13.614566 12.742856 11.368129 33 H 11.064293 12.184795 12.158885 11.007418 9.758428 34 H 6.903666 8.188270 8.664648 7.980519 6.655749 35 H 8.074092 8.937171 8.865947 7.917987 6.934050 36 H 6.279603 7.341880 7.314927 6.218877 4.926331 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626680 9.738896 9.746295 8.644176 7.374227 43 H 8.543087 9.755009 9.981946 9.051283 7.732949 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061712 5.527234 6.130955 0.000000 35 H 9.992774 7.849671 7.017681 4.186072 0.000000 36 H 8.633574 6.862099 4.857736 3.968877 5.133716 37 H 6.629226 9.746039 9.767422 4.952513 7.506912 38 H 4.585855 11.765846 11.286060 6.767839 8.399004 39 H 2.674227 14.043821 13.169403 8.954148 9.822107 40 H 2.674246 13.218551 11.182835 8.615217 8.125850 41 H 4.599750 10.742155 8.866506 6.285894 6.313548 42 H 11.054004 5.194374 2.568140 4.800213 6.249702 43 H 11.343280 4.809711 3.514597 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639130 2.235955 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.533011 6.343166 4.959135 4.302033 0.000000 41 H 4.108993 4.797101 4.296791 4.958086 2.482184 42 H 2.485610 7.481130 8.871670 10.715914 8.898236 43 H 3.242775 6.967331 8.596871 10.638610 9.472940 41 42 43 41 H 0.000000 42 H 6.538618 0.000000 43 H 7.079626 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276415 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673477558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2161 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2045 701. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000504 -0.000000159 -0.000001139 2 9 0.000000235 0.000002066 -0.000000075 3 9 0.000000542 0.000001121 0.000001065 4 8 -0.000000163 0.000000736 -0.000000989 5 1 -0.000000244 0.000001226 -0.000000873 6 7 0.000000433 0.000002320 0.000000071 7 7 -0.000000027 0.000001678 -0.000000621 8 7 0.000000121 0.000001345 -0.000000070 9 7 -0.000000112 -0.000000697 0.000000013 10 7 -0.000000170 -0.000003542 0.000000727 11 6 0.000000110 0.000002252 -0.000000352 12 6 0.000000340 0.000001544 0.000000331 13 6 0.000000071 0.000000607 0.000000016 14 6 -0.000000086 0.000000503 -0.000000236 15 6 0.000000252 0.000000955 0.000000267 16 6 0.000000076 0.000001337 -0.000000102 17 6 0.000000327 0.000001611 0.000000236 18 6 0.000000614 0.000001698 0.000000925 19 6 0.000000681 0.000001377 0.000001161 20 6 0.000000473 0.000001106 0.000000850 21 6 0.000000104 0.000000165 0.000000001 22 6 -0.000000194 -0.000000247 -0.000000264 23 6 -0.000000496 -0.000000682 -0.000001034 24 6 -0.000000311 -0.000000973 -0.000000443 25 6 -0.000000298 -0.000001533 -0.000000185 26 6 -0.000000442 -0.000001875 -0.000000753 27 6 -0.000000486 -0.000002325 -0.000000282 28 6 -0.000000227 -0.000002647 0.000000225 29 6 -0.000000021 -0.000002225 0.000000675 30 6 -0.000000065 -0.000001876 0.000000415 31 6 -0.000000254 -0.000003169 0.000000545 32 1 0.000000056 0.000002704 -0.000000773 33 1 0.000000505 0.000001378 0.000000851 34 1 -0.000000071 0.000001284 -0.000000630 35 1 0.000000673 0.000001610 0.000001157 36 1 0.000000163 -0.000000187 0.000000495 37 1 -0.000000722 -0.000000844 -0.000001468 38 1 -0.000000649 -0.000001697 -0.000001107 39 1 -0.000000608 -0.000002609 -0.000000688 40 1 0.000000132 -0.000002479 0.000001180 41 1 0.000000095 -0.000001521 0.000000732 42 1 0.000000221 0.000000390 0.000000480 43 1 -0.000000074 0.000000274 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000031 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 113 DE= 1.82D-11 DEPred=-1.25D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00105 0.00154 0.00257 0.00716 Eigenvalues --- 0.01007 0.01208 0.01534 0.01567 0.01672 Eigenvalues --- 0.01802 0.01836 0.01933 0.02003 0.02076 Eigenvalues --- 0.02100 0.02127 0.02148 0.02169 0.02185 Eigenvalues --- 0.02201 0.02210 0.02225 0.02328 0.02373 Eigenvalues --- 0.02462 0.02515 0.02574 0.02597 0.02822 Eigenvalues --- 0.03229 0.03365 0.04106 0.05235 0.05488 Eigenvalues --- 0.05824 0.05961 0.06692 0.06788 0.07493 Eigenvalues --- 0.07775 0.08484 0.09168 0.10009 0.12201 Eigenvalues --- 0.13141 0.14368 0.15499 0.15685 0.15929 Eigenvalues --- 0.15993 0.16005 0.16021 0.16097 0.16241 Eigenvalues --- 0.16929 0.17163 0.17996 0.19650 0.20322 Eigenvalues --- 0.21902 0.22128 0.22725 0.22923 0.23802 Eigenvalues --- 0.23954 0.24127 0.24529 0.24841 0.24931 Eigenvalues --- 0.25170 0.25807 0.26879 0.28339 0.28916 Eigenvalues --- 0.29761 0.30672 0.31188 0.32407 0.32658 Eigenvalues --- 0.33162 0.33576 0.34275 0.34570 0.35008 Eigenvalues --- 0.35069 0.35264 0.35367 0.35388 0.35446 Eigenvalues --- 0.35469 0.35579 0.35683 0.35966 0.36061 Eigenvalues --- 0.36323 0.37493 0.38522 0.39983 0.42398 Eigenvalues --- 0.42854 0.43383 0.45849 0.45997 0.46751 Eigenvalues --- 0.47071 0.47825 0.48639 0.49450 0.50612 Eigenvalues --- 0.51680 0.51980 0.52466 0.53235 0.53896 Eigenvalues --- 0.55467 0.56648 0.57202 0.58732 0.61177 Eigenvalues --- 0.64820 0.68897 1.29868 Eigenvalue 1 is 3.59D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50752 0.50463 0.47713 0.47424 0.06178 D83 D92 D4 D99 D100 1 0.05892 0.05890 -0.04861 -0.04521 -0.02985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.66271827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79991 0.20009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92466 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28797 D49 -0.27982 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 -0.00003 -0.00004 -0.11255 D76 3.01610 -0.00000 -0.00000 -0.00003 -0.00003 3.01607 D77 1.20741 -0.00000 -0.00000 -0.00003 -0.00003 1.20737 D78 -1.94716 -0.00000 -0.00000 -0.00003 -0.00003 -1.94719 D79 -2.72964 -0.00000 -0.00000 -0.00003 -0.00003 -2.72967 D80 0.39898 -0.00000 -0.00000 -0.00003 -0.00003 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11812 0.00000 0.00000 0.00001 0.00001 -3.11811 D86 0.02448 0.00000 0.00000 0.00000 0.00001 0.02448 D87 0.02606 0.00000 0.00000 0.00000 0.00001 0.02607 D88 -3.11453 0.00000 0.00000 -0.00000 0.00000 -3.11453 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.865216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662823 5.297867 7.303285 2 9 0 -1.115648 7.886324 3.839805 3 9 0 3.871862 9.625134 3.880097 4 8 0 3.127797 5.625986 4.908675 5 1 0 3.270936 5.387739 3.971066 6 7 0 5.252051 7.466607 0.949501 7 7 0 4.356821 6.058992 2.460690 8 7 0 4.951660 7.099784 3.082320 9 7 0 2.052667 7.546149 8.478879 10 7 0 -0.381721 9.414891 15.449843 11 6 0 4.559862 6.325036 1.182970 12 6 0 5.477027 7.928127 2.168068 13 6 0 4.940467 7.187614 4.534584 14 6 0 3.542862 6.931902 5.064728 15 6 0 2.414131 8.001713 4.925894 16 6 0 1.062392 7.494034 4.595278 17 6 0 0.109791 8.335874 4.151057 18 6 0 0.327122 9.769117 4.247098 19 6 0 1.611751 10.168306 4.193262 20 6 0 2.643293 9.340759 4.360032 21 6 0 3.073855 7.582670 6.296112 22 6 0 2.299728 6.919823 7.366337 23 6 0 1.022766 5.519444 8.877772 24 6 0 1.327052 6.766049 9.352725 25 6 0 0.954268 7.320383 10.668128 26 6 0 0.241065 6.558342 11.603421 27 6 0 -0.105467 7.092085 12.834229 28 6 0 0.262388 8.406711 13.145991 29 6 0 0.975664 9.178386 12.222429 30 6 0 1.316659 8.633852 10.993376 31 6 0 -0.094495 8.965102 14.422091 32 1 0 4.195774 5.673642 0.401756 33 1 0 5.998581 8.836172 2.433858 34 1 0 0.841141 6.442072 4.726830 35 1 0 -0.509959 10.399769 4.541448 36 1 0 3.695239 8.382478 6.686663 37 1 0 0.469791 4.725201 9.357366 38 1 0 -0.047588 5.538328 11.374946 39 1 0 -0.657182 6.498867 13.554591 40 1 0 1.257476 10.195593 12.470258 41 1 0 1.868479 9.222156 10.270181 42 1 0 5.320257 8.165784 4.818347 43 1 0 5.591563 6.411135 4.945014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139622 0.000000 3 F 5.943342 5.282078 0.000000 4 O 2.826299 4.925286 4.195807 0.000000 5 H 3.701052 5.049979 4.280760 0.977937 0.000000 6 N 7.612921 7.005542 3.892628 4.855451 4.168497 7 N 5.593538 5.932034 3.868756 2.773198 1.977616 8 N 5.646228 6.164792 2.860036 2.972227 2.558476 9 N 2.566861 5.628050 5.364741 4.193959 5.144248 10 N 9.353954 11.733207 12.328674 11.738344 12.701266 11 C 6.848808 6.458158 4.317231 4.052205 3.211439 12 C 6.916421 6.801458 2.896107 4.281316 3.817226 13 C 4.688262 6.135751 2.740761 2.421652 2.518816 14 C 3.348993 4.910507 2.960590 1.379148 1.911668 15 C 3.677939 3.694895 2.419539 2.480665 2.911816 16 C 3.537933 2.338481 3.598082 2.802449 3.115090 17 C 4.645205 1.341893 3.986074 4.126238 4.326284 18 C 5.578212 2.406737 3.566595 5.044502 5.285707 19 C 5.778930 3.573665 2.345466 4.841786 5.065184 20 C 5.095982 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865962 3.262760 2.399271 3.203497 22 C 1.743664 5.003533 4.684462 2.898243 3.849466 23 C 1.713995 5.962889 7.067588 4.494022 5.398831 24 C 2.543326 6.133033 6.678330 4.928692 5.885633 25 C 3.989334 7.157572 7.739612 6.384865 7.345250 26 C 4.701209 7.992368 9.068498 7.349975 8.294774 27 C 6.077616 9.085755 10.119880 8.684345 9.636418 28 C 6.764861 9.422043 10.018466 9.154036 10.116560 29 C 6.303063 8.735640 8.842062 8.410840 9.366017 30 C 4.986522 7.592661 7.623021 7.025032 7.979304 31 C 8.198426 10.686033 11.282787 10.584798 11.547622 32 H 7.361260 6.702787 5.274284 4.631972 3.698248 33 H 7.418201 7.313764 2.690167 4.967033 4.657761 34 H 2.936408 2.588765 4.475949 2.434720 2.754397 35 H 6.195009 2.678911 4.498645 6.013080 6.304042 36 H 3.745099 5.612077 3.074444 3.328886 4.064844 37 H 2.443465 6.553610 8.098389 5.259967 6.107176 38 H 4.422867 7.964433 9.393447 7.204402 8.114969 39 H 6.775224 9.824068 11.130213 9.478389 10.416749 40 H 7.130894 9.243872 8.997295 9.030889 9.970243 41 H 4.923903 7.213821 6.708884 6.577543 7.506563 42 H 5.270359 6.515866 2.260058 3.356428 3.554593 43 H 4.715486 6.955887 3.797527 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142170 0.000000 10 N 15.677854 14.227928 13.666027 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190166 14.592496 13 C 3.609396 2.432173 1.454960 4.901571 12.346227 14 C 4.488021 2.864527 2.437793 3.775501 11.376212 15 C 4.914451 3.691266 3.263632 3.600264 10.980317 16 C 5.553889 4.179603 4.191763 4.008206 11.117406 17 C 6.119512 5.106740 5.110167 4.809207 11.360828 18 C 6.358508 5.761489 5.465198 5.082033 11.230736 19 C 5.574312 5.236762 4.669583 5.043473 11.456534 20 C 4.685061 4.160971 3.461658 4.531485 11.495220 21 C 5.774449 4.321812 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194334 7.251619 7.177809 2.308104 7.767831 24 C 9.301106 7.561718 7.250320 1.377926 6.863753 25 C 10.627513 8.973880 8.577428 2.459728 5.388565 26 C 11.808512 10.038842 9.751514 3.744387 4.831428 27 C 13.041857 11.339736 10.985186 4.881884 3.509014 28 C 13.211166 11.681260 11.179213 5.072238 2.595965 29 C 12.177709 10.791404 10.181882 4.223541 3.509220 30 C 10.850309 9.416965 8.840328 2.836812 4.832661 31 C 14.571950 13.089493 12.551235 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167724 33 H 2.153213 3.226270 2.128752 7.333258 14.507206 34 H 5.896950 4.200256 4.475865 4.094467 11.194465 35 H 7.396369 6.845250 6.545856 5.496686 10.953516 36 H 6.014774 4.867764 4.026808 2.570901 9.720124 37 H 10.053731 8.028209 8.068581 3.351863 7.735408 38 H 11.853031 9.956600 9.808072 4.102393 5.634196 39 H 13.955066 12.182298 11.894901 5.848328 3.488704 40 H 12.495273 11.265384 10.552933 4.856232 3.489182 41 H 10.070035 8.785535 8.104062 2.460018 5.650614 42 H 3.932108 3.305348 2.070268 4.945764 12.128541 43 H 4.146494 2.796508 2.086466 5.128377 12.452072 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122179 2.682956 1.561348 0.000000 16 C 5.024211 5.056559 3.890635 2.586331 1.481298 17 C 5.714555 5.736351 4.980062 3.819936 2.453979 18 C 6.258327 5.850909 5.294313 4.365695 2.817815 19 C 5.702977 4.905117 4.481224 3.868198 2.423775 20 C 4.781375 3.851012 3.153333 2.666161 1.471652 21 C 5.471204 4.789084 2.596784 1.469616 1.577444 22 C 6.610295 6.175266 3.881242 2.615900 2.671954 23 C 8.507056 8.406089 6.082307 4.783850 4.869794 24 C 8.797184 8.378068 6.037298 4.829518 4.722864 25 C 10.196041 9.647576 7.316267 6.184644 5.963946 26 C 11.282387 10.877385 8.511688 7.334570 7.169024 27 C 12.574001 12.067734 9.713634 8.584935 8.349704 28 C 12.880820 12.162907 9.875574 8.845529 8.506704 29 C 11.952312 11.086732 8.876137 7.929054 7.529487 30 C 10.587402 9.782269 7.545833 6.557552 6.198257 31 C 14.279612 13.501047 11.237131 10.243267 9.869098 32 H 1.080357 3.137542 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138242 5.499734 4.171003 2.766479 2.224052 35 H 7.320239 6.898257 6.326541 5.359598 3.801154 36 H 5.938963 4.878412 2.758575 2.181299 2.210549 37 H 9.279488 9.328299 7.022083 5.721891 5.844137 38 H 11.212667 10.999961 8.625045 7.392715 7.329298 39 H 13.427762 13.012464 10.638072 9.481860 9.281483 40 H 12.381028 11.361388 9.251340 8.409313 7.941561 41 H 9.910311 8.963280 6.817151 5.928370 5.508959 42 H 4.145180 2.665528 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735538 4.064917 3.639401 2.650409 22 C 3.088606 4.139933 4.662542 4.592859 3.875156 23 C 4.715965 5.577421 6.323510 6.625968 6.135024 24 C 4.820094 5.568072 6.007138 6.186797 5.769627 25 C 6.076294 6.649554 6.900669 7.104001 6.835699 26 C 7.117877 7.662544 8.026953 8.355901 8.122760 27 C 8.331013 8.774441 9.005135 9.331574 9.188265 28 C 8.636416 8.996507 9.002812 9.223630 9.150640 29 C 7.811402 8.161287 8.023433 8.114929 8.038945 30 C 6.503806 6.954326 6.912328 6.977333 6.801539 31 C 10.003434 10.292317 10.215414 10.439728 10.434636 32 H 5.542340 6.151422 6.821000 6.422982 5.614793 33 H 5.553290 6.154422 6.026912 4.910637 3.901630 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391686 4.383886 3.707715 2.727289 37 H 5.540315 6.346039 7.181663 7.589429 7.141486 38 H 7.142881 7.748264 8.297361 8.704406 8.420709 39 H 9.176960 9.611935 9.914274 10.307634 10.173957 40 H 8.327772 8.601444 8.286604 8.284619 8.272061 41 H 5.986711 6.428231 6.241192 6.155490 5.961901 42 H 4.316297 5.255773 5.275262 4.260732 2.959182 43 H 4.669944 5.863856 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019856 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208856 4.267804 2.792600 29 C 6.486136 5.516873 4.957500 3.765375 2.422496 30 C 5.124160 4.130343 3.776465 2.486067 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324844 9.051773 9.462704 10.891166 33 H 5.004227 6.456257 8.791100 8.601123 9.774759 34 H 2.957807 3.053313 4.256119 4.662615 6.006933 35 H 4.884528 5.290025 6.706006 6.302929 7.011618 36 H 1.085515 2.132785 4.487765 3.915232 4.949043 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716964 2.736113 2.163107 39 H 8.232909 6.871318 5.064991 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143460 6.476918 6.202058 7.348230 43 H 3.088173 4.117979 6.093899 6.143284 7.421945 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231744 13.614577 12.742867 11.368138 33 H 11.064285 12.184784 12.158871 11.007404 9.758416 34 H 6.903703 8.188315 8.664701 7.980572 6.655796 35 H 8.074161 8.937260 8.866057 7.918102 6.934146 36 H 6.279595 7.341870 7.314915 6.218864 4.926319 37 H 2.908175 4.245190 5.286796 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626661 9.738874 9.746267 8.644147 7.374203 43 H 8.543061 9.754976 9.981907 9.051242 7.732915 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448418 4.169070 0.000000 34 H 10.061769 5.527233 6.130956 0.000000 35 H 9.992897 7.849665 7.017682 4.186072 0.000000 36 H 8.633562 6.862098 4.857733 3.968879 5.133722 37 H 6.629224 9.746047 9.767423 4.952516 7.506910 38 H 4.585856 11.765854 11.286053 6.767869 8.399053 39 H 2.674227 14.043833 13.169392 8.954193 9.822193 40 H 2.674246 13.218562 11.182819 8.615274 8.125980 41 H 4.599750 10.742164 8.866493 6.285940 6.313646 42 H 11.053974 5.194373 2.568138 4.800212 6.249702 43 H 11.343236 4.809711 3.514594 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639123 2.235953 0.000000 39 H 8.346257 4.693896 2.458677 0.000000 40 H 6.532997 6.343165 4.959136 4.302032 0.000000 41 H 4.108980 4.797099 4.296791 4.958086 2.482185 42 H 2.485606 7.481130 8.871655 10.715892 8.898205 43 H 3.242773 6.967336 8.596851 10.638578 9.472895 41 42 43 41 H 0.000000 42 H 6.538592 0.000000 43 H 7.079591 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276399 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3661959863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000037 0.000016 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2158 1823. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000450 -0.000000146 -0.000000966 2 9 0.000000527 0.000002205 0.000000042 3 9 0.000000601 0.000001056 0.000001061 4 8 -0.000000320 0.000000687 -0.000000876 5 1 -0.000000253 0.000001181 -0.000001000 6 7 0.000000256 0.000002279 0.000000043 7 7 0.000000152 0.000001912 -0.000000606 8 7 0.000000107 0.000001154 0.000000005 9 7 -0.000000145 -0.000000652 -0.000000136 10 7 -0.000000300 -0.000003533 0.000000717 11 6 -0.000000020 0.000002084 -0.000000439 12 6 0.000000415 0.000001624 0.000000535 13 6 0.000000212 0.000000599 -0.000000183 14 6 0.000000006 0.000000750 -0.000000217 15 6 0.000000482 0.000000861 0.000000231 16 6 0.000000130 0.000001288 -0.000000166 17 6 -0.000000204 0.000001711 0.000000064 18 6 0.000000761 0.000001711 0.000000986 19 6 0.000000697 0.000001078 0.000001279 20 6 0.000000302 0.000001401 0.000000739 21 6 0.000000101 0.000000165 0.000000025 22 6 -0.000000153 -0.000000204 -0.000000296 23 6 -0.000000456 -0.000000746 -0.000001086 24 6 -0.000000382 -0.000001212 -0.000000440 25 6 -0.000000241 -0.000001640 -0.000000281 26 6 -0.000000554 -0.000001870 -0.000000372 27 6 -0.000000446 -0.000002440 -0.000000488 28 6 -0.000000283 -0.000002410 0.000000404 29 6 -0.000000084 -0.000002388 0.000000695 30 6 -0.000000031 -0.000001507 0.000000572 31 6 -0.000000066 -0.000003257 0.000000251 32 1 0.000000006 0.000002704 -0.000000820 33 1 0.000000562 0.000001441 0.000000830 34 1 -0.000000095 0.000001160 -0.000000600 35 1 0.000000663 0.000001600 0.000001204 36 1 0.000000177 -0.000000196 0.000000496 37 1 -0.000000627 -0.000000851 -0.000001527 38 1 -0.000000685 -0.000001668 -0.000001068 39 1 -0.000000632 -0.000002621 -0.000000707 40 1 0.000000116 -0.000002455 0.000001145 41 1 0.000000075 -0.000001554 0.000000786 42 1 0.000000255 0.000000377 0.000000491 43 1 -0.000000176 0.000000319 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000115 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 114 DE= -1.27D-11 DEPred=-5.87D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 0 Eigenvalues --- 0.00003 0.00152 0.00220 0.00255 0.00552 Eigenvalues --- 0.01018 0.01094 0.01535 0.01552 0.01671 Eigenvalues --- 0.01801 0.01830 0.01927 0.02007 0.02077 Eigenvalues --- 0.02100 0.02127 0.02149 0.02168 0.02185 Eigenvalues --- 0.02203 0.02214 0.02230 0.02332 0.02368 Eigenvalues --- 0.02455 0.02516 0.02575 0.02609 0.02801 Eigenvalues --- 0.03256 0.03398 0.04200 0.05183 0.05412 Eigenvalues --- 0.05813 0.05948 0.06682 0.06802 0.07475 Eigenvalues --- 0.07815 0.08477 0.09161 0.09748 0.12115 Eigenvalues --- 0.13100 0.14630 0.15392 0.15709 0.15934 Eigenvalues --- 0.15989 0.16005 0.16021 0.16105 0.16188 Eigenvalues --- 0.16906 0.17142 0.17999 0.19417 0.20370 Eigenvalues --- 0.21901 0.22202 0.22753 0.22893 0.23713 Eigenvalues --- 0.24026 0.24143 0.24465 0.24829 0.24959 Eigenvalues --- 0.25333 0.25776 0.27023 0.28269 0.28839 Eigenvalues --- 0.29816 0.30921 0.31131 0.32390 0.32750 Eigenvalues --- 0.33355 0.33577 0.34258 0.34566 0.35007 Eigenvalues --- 0.35073 0.35265 0.35369 0.35379 0.35446 Eigenvalues --- 0.35474 0.35574 0.35684 0.35965 0.36059 Eigenvalues --- 0.36360 0.37443 0.38623 0.39922 0.42397 Eigenvalues --- 0.42792 0.43369 0.45848 0.46007 0.46658 Eigenvalues --- 0.47060 0.47743 0.48623 0.49446 0.50654 Eigenvalues --- 0.51465 0.52012 0.52479 0.53250 0.54148 Eigenvalues --- 0.55487 0.56625 0.57204 0.58705 0.61140 Eigenvalues --- 0.64825 0.68724 1.30003 Eigenvalue 1 is 3.14D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50758 0.50550 0.47815 0.47606 0.06146 D92 D83 D4 D99 D84 1 0.05938 0.05901 -0.04856 -0.04540 0.03076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.11854726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00027065 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 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00001 -0.00001 1.87323 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00001 -0.00001 1.97956 A22 2.00553 -0.00000 0.00000 -0.00001 -0.00001 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00001 0.00001 2.10875 A26 2.03164 -0.00000 0.00000 0.00001 0.00001 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00001 -0.00001 2.10665 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08185 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00001 0.00001 2.03203 A46 2.12836 -0.00000 0.00000 -0.00002 -0.00002 2.12834 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00001 0.00001 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00001 -0.00001 0.00878 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00849 D4 3.13788 -0.00000 0.00000 -0.00003 -0.00003 3.13786 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 -0.00000 0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00001 -0.00001 -3.13149 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00003 -0.00003 3.13356 D14 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D15 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00001 0.00001 3.13440 D18 -3.13681 0.00000 0.00000 0.00003 0.00003 -3.13678 D19 0.00037 0.00000 0.00000 0.00004 0.00004 0.00042 D20 -0.82765 0.00000 0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22519 -0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 0.00000 -0.00004 -0.00004 2.30565 D24 0.15228 0.00000 0.00000 -0.00005 -0.00005 0.15223 D25 -1.92465 -0.00000 0.00000 -0.00005 -0.00005 -1.92470 D26 -0.00643 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00003 0.00003 -3.13967 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00002 0.00002 0.81834 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92053 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61643 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00001 -0.00001 -2.55997 D41 2.45052 -0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00003 -0.00003 -0.06961 D43 0.07449 -0.00000 0.00000 -0.00002 -0.00002 0.07447 D44 2.66976 0.00000 0.00000 0.00001 0.00001 2.66976 D45 -2.39752 -0.00000 0.00000 -0.00002 -0.00002 -2.39755 D46 0.19774 0.00000 0.00000 0.00001 0.00001 0.19775 D47 -2.86868 -0.00000 0.00000 -0.00002 -0.00002 -2.86870 D48 0.28797 -0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 0.00000 -0.00002 -0.00002 2.30126 D52 -0.82526 -0.00000 0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 -0.00000 0.00000 0.00002 0.00002 0.05980 D54 3.06511 0.00000 0.00000 0.00003 0.00003 3.06514 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 0.00000 0.00002 0.00002 1.22671 D58 -2.05116 0.00000 0.00000 0.00002 0.00002 -2.05114 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00002 0.00002 -2.55906 D61 2.32200 0.00000 0.00000 -0.00001 -0.00001 2.32199 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02989 D63 3.13371 0.00000 0.00000 0.00001 0.00001 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21028 D65 -0.02304 0.00000 0.00000 -0.00001 -0.00001 -0.02305 D66 2.91615 -0.00000 0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00001 -0.00001 -2.83434 D68 0.50654 -0.00000 0.00000 -0.00001 -0.00001 0.50653 D69 0.50554 0.00000 0.00000 -0.00001 -0.00001 0.50553 D70 -2.43677 0.00000 0.00000 -0.00001 -0.00001 -2.43678 D71 -0.26980 -0.00000 0.00000 0.00001 0.00001 -0.26979 D72 2.65755 -0.00000 0.00000 0.00002 0.00002 2.65757 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 -0.00000 0.00000 -0.00001 -0.00001 -0.25175 D75 -0.11255 0.00000 0.00000 0.00014 0.00014 -0.11241 D76 3.01607 0.00000 0.00000 0.00014 0.00014 3.01621 D77 1.20737 0.00000 0.00000 0.00013 0.00013 1.20750 D78 -1.94719 0.00000 0.00000 0.00013 0.00013 -1.94706 D79 -2.72967 0.00000 0.00000 0.00011 0.00011 -2.72956 D80 0.39895 0.00000 0.00000 0.00011 0.00011 0.39906 D81 0.00697 -0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00004 -0.00004 -3.13713 D83 -3.13995 0.00000 0.00000 0.00003 0.00003 -3.13991 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11811 -0.00000 0.00000 0.00027 0.00027 -3.11784 D86 0.02448 0.00000 0.00000 0.00028 0.00028 0.02477 D87 0.02607 0.00000 0.00000 0.00030 0.00030 0.02637 D88 -3.11453 0.00000 0.00000 0.00032 0.00032 -3.11421 D89 -3.13902 0.00000 0.00000 0.00003 0.00003 -3.13899 D90 0.00427 0.00000 0.00000 0.00005 0.00005 0.00431 D91 0.00158 0.00000 0.00000 0.00002 0.00002 0.00160 D92 -3.13832 -0.00000 0.00000 0.00003 0.00003 -3.13829 D93 3.13946 -0.00000 0.00000 -0.00003 -0.00003 3.13943 D94 -0.00162 -0.00000 0.00000 -0.00002 -0.00002 -0.00164 D95 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D96 3.14095 0.00000 0.00000 -0.00001 -0.00001 3.14094 D97 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00002 -0.00002 3.13904 D100 -0.00165 0.00000 0.00000 -0.00002 -0.00002 -0.00167 D101 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14042 0.00000 0.00000 -0.00001 -0.00001 3.14041 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D105 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D111 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001430 0.000006 NO RMS Displacement 0.000271 0.000004 NO Predicted change in Energy=-2.148449D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663013 5.297762 7.303337 2 9 0 -1.115608 7.886622 3.840110 3 9 0 3.872021 9.625093 3.880174 4 8 0 3.127765 5.625948 4.908626 5 1 0 3.270833 5.387734 3.970997 6 7 0 5.251841 7.466621 0.949400 7 7 0 4.356668 6.058973 2.460589 8 7 0 4.951614 7.099702 3.082226 9 7 0 2.052776 7.546078 8.478890 10 7 0 -0.382148 9.415031 15.449614 11 6 0 4.559615 6.325074 1.182865 12 6 0 5.476944 7.928067 2.167971 13 6 0 4.940514 7.187472 4.534494 14 6 0 3.542922 6.931832 5.064711 15 6 0 2.414247 8.001715 4.925978 16 6 0 1.062455 7.494140 4.595420 17 6 0 0.109883 8.336069 4.151306 18 6 0 0.327315 9.769293 4.247407 19 6 0 1.611967 10.168401 4.193520 20 6 0 2.643463 9.340774 4.360174 21 6 0 3.074017 7.582574 6.296146 22 6 0 2.299879 6.919732 7.366368 23 6 0 1.022920 5.519355 8.877806 24 6 0 1.327160 6.765980 9.352738 25 6 0 0.954294 7.320349 10.668102 26 6 0 0.241361 6.558205 11.603519 27 6 0 -0.105283 7.091992 12.834274 28 6 0 0.262187 8.406768 13.145863 29 6 0 0.975202 9.178542 12.222183 30 6 0 1.316312 8.633963 10.993182 31 6 0 -0.094820 8.965207 14.421907 32 1 0 4.195427 5.673737 0.401649 33 1 0 5.998571 8.836068 2.433761 34 1 0 0.841142 6.442187 4.726939 35 1 0 -0.509710 10.399984 4.541834 36 1 0 3.695461 8.382333 6.686702 37 1 0 0.469932 4.725117 9.357396 38 1 0 -0.046977 5.538069 11.375186 39 1 0 -0.656788 6.498694 13.554732 40 1 0 1.256719 10.195864 12.469877 41 1 0 1.867927 9.222346 10.269896 42 1 0 5.320391 8.165602 4.818277 43 1 0 5.591577 6.410928 4.944853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139735 0.000000 3 F 5.943362 5.282076 0.000000 4 O 2.826278 4.925301 4.195807 0.000000 5 H 3.701036 5.049994 4.280758 0.977938 0.000000 6 N 7.612894 7.005499 3.892601 4.855435 4.168479 7 N 5.593517 5.932047 3.868761 2.773193 1.977608 8 N 5.646208 6.164804 2.860042 2.972224 2.558471 9 N 2.566860 5.627869 5.364713 4.193959 5.144241 10 N 9.353952 11.732629 12.328585 11.738359 12.701262 11 C 6.848785 6.458138 4.317220 4.052193 3.211424 12 C 6.916398 6.801434 2.896086 4.281307 3.817214 13 C 4.688232 6.135763 2.740767 2.421651 2.518814 14 C 3.348984 4.910517 2.960589 1.379149 1.911670 15 C 3.677982 3.694893 2.419539 2.480661 2.911808 16 C 3.538017 2.338481 3.598082 2.802454 3.115090 17 C 4.645301 1.341892 3.986072 4.126246 4.326291 18 C 5.578296 2.406734 3.566594 5.044506 5.285713 19 C 5.778988 3.573665 2.345467 4.841788 5.065189 20 C 5.096022 4.063944 1.349293 3.786197 4.021390 21 C 2.868054 4.865955 3.262762 2.399268 3.203495 22 C 1.743663 5.003491 4.684459 2.898236 3.849457 23 C 1.713994 5.962855 7.067587 4.494010 5.398816 24 C 2.543325 6.132864 6.678308 4.928689 5.885623 25 C 3.989334 7.157278 7.739569 6.384867 7.345241 26 C 4.701210 7.992283 9.068492 7.349967 8.294763 27 C 6.077615 9.085548 10.119855 8.684342 9.636407 28 C 6.764861 9.421567 10.018393 9.154047 10.116555 29 C 6.303062 8.734970 8.841950 8.410860 9.366014 30 C 4.986522 7.592048 7.622917 7.025051 7.979301 31 C 8.198425 10.685494 11.282704 10.584810 11.547617 32 H 7.361235 6.702759 5.274272 4.631958 3.698232 33 H 7.418184 7.313741 2.690146 4.967027 4.657753 34 H 2.936496 2.588770 4.475950 2.434729 2.754400 35 H 6.195102 2.678902 4.498646 6.013085 6.304047 36 H 3.745086 5.612059 3.074446 3.328887 4.064848 37 H 2.443465 6.553587 8.098390 5.259955 6.107160 38 H 4.422868 7.964612 9.393482 7.204380 8.114954 39 H 6.775224 9.823988 11.130209 9.478380 10.416738 40 H 7.130892 9.243020 8.997143 9.030917 9.970243 41 H 4.923904 7.213029 6.708736 6.577575 7.506566 42 H 5.270337 6.515883 2.260072 3.356429 3.554592 43 H 4.715422 6.955894 3.797535 2.586092 2.716831 6 7 8 9 10 6 N 0.000000 7 N 2.250888 0.000000 8 N 2.184883 1.350374 0.000000 9 N 8.181293 6.613574 6.142190 0.000000 10 N 15.677830 14.227940 13.666092 7.616615 0.000000 11 C 1.355291 1.320823 2.088369 7.810703 15.411327 12 C 1.322316 2.198671 1.340904 7.190170 14.592535 13 C 3.609397 2.432173 1.454960 4.901622 12.346360 14 C 4.488005 2.864528 2.437794 3.775507 11.376233 15 C 4.914411 3.691259 3.263630 3.600202 10.980173 16 C 5.553842 4.179599 4.191764 4.008089 11.117115 17 C 6.119466 5.106748 5.110175 4.809044 11.360370 18 C 6.358467 5.761500 5.465208 5.081865 11.230239 19 C 5.574281 5.236777 4.669597 5.043341 11.456165 20 C 4.685026 4.160975 3.461664 4.531409 11.495021 21 C 5.774431 4.321811 3.753374 2.410112 9.954343 22 C 7.084536 5.388689 5.041623 1.300413 8.874607 23 C 9.194305 7.251603 7.177805 2.308104 7.767829 24 C 9.301081 7.561712 7.250334 1.377926 6.863754 25 C 10.627487 8.973878 8.577457 2.459728 5.388565 26 C 11.808488 10.038833 9.751520 3.744385 4.831425 27 C 13.041832 11.339731 10.985205 4.881883 3.509012 28 C 13.211141 11.681267 11.179264 5.072241 2.595964 29 C 12.177683 10.791420 10.181957 4.223546 3.509222 30 C 10.850283 9.416979 8.840396 2.836818 4.832662 31 C 14.571925 13.089502 12.551293 6.476538 1.158051 32 H 2.151854 2.100866 3.129007 8.563787 16.167645 33 H 2.153212 3.226271 2.128755 7.333278 14.507281 34 H 5.896909 4.200253 4.475867 4.094359 11.194195 35 H 7.396328 6.845261 6.545867 5.496501 10.952902 36 H 6.014772 4.867774 4.026824 2.570930 9.720185 37 H 10.053701 8.028190 8.068574 3.351863 7.735403 38 H 11.853007 9.956579 9.808047 4.102388 5.634194 39 H 13.955042 12.182287 11.894905 5.848326 3.488700 40 H 12.495246 11.265408 10.553031 4.856238 3.489186 41 H 10.070009 8.785559 8.104156 2.460029 5.650615 42 H 3.932109 3.305350 2.070269 4.945828 12.128700 43 H 4.146511 2.796505 2.086467 5.128460 12.452310 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481699 2.537059 0.000000 14 C 4.058392 3.622710 1.516491 0.000000 15 C 4.628674 4.122152 2.682960 1.561347 0.000000 16 C 5.024179 5.056531 3.890642 2.586337 1.481297 17 C 5.714531 5.736325 4.980070 3.819941 2.453977 18 C 6.258309 5.850884 5.294319 4.365696 2.817814 19 C 5.702968 4.905099 4.481230 3.868196 2.423774 20 C 4.781358 3.850988 3.153338 2.666158 1.471650 21 C 5.471193 4.789077 2.596793 1.469615 1.577446 22 C 6.610275 6.175259 3.881257 2.615900 2.671942 23 C 8.507028 8.406077 6.082313 4.783848 4.869790 24 C 8.797157 8.378068 6.037338 4.829522 4.722817 25 C 10.196011 9.647586 7.316335 6.184653 5.963867 26 C 11.282362 10.877381 8.511706 7.334570 7.169010 27 C 12.573972 12.067739 9.713678 8.584939 8.349657 28 C 12.880787 12.162934 9.875683 8.845546 8.506582 29 C 11.952274 11.086774 8.876296 7.929079 7.529301 30 C 10.587366 9.782306 7.545981 6.557577 6.198078 31 C 14.279576 13.501080 11.237254 10.243285 9.868961 32 H 1.080357 3.137544 4.463962 4.873676 5.390885 33 H 3.152845 1.080373 2.872356 4.071637 4.444623 34 H 5.138212 5.499711 4.171012 2.766489 2.224051 35 H 7.320220 6.898234 6.326549 5.359600 3.801156 36 H 5.938964 4.878418 2.758595 2.181301 2.210549 37 H 9.279457 9.328284 7.022085 5.721888 5.844135 38 H 11.212647 10.999936 8.625002 7.392702 7.329355 39 H 13.427736 13.012460 10.638088 9.481858 9.281472 40 H 12.380985 11.361447 9.251545 8.409347 7.941321 41 H 9.910273 8.963334 6.817356 5.928407 5.508708 42 H 4.145183 2.665531 1.087004 2.177686 2.912754 43 H 3.901906 3.166375 1.093298 2.117237 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416167 1.452805 0.000000 19 C 2.759558 2.369700 1.346299 0.000000 20 C 2.442331 2.733511 2.358153 1.332938 0.000000 21 C 2.635654 3.735530 4.064904 3.639386 2.650402 22 C 3.088579 4.139893 4.662502 4.592825 3.875138 23 C 4.715949 5.577394 6.323483 6.625945 6.135015 24 C 4.819996 5.567929 6.006994 6.186689 5.769567 25 C 6.076131 6.649311 6.900416 7.103812 6.835595 26 C 7.117839 7.662478 8.026884 8.355846 8.122735 27 C 8.330910 8.774279 9.004963 9.331446 9.188199 28 C 8.636168 8.996124 9.002402 9.223324 9.150474 29 C 7.811040 8.160735 8.022829 8.114476 8.038694 30 C 6.503461 6.953811 6.911770 6.976913 6.801302 31 C 10.003158 10.291888 10.214950 10.439382 10.434448 32 H 5.542301 6.151391 6.820977 6.422972 5.614773 33 H 5.553267 6.154397 6.026887 4.910617 3.901608 34 H 1.082997 2.110186 3.400530 3.842315 3.432883 35 H 3.304316 2.190011 1.088609 2.162514 3.331280 36 H 3.477796 4.391667 4.383859 3.707687 2.727277 37 H 5.540306 6.346021 7.181646 7.589414 7.141481 38 H 7.142988 7.748409 8.297504 8.704504 8.420773 39 H 9.176927 9.611876 9.914211 10.307585 10.173936 40 H 8.327313 8.600738 8.285817 8.284024 8.271730 41 H 5.986248 6.427546 6.240433 6.154907 5.961568 42 H 4.316312 5.255788 5.275275 4.260744 2.959195 43 H 4.669946 5.863860 6.283112 5.524528 4.197288 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475309 0.000000 26 C 6.102580 4.724578 3.019860 2.507618 1.401479 27 C 7.286683 5.975991 4.404506 3.778793 2.422221 28 C 7.450121 6.306031 5.208856 4.267805 2.792601 29 C 6.486143 5.516876 4.957498 3.765375 2.422496 30 C 5.124168 4.130347 3.776464 2.486069 1.400827 31 C 8.830696 7.726524 6.622710 5.705708 4.230514 32 H 6.296532 7.324816 9.051734 9.462660 10.891113 33 H 5.004227 6.456259 8.791099 8.601139 9.774789 34 H 2.957808 3.053286 4.256097 4.662518 6.006779 35 H 4.884517 5.289984 6.705979 6.302767 7.011320 36 H 1.085515 2.132791 4.487768 3.915252 4.949076 37 H 4.931284 3.482704 1.080099 2.213590 2.947504 38 H 6.302162 4.846374 2.716971 2.736113 2.163107 39 H 8.232908 6.871317 5.064994 4.654487 3.406367 40 H 6.945993 6.153619 5.901472 4.635260 3.406823 41 H 4.464772 3.730829 4.045256 2.677190 2.147298 42 H 2.751403 4.143484 6.476934 6.202110 7.348314 43 H 3.088180 4.117997 6.093903 6.143351 7.422063 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400271 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415948 2.790740 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437913 2.455452 3.722522 32 H 11.912129 13.231695 13.614509 12.742784 11.368062 33 H 11.064294 12.184807 12.158928 11.007485 9.758488 34 H 6.903662 8.188215 8.664471 7.980244 6.655485 35 H 8.074080 8.937054 8.865554 7.917363 6.933475 36 H 6.279598 7.341886 7.314967 6.218948 4.926403 37 H 2.908182 4.245192 5.286794 5.319332 4.321022 38 H 1.084413 2.132373 3.385309 3.874958 3.404268 39 H 2.148825 1.084075 2.156951 3.408910 3.874795 40 H 3.874803 3.409085 2.155670 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147161 1.083336 42 H 8.626691 9.738933 9.746399 8.644336 7.374380 43 H 8.543087 9.755052 9.982101 9.051527 7.733179 31 32 33 34 35 31 C 0.000000 32 H 15.026897 0.000000 33 H 13.448484 4.169070 0.000000 34 H 10.061514 5.527195 6.130939 0.000000 35 H 9.992325 7.849641 7.017659 4.186075 0.000000 36 H 8.633619 6.862095 4.857746 3.968876 5.133696 37 H 6.629221 9.746005 9.767420 4.952500 7.506893 38 H 4.585855 11.765837 11.286032 6.767966 8.399228 39 H 2.674226 14.043794 13.169401 8.954157 9.822119 40 H 2.674247 13.218464 11.182926 8.614865 8.125011 41 H 4.599749 10.742076 8.866591 6.285535 6.312740 42 H 11.054121 5.194376 2.568145 4.800227 6.249718 43 H 11.343456 4.809718 3.514617 4.755533 7.300733 36 37 38 39 40 36 H 0.000000 37 H 5.559845 0.000000 38 H 6.639093 2.235970 0.000000 39 H 8.346258 4.693901 2.458677 0.000000 40 H 6.533106 6.343157 4.959136 4.302033 0.000000 41 H 4.109110 4.797094 4.296792 4.958086 2.482183 42 H 2.485635 7.481143 8.871619 10.715919 8.898449 43 H 3.242797 6.967333 8.596763 10.638599 9.473264 41 42 43 41 H 0.000000 42 H 6.538836 0.000000 43 H 7.079952 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276486 0.0637339 0.0619465 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3727708998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000061 0.000097 -0.000056 Rot= 1.000000 -0.000002 0.000003 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000460 -0.000000676 -0.000001388 2 9 0.000000047 0.000001726 -0.000000137 3 9 0.000000122 0.000001007 0.000001282 4 8 0.000000239 0.000000874 -0.000001927 5 1 -0.000000242 0.000001316 -0.000000043 6 7 0.000001259 0.000002795 -0.000001079 7 7 0.000000053 0.000001732 -0.000000482 8 7 -0.000000883 0.000001625 -0.000001145 9 7 -0.000000196 -0.000000609 -0.000000023 10 7 -0.000000179 -0.000003446 0.000000790 11 6 -0.000000366 0.000001928 0.000001016 12 6 0.000000580 0.000000962 0.000001177 13 6 0.000000110 0.000000739 0.000000394 14 6 -0.000001112 -0.000000776 -0.000000657 15 6 0.000001732 0.000001758 0.000000488 16 6 -0.000000218 0.000001698 0.000000201 17 6 0.000000380 0.000001539 0.000000047 18 6 0.000000419 0.000001279 0.000001112 19 6 0.000000930 0.000001777 0.000000299 20 6 0.000000487 0.000001225 0.000000896 21 6 -0.000000157 -0.000000137 0.000000046 22 6 -0.000000116 0.000000224 -0.000000132 23 6 -0.000000342 -0.000000481 -0.000001017 24 6 -0.000000394 -0.000001043 -0.000000387 25 6 -0.000000310 -0.000001101 0.000000200 26 6 -0.000000214 -0.000002336 -0.000001666 27 6 -0.000000687 -0.000001439 0.000000781 28 6 -0.000000270 -0.000003653 -0.000000533 29 6 0.000000018 -0.000001585 0.000001007 30 6 -0.000000213 -0.000002642 0.000000069 31 6 -0.000000281 -0.000003102 0.000000946 32 1 0.000000162 0.000002820 -0.000000809 33 1 0.000000292 0.000001577 0.000000978 34 1 0.000000019 0.000001252 -0.000000708 35 1 0.000000858 0.000001665 0.000001397 36 1 0.000000247 -0.000000257 0.000000504 37 1 -0.000000844 -0.000000657 -0.000001433 38 1 -0.000000549 -0.000001627 -0.000001097 39 1 -0.000000585 -0.000002595 -0.000000827 40 1 0.000000160 -0.000002638 0.000001166 41 1 0.000000219 -0.000001441 0.000000653 42 1 0.000000064 0.000000397 0.000000434 43 1 0.000000222 0.000000326 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000925 RMS 0.000000250 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 81 92 115 DE= 1.97D-10 DEPred=-2.15D-10 R=-9.17D-01 Trust test=-9.17D-01 RLast= 6.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 0 Eigenvalues --- 0.00006 0.00138 0.00173 0.00276 0.00626 Eigenvalues --- 0.00860 0.01098 0.01540 0.01571 0.01703 Eigenvalues --- 0.01811 0.01861 0.01927 0.01999 0.02080 Eigenvalues --- 0.02100 0.02125 0.02148 0.02171 0.02185 Eigenvalues --- 0.02201 0.02212 0.02227 0.02329 0.02387 Eigenvalues --- 0.02444 0.02517 0.02583 0.02638 0.02824 Eigenvalues --- 0.03248 0.03431 0.04117 0.05202 0.05487 Eigenvalues --- 0.05697 0.05917 0.06676 0.06752 0.07443 Eigenvalues --- 0.07821 0.08555 0.09069 0.09455 0.12092 Eigenvalues --- 0.13112 0.14472 0.15383 0.15715 0.15908 Eigenvalues --- 0.15993 0.16004 0.16022 0.16092 0.16159 Eigenvalues --- 0.16926 0.17152 0.17993 0.19311 0.20433 Eigenvalues --- 0.21922 0.22223 0.22748 0.22920 0.23816 Eigenvalues --- 0.23937 0.24149 0.24417 0.24776 0.24980 Eigenvalues --- 0.25283 0.25761 0.27089 0.28238 0.28780 Eigenvalues --- 0.29847 0.30713 0.31269 0.32461 0.32695 Eigenvalues --- 0.33343 0.33625 0.34260 0.34566 0.35009 Eigenvalues --- 0.35080 0.35262 0.35367 0.35377 0.35447 Eigenvalues --- 0.35481 0.35581 0.35683 0.35972 0.36062 Eigenvalues --- 0.36374 0.37365 0.38784 0.39979 0.42387 Eigenvalues --- 0.42793 0.43674 0.45859 0.45908 0.46680 Eigenvalues --- 0.47036 0.47761 0.48744 0.49529 0.50519 Eigenvalues --- 0.51098 0.51944 0.52460 0.53269 0.54080 Eigenvalues --- 0.55478 0.56708 0.57157 0.58755 0.61188 Eigenvalues --- 0.64819 0.68661 1.29920 Eigenvalue 1 is 6.43D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50806 0.50662 0.47986 0.47842 0.06164 D92 D83 D4 D99 D84 1 0.06020 0.06000 -0.05008 -0.04612 0.03294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.74646181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51137 0.48863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011016 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00001 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88830 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90420 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87323 0.00000 0.00000 0.00000 0.00001 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00001 1.97956 A22 2.00553 0.00000 0.00000 0.00001 0.00001 2.00554 A23 2.00211 0.00000 0.00000 0.00001 0.00001 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00001 -0.00001 2.11721 A25 2.10875 -0.00000 -0.00001 -0.00001 -0.00002 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00001 2.03165 A27 2.14726 0.00000 0.00000 0.00001 0.00001 2.14727 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 -0.00001 -0.00001 2.07654 A30 2.10665 0.00000 0.00000 0.00002 0.00002 2.10667 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08185 -0.00000 -0.00000 -0.00000 -0.00001 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06503 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00001 0.00001 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08575 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03203 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12834 0.00000 0.00001 -0.00000 0.00001 2.12834 A47 1.93499 -0.00000 0.00000 0.00000 0.00001 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09793 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00878 0.00000 0.00000 -0.00000 0.00000 0.00878 D2 3.13808 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D3 -0.00849 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13786 0.00000 0.00001 -0.00000 0.00001 3.13787 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89812 D6 1.64377 -0.00000 0.00000 0.00000 0.00001 1.64378 D7 2.86325 0.00000 0.00000 0.00000 0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13149 0.00000 0.00000 0.00001 0.00001 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00001 -0.00132 D13 3.13356 0.00000 0.00001 0.00003 0.00004 3.13360 D14 0.00506 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00279 -0.00000 0.00000 0.00000 0.00001 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00001 3.13439 D18 -3.13678 -0.00000 -0.00002 -0.00003 -0.00005 -3.13682 D19 0.00042 -0.00000 -0.00002 -0.00004 -0.00006 0.00036 D20 -0.82765 -0.00000 0.00000 0.00003 0.00003 -0.82763 D21 -2.98107 -0.00000 0.00000 0.00003 0.00003 -2.98104 D22 1.22519 0.00000 0.00000 0.00003 0.00003 1.22522 D23 2.30565 0.00000 0.00002 0.00006 0.00008 2.30573 D24 0.15223 0.00000 0.00002 0.00007 0.00009 0.15232 D25 -1.92470 0.00000 0.00002 0.00007 0.00009 -1.92461 D26 -0.00643 0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00001 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13967 -0.00000 -0.00002 0.00000 -0.00002 -3.13969 D30 1.20838 0.00000 -0.00000 -0.00001 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00001 -0.00002 -0.00002 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 -0.00000 -0.00001 -0.00001 -2.96570 D34 0.81834 -0.00000 -0.00001 -0.00002 -0.00003 0.81831 D35 -0.48576 0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86349 0.00000 -0.00000 -0.00001 -0.00001 -0.86351 D37 2.92053 -0.00000 -0.00001 -0.00002 -0.00003 2.92050 D38 1.61643 0.00000 -0.00000 -0.00001 -0.00001 1.61641 D39 -0.03984 0.00000 -0.00000 0.00002 0.00002 -0.03983 D40 -2.55997 0.00000 0.00001 0.00002 0.00003 -2.55994 D41 2.45052 0.00000 0.00000 0.00003 0.00003 2.45055 D42 -0.06961 0.00000 0.00001 0.00003 0.00004 -0.06956 D43 0.07447 -0.00000 0.00001 -0.00001 -0.00000 0.07447 D44 2.66976 -0.00000 -0.00000 -0.00001 -0.00002 2.66975 D45 -2.39755 0.00000 0.00001 -0.00001 0.00000 -2.39754 D46 0.19775 -0.00000 -0.00000 -0.00001 -0.00001 0.19774 D47 -2.86870 -0.00000 0.00001 -0.00001 0.00000 -2.86870 D48 0.28796 -0.00000 0.00000 -0.00001 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00001 -0.00001 -0.27984 D50 2.87683 -0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30126 0.00000 0.00001 -0.00001 0.00000 2.30127 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05980 -0.00000 -0.00001 0.00001 -0.00000 0.05979 D54 3.06514 -0.00000 -0.00001 -0.00000 -0.00002 3.06513 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51899 -0.00000 -0.00000 0.00000 -0.00000 0.51899 D57 1.22671 0.00000 -0.00001 0.00002 0.00001 1.22672 D58 -2.05114 -0.00000 -0.00001 0.00001 -0.00000 -2.05114 D59 -0.20717 -0.00000 -0.00000 0.00000 -0.00000 -0.20717 D60 -2.55906 -0.00000 -0.00001 0.00000 -0.00001 -2.55907 D61 2.32199 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02989 -0.00000 -0.00000 -0.00000 -0.00001 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21028 0.00000 -0.00000 0.00000 0.00000 -0.21028 D65 -0.02305 0.00000 0.00000 0.00000 0.00001 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91614 D67 -2.83434 0.00000 0.00000 0.00001 0.00001 -2.83433 D68 0.50653 0.00000 0.00001 0.00001 0.00002 0.50655 D69 0.50553 0.00000 0.00000 0.00001 0.00001 0.50555 D70 -2.43678 0.00000 0.00001 0.00001 0.00002 -2.43676 D71 -0.26979 -0.00000 -0.00001 -0.00002 -0.00002 -0.26981 D72 2.65757 -0.00000 -0.00001 -0.00002 -0.00003 2.65754 D73 2.74809 0.00000 0.00000 -0.00000 0.00000 2.74809 D74 -0.25175 0.00000 0.00001 0.00001 0.00002 -0.25173 D75 -0.11241 -0.00000 -0.00007 0.00006 -0.00001 -0.11242 D76 3.01621 -0.00000 -0.00007 0.00005 -0.00002 3.01619 D77 1.20750 -0.00000 -0.00006 0.00005 -0.00001 1.20749 D78 -1.94706 -0.00000 -0.00006 0.00005 -0.00002 -1.94708 D79 -2.72956 -0.00000 -0.00005 0.00006 0.00000 -2.72956 D80 0.39906 -0.00000 -0.00006 0.00005 -0.00001 0.39906 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13713 0.00000 0.00002 -0.00000 0.00002 -3.13711 D83 -3.13991 0.00000 -0.00002 0.00000 -0.00001 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D85 -3.11784 0.00000 -0.00013 -0.00002 -0.00015 -3.11798 D86 0.02477 -0.00000 -0.00014 -0.00002 -0.00015 0.02461 D87 0.02637 -0.00000 -0.00015 -0.00002 -0.00017 0.02620 D88 -3.11421 -0.00000 -0.00016 -0.00002 -0.00017 -3.11439 D89 -3.13899 -0.00000 -0.00001 -0.00000 -0.00002 -3.13901 D90 0.00431 -0.00000 -0.00002 -0.00000 -0.00002 0.00429 D91 0.00160 -0.00000 -0.00001 -0.00000 -0.00001 0.00159 D92 -3.13829 0.00000 -0.00001 -0.00000 -0.00002 -3.13830 D93 3.13943 0.00000 0.00001 0.00000 0.00002 3.13945 D94 -0.00164 0.00000 0.00001 0.00000 0.00001 -0.00163 D95 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00117 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13904 -0.00000 0.00001 0.00000 0.00001 3.13905 D100 -0.00167 -0.00000 0.00001 0.00000 0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14041 -0.00000 0.00001 0.00000 0.00001 3.14042 D104 -0.00056 0.00000 0.00000 0.00000 0.00001 -0.00055 D105 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00001 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000602 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.198344D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662995 5.297778 7.303334 2 9 0 -1.115655 7.886507 3.840085 3 9 0 3.871931 9.625102 3.880092 4 8 0 3.127774 5.625960 4.908626 5 1 0 3.270863 5.387741 3.971002 6 7 0 5.251978 7.466596 0.949426 7 7 0 4.356702 6.059002 2.460607 8 7 0 4.951621 7.099744 3.082246 9 7 0 2.052731 7.546106 8.478878 10 7 0 -0.382011 9.414994 15.449680 11 6 0 4.559725 6.325063 1.182888 12 6 0 5.477017 7.928073 2.167998 13 6 0 4.940485 7.187537 4.534512 14 6 0 3.542892 6.931856 5.064704 15 6 0 2.414201 8.001717 4.925953 16 6 0 1.062420 7.494103 4.595403 17 6 0 0.109824 8.335995 4.151271 18 6 0 0.327222 9.769227 4.247345 19 6 0 1.611864 10.168359 4.193432 20 6 0 2.643384 9.340768 4.360110 21 6 0 3.073965 7.582605 6.296129 22 6 0 2.299836 6.919761 7.366356 23 6 0 1.022905 5.519370 8.877805 24 6 0 1.327130 6.766001 9.352731 25 6 0 0.954282 7.320362 10.668104 26 6 0 0.241215 6.558270 11.603461 27 6 0 -0.105394 7.092045 12.834233 28 6 0 0.262247 8.406754 13.145896 29 6 0 0.975390 9.178479 12.222274 30 6 0 1.316463 8.633913 10.993257 31 6 0 -0.094718 8.965178 14.421959 32 1 0 4.195574 5.673709 0.401669 33 1 0 5.998634 8.836080 2.433794 34 1 0 0.841136 6.442145 4.726940 35 1 0 -0.509810 10.399905 4.541777 36 1 0 3.695399 8.382374 6.686681 37 1 0 0.469941 4.725123 9.357404 38 1 0 -0.047264 5.538189 11.375066 39 1 0 -0.657003 6.498787 13.554644 40 1 0 1.257038 10.195751 12.470027 41 1 0 1.868179 9.222257 10.270015 42 1 0 5.320316 8.165688 4.818285 43 1 0 5.591573 6.411027 4.944899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139699 0.000000 3 F 5.943375 5.282076 0.000000 4 O 2.826289 4.925296 4.195806 0.000000 5 H 3.701050 5.050001 4.280744 0.977937 0.000000 6 N 7.612931 7.005640 3.892619 4.855455 4.168498 7 N 5.593525 5.932067 3.868721 2.773190 1.977607 8 N 5.646214 6.164832 2.860021 2.972225 2.558474 9 N 2.566861 5.627872 5.364749 4.193969 5.144252 10 N 9.353955 11.732741 12.328647 11.738364 12.701272 11 C 6.848811 6.458230 4.317202 4.052203 3.211435 12 C 6.916422 6.801539 2.896114 4.281321 3.817228 13 C 4.688231 6.135766 2.740765 2.421653 2.518818 14 C 3.348983 4.910510 2.960598 1.379147 1.911668 15 C 3.677980 3.694897 2.419541 2.480667 2.911816 16 C 3.537997 2.338481 3.598080 2.802455 3.115101 17 C 4.645277 1.341892 3.986074 4.126245 4.326299 18 C 5.578280 2.406738 3.566596 5.044506 5.285716 19 C 5.778984 3.573663 2.345467 4.841784 5.065181 20 C 5.096028 4.063948 1.349293 3.786199 4.021387 21 C 2.868054 4.865945 3.262786 2.399275 3.203499 22 C 1.743665 5.003476 4.684483 2.898248 3.849469 23 C 1.713995 5.962835 7.067610 4.494021 5.398830 24 C 2.543326 6.132862 6.678342 4.928700 5.885635 25 C 3.989335 7.157304 7.739612 6.384877 7.345253 26 C 4.701211 7.992203 9.068516 7.349982 8.294777 27 C 6.077617 9.085510 10.119887 8.684355 9.636422 28 C 6.764862 9.421645 10.018449 9.154053 10.116565 29 C 6.303064 8.735145 8.842026 8.410862 9.366023 30 C 4.986523 7.592212 7.622990 7.025053 7.979309 31 C 8.198426 10.685593 11.282764 10.584817 11.547627 32 H 7.361267 6.702859 5.274247 4.631969 3.698243 33 H 7.418204 7.313852 2.690204 4.967040 4.657765 34 H 2.936467 2.588768 4.475945 2.434724 2.754412 35 H 6.195076 2.678915 4.498645 6.013081 6.304051 36 H 3.745085 5.612062 3.074488 3.328888 4.064845 37 H 2.443464 6.553570 8.098412 5.259964 6.107173 38 H 4.422870 7.964421 9.393486 7.204403 8.114971 39 H 6.775226 9.823888 11.130230 9.478396 10.416753 40 H 7.130894 9.243277 8.997237 9.030915 9.970249 41 H 4.923904 7.213286 6.708831 6.577570 7.506570 42 H 5.270329 6.515868 2.260069 3.356429 3.554593 43 H 4.715428 6.955901 3.797533 2.586107 2.716852 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181329 6.613572 6.142185 0.000000 10 N 15.677865 14.227934 13.666069 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411353 12 C 1.322316 2.198670 1.340903 7.190190 14.592540 13 C 3.609396 2.432175 1.454960 4.901603 12.346312 14 C 4.488032 2.864521 2.437795 3.775509 11.376228 15 C 4.914479 3.691257 3.263635 3.600211 10.980209 16 C 5.553945 4.179613 4.191784 4.008091 11.117173 17 C 6.119593 5.106762 5.110199 4.809053 11.360466 18 C 6.358585 5.761502 5.465223 5.081881 11.230352 19 C 5.574364 5.236758 4.669595 5.043373 11.456274 20 C 4.685088 4.160957 3.461660 4.531438 11.495090 21 C 5.774463 4.321806 3.753371 2.410113 9.954342 22 C 7.084572 5.388690 5.041623 1.300413 8.874605 23 C 9.194343 7.251610 7.177806 2.308104 7.767832 24 C 9.301118 7.561715 7.250332 1.377927 6.863754 25 C 10.627525 8.973879 8.577450 2.459728 5.388565 26 C 11.808525 10.038838 9.751524 3.744387 4.831427 27 C 13.041869 11.339735 10.985204 4.881884 3.509013 28 C 13.211177 11.681263 11.179247 5.072240 2.595965 29 C 12.177720 10.791411 10.181929 4.223544 3.509220 30 C 10.850320 9.416970 8.840371 2.836815 4.832661 31 C 14.571961 13.089497 12.551274 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563816 16.167688 33 H 2.153214 3.226269 2.128752 7.333294 14.507276 34 H 5.897003 4.200270 4.475885 4.094353 11.194243 35 H 7.396452 6.845265 6.545879 5.496503 10.953023 36 H 6.014789 4.867759 4.026809 2.570928 9.720171 37 H 10.053739 8.028198 8.068575 3.351863 7.735408 38 H 11.853045 9.956593 9.808067 4.102392 5.634195 39 H 13.955079 12.182294 11.894912 5.848328 3.488703 40 H 12.495282 11.265393 10.552992 4.856235 3.489183 41 H 10.070046 8.785544 8.104117 2.460023 5.650613 42 H 3.932108 3.305347 2.070267 4.945799 12.128638 43 H 4.146487 2.796522 2.086467 5.128432 12.452227 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481699 2.537056 0.000000 14 C 4.058404 3.622733 1.516490 0.000000 15 C 4.628712 4.122206 2.682951 1.561345 0.000000 16 C 5.024247 5.056609 3.890640 2.586331 1.481299 17 C 5.714610 5.736422 4.980072 3.819937 2.453981 18 C 6.258373 5.850976 5.294316 4.365694 2.817814 19 C 5.702998 4.905168 4.481222 3.868196 2.423771 20 C 4.781379 3.851044 3.153331 2.666163 1.471652 21 C 5.471209 4.789099 2.596780 1.469617 1.577443 22 C 6.610298 6.175282 3.881246 2.615901 2.671943 23 C 8.507055 8.406098 6.082303 4.783847 4.869794 24 C 8.797183 8.378089 6.037322 4.829522 4.722826 25 C 10.196037 9.647604 7.316311 6.184653 5.963884 26 C 11.282387 10.877405 8.511707 7.334574 7.168997 27 C 12.573998 12.067760 9.713670 8.584942 8.349656 28 C 12.880812 12.162945 9.875644 8.845543 8.506611 29 C 11.952301 11.086778 8.876233 7.929073 7.529359 30 C 10.587392 9.782312 7.545921 6.557570 6.198135 31 C 14.279603 13.501088 11.237210 10.243282 9.868995 32 H 1.080357 3.137543 4.463962 4.873687 5.390923 33 H 3.152845 1.080373 2.872348 4.071660 4.444679 34 H 5.138279 5.499779 4.171007 2.766476 2.224051 35 H 7.320291 6.898325 6.326538 5.359591 3.801149 36 H 5.938967 4.878427 2.758570 2.181300 2.210551 37 H 9.279486 9.328305 7.022075 5.721886 5.844141 38 H 11.212672 10.999970 8.625031 7.392712 7.329314 39 H 13.427761 13.012485 10.638093 9.481864 9.281455 40 H 12.381012 11.361443 9.251461 8.409337 7.941402 41 H 9.910299 8.963332 6.817268 5.928395 5.508799 42 H 4.145180 2.665528 1.087004 2.177682 2.912728 43 H 3.901901 3.166344 1.093298 2.117241 3.553357 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452806 0.000000 19 C 2.759550 2.369696 1.346298 0.000000 20 C 2.442331 2.733516 2.358155 1.332937 0.000000 21 C 2.635643 3.735524 4.064902 3.639395 2.650416 22 C 3.088568 4.139884 4.662498 4.592836 3.875154 23 C 4.715941 5.577384 6.323482 6.625958 6.135031 24 C 4.819998 5.567935 6.007008 6.186718 5.769594 25 C 6.076148 6.649340 6.900455 7.103863 6.835634 26 C 7.117797 7.662421 8.026835 8.355833 8.122736 27 C 8.330892 8.774255 9.004949 9.331459 9.188215 28 C 8.636212 8.996195 9.002487 9.223412 9.150532 29 C 7.811137 8.160887 8.023004 8.114633 8.038791 30 C 6.503556 6.953955 6.911936 6.977063 6.801397 31 C 10.003211 10.291974 10.215053 10.439484 10.434513 32 H 5.542372 6.151474 6.821043 6.422998 5.614791 33 H 5.553347 6.154501 6.026992 4.910706 3.901680 34 H 1.082997 2.110184 3.400528 3.842307 3.432882 35 H 3.304310 2.190015 1.088609 2.162513 3.331277 36 H 3.477794 4.391674 4.383872 3.707715 2.727304 37 H 5.540302 6.346015 7.181647 7.589428 7.141498 38 H 7.142887 7.748264 8.297369 8.704427 8.420736 39 H 9.176877 9.611804 9.914146 10.307560 10.173930 40 H 8.327453 8.600958 8.286071 8.284242 8.271862 41 H 5.986400 6.427775 6.240695 6.155133 5.961708 42 H 4.316293 5.255772 5.275253 4.260722 2.959173 43 H 4.669950 5.863865 6.283110 5.524521 4.197282 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614014 2.217089 1.368282 0.000000 25 C 4.865799 3.587832 2.540364 1.475310 0.000000 26 C 6.102582 4.724579 3.019859 2.507618 1.401478 27 C 7.286685 5.975993 4.404507 3.778794 2.422221 28 C 7.450121 6.306029 5.208857 4.267804 2.792600 29 C 6.486142 5.516874 4.957500 3.765375 2.422496 30 C 5.124166 4.130345 3.776465 2.486068 1.400827 31 C 8.830695 7.726523 6.622712 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462694 10.891149 33 H 5.004249 6.456279 8.791116 8.601154 9.774801 34 H 2.957791 3.053268 4.256083 4.662512 6.006788 35 H 4.884503 5.289968 6.705965 6.302768 7.011349 36 H 1.085515 2.132789 4.487766 3.915250 4.949073 37 H 4.931284 3.482704 1.080099 2.213589 2.947506 38 H 6.302167 4.846377 2.716970 2.736114 2.163107 39 H 8.232911 6.871318 5.064994 4.654488 3.406367 40 H 6.945990 6.153616 5.901475 4.635260 3.406823 41 H 4.464768 3.730824 4.045257 2.677189 2.147297 42 H 2.751381 4.143464 6.476916 6.202085 7.348279 43 H 3.088165 4.117984 6.093893 6.143327 7.422024 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722521 32 H 11.912159 13.231729 13.614548 12.742829 11.368105 33 H 11.064315 12.184824 12.158930 11.007477 9.758483 34 H 6.903617 8.188192 8.664504 7.980325 6.655562 35 H 8.074006 8.937019 8.865641 7.917558 6.933656 36 H 6.279607 7.341892 7.314957 6.218925 4.926379 37 H 2.908180 4.245193 5.286797 5.319337 4.321025 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626683 9.738914 9.746347 8.644257 7.374303 43 H 8.543094 9.755040 9.982034 9.051416 7.733073 31 32 33 34 35 31 C 0.000000 32 H 15.026939 0.000000 33 H 13.448483 4.169070 0.000000 34 H 10.061556 5.527270 6.131005 0.000000 35 H 9.992434 7.849717 7.017762 4.186072 0.000000 36 H 8.633607 6.862100 4.857755 3.968866 5.133696 37 H 6.629225 9.746043 9.767435 4.952490 7.506885 38 H 4.585855 11.765860 11.286066 6.767863 8.399051 39 H 2.674227 14.043824 13.169424 8.954104 9.822023 40 H 2.674246 13.218514 11.182906 8.614982 8.125304 41 H 4.599749 10.742123 8.866575 6.285660 6.313033 42 H 11.054064 5.194372 2.568139 4.800208 6.249685 43 H 11.343380 4.809719 3.514573 4.755537 7.300721 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639117 2.235964 0.000000 39 H 8.346270 4.693901 2.458676 0.000000 40 H 6.533072 6.343163 4.959136 4.302033 0.000000 41 H 4.109066 4.797098 4.296792 4.958086 2.482183 42 H 2.485601 7.481125 8.871642 10.715916 8.898344 43 H 3.242759 6.967324 8.596824 10.638614 9.473113 41 42 43 41 H 0.000000 42 H 6.538727 0.000000 43 H 7.079798 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276451 0.0637334 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3695783720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000071 -0.000077 0.000049 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2340. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1307 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2340. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2307 1535. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000449 0.000000118 -0.000001194 2 9 0.000000154 0.000002036 -0.000000084 3 9 0.000000546 0.000001144 0.000001039 4 8 -0.000000329 0.000000721 -0.000000555 5 1 -0.000000243 0.000001169 -0.000001161 6 7 0.000000258 0.000002138 0.000000436 7 7 -0.000000119 0.000001466 -0.000000522 8 7 0.000000622 0.000001102 0.000000053 9 7 -0.000000167 -0.000000631 0.000000202 10 7 -0.000000166 -0.000003598 0.000000643 11 6 0.000000274 0.000002512 -0.000000652 12 6 0.000000103 0.000001904 0.000000150 13 6 -0.000000173 0.000000542 -0.000000073 14 6 0.000000573 0.000001191 -0.000000083 15 6 -0.000000608 0.000000508 -0.000000017 16 6 0.000000237 0.000001223 -0.000000202 17 6 0.000000542 0.000001910 0.000000346 18 6 0.000000525 0.000001435 0.000000790 19 6 0.000000570 0.000001726 0.000001349 20 6 0.000000765 0.000000839 0.000001052 21 6 0.000000071 0.000000093 0.000000136 22 6 -0.000000148 -0.000000593 -0.000000456 23 6 -0.000000660 -0.000000730 -0.000001076 24 6 -0.000000111 -0.000000813 -0.000000511 25 6 -0.000000313 -0.000001520 -0.000000180 26 6 -0.000000493 -0.000001776 -0.000000617 27 6 -0.000000404 -0.000002304 -0.000000452 28 6 -0.000000216 -0.000002560 0.000000337 29 6 -0.000000151 -0.000002424 0.000000714 30 6 -0.000000045 -0.000001908 0.000000373 31 6 -0.000000233 -0.000003109 0.000000552 32 1 0.000000053 0.000002665 -0.000000758 33 1 0.000000584 0.000001321 0.000000778 34 1 -0.000000107 0.000001325 -0.000000642 35 1 0.000000651 0.000001622 0.000001071 36 1 0.000000088 -0.000000096 0.000000429 37 1 -0.000000716 -0.000000830 -0.000001340 38 1 -0.000000614 -0.000001813 -0.000001197 39 1 -0.000000598 -0.000002615 -0.000000679 40 1 0.000000143 -0.000002445 0.000001187 41 1 0.000000124 -0.000001534 0.000000693 42 1 0.000000307 0.000000387 0.000000474 43 1 -0.000000124 0.000000199 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000085 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 116 DE= -1.36D-10 DEPred=-2.20D-10 R= 6.21D-01 Trust test= 6.21D-01 RLast= 3.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 0 Eigenvalues --- 0.00007 0.00127 0.00171 0.00257 0.00702 Eigenvalues --- 0.00988 0.01188 0.01536 0.01573 0.01707 Eigenvalues --- 0.01799 0.01840 0.01940 0.02002 0.02078 Eigenvalues --- 0.02100 0.02123 0.02147 0.02166 0.02174 Eigenvalues --- 0.02186 0.02208 0.02223 0.02332 0.02385 Eigenvalues --- 0.02458 0.02517 0.02579 0.02614 0.02806 Eigenvalues --- 0.03250 0.03397 0.04196 0.05216 0.05487 Eigenvalues --- 0.05731 0.05922 0.06616 0.06727 0.07437 Eigenvalues --- 0.07803 0.08426 0.09151 0.09749 0.12250 Eigenvalues --- 0.13187 0.14613 0.15310 0.15735 0.15872 Eigenvalues --- 0.15995 0.16004 0.16022 0.16090 0.16196 Eigenvalues --- 0.16944 0.17190 0.17989 0.19665 0.20428 Eigenvalues --- 0.21913 0.22236 0.22750 0.22923 0.23771 Eigenvalues --- 0.23934 0.24131 0.24403 0.24764 0.24984 Eigenvalues --- 0.25251 0.25773 0.27120 0.28206 0.28785 Eigenvalues --- 0.29882 0.30455 0.31253 0.32444 0.32640 Eigenvalues --- 0.33090 0.33605 0.34287 0.34574 0.35007 Eigenvalues --- 0.35077 0.35259 0.35359 0.35375 0.35448 Eigenvalues --- 0.35474 0.35579 0.35681 0.35966 0.36060 Eigenvalues --- 0.36290 0.37403 0.38810 0.39898 0.42390 Eigenvalues --- 0.42790 0.43556 0.45856 0.45904 0.46500 Eigenvalues --- 0.46996 0.47725 0.48708 0.49468 0.50412 Eigenvalues --- 0.51109 0.51821 0.52468 0.53038 0.54172 Eigenvalues --- 0.55456 0.56766 0.57317 0.58763 0.61088 Eigenvalues --- 0.64782 0.68603 1.29889 Eigenvalue 1 is 6.57D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50949 0.50460 0.47693 0.47205 0.06273 D83 D92 D4 D99 D25 1 0.05798 0.05787 -0.04822 -0.04390 -0.03257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.32637411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.24768 0.37797 0.37435 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88830 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90420 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00554 -0.00000 -0.00001 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00001 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00001 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00001 -0.00000 0.00001 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14727 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07654 0.00000 0.00001 -0.00000 0.00001 2.07655 A30 2.10667 -0.00000 -0.00001 0.00000 -0.00001 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08575 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12834 -0.00000 0.00000 0.00000 0.00001 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09793 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00878 -0.00000 0.00000 0.00000 0.00000 0.00878 D2 3.13808 -0.00000 0.00001 -0.00000 0.00000 3.13808 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89812 -0.00000 0.00000 -0.00000 0.00000 -0.89812 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64377 D7 2.86326 -0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13360 -0.00000 -0.00002 0.00001 -0.00001 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00002 -0.00001 0.00001 -3.13681 D19 0.00036 0.00000 0.00003 -0.00001 0.00002 0.00037 D20 -0.82763 -0.00000 -0.00002 0.00001 -0.00001 -0.82764 D21 -2.98104 -0.00000 -0.00002 0.00001 -0.00001 -2.98105 D22 1.22522 -0.00000 -0.00002 0.00001 -0.00001 1.22521 D23 2.30573 -0.00000 -0.00005 0.00002 -0.00003 2.30570 D24 0.15232 -0.00000 -0.00005 0.00002 -0.00003 0.15229 D25 -1.92461 -0.00000 -0.00005 0.00002 -0.00003 -1.92464 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D30 1.20837 -0.00000 0.00001 -0.00000 0.00001 1.20837 D31 -1.29081 0.00000 0.00001 -0.00000 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00001 -0.00000 0.00001 -2.59489 D33 -2.96570 0.00000 0.00001 -0.00000 0.00001 -2.96569 D34 0.81831 0.00000 0.00002 -0.00000 0.00001 0.81832 D35 -0.48578 -0.00000 0.00001 -0.00000 0.00001 -0.48577 D36 -0.86351 0.00000 0.00001 -0.00000 0.00001 -0.86350 D37 2.92050 0.00000 0.00002 -0.00000 0.00001 2.92051 D38 1.61641 -0.00000 0.00001 -0.00000 0.00001 1.61642 D39 -0.03983 -0.00000 -0.00001 0.00000 -0.00001 -0.03984 D40 -2.55994 -0.00000 -0.00002 0.00001 -0.00001 -2.55995 D41 2.45055 -0.00000 -0.00002 0.00001 -0.00002 2.45053 D42 -0.06956 -0.00000 -0.00002 0.00001 -0.00002 -0.06958 D43 0.07447 0.00000 0.00001 0.00000 0.00001 0.07448 D44 2.66975 0.00000 0.00001 -0.00000 0.00001 2.66975 D45 -2.39754 0.00000 0.00001 0.00000 0.00001 -2.39754 D46 0.19774 0.00000 0.00001 -0.00000 0.00001 0.19774 D47 -2.86870 0.00000 0.00001 -0.00000 0.00001 -2.86869 D48 0.28796 0.00000 0.00001 -0.00000 0.00000 0.28796 D49 -0.27984 0.00000 0.00001 -0.00000 0.00001 -0.27983 D50 2.87682 0.00000 0.00001 -0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00000 0.00000 2.30127 D52 -0.82526 -0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05979 0.00000 -0.00001 -0.00000 -0.00001 0.05979 D54 3.06513 0.00000 0.00000 -0.00000 -0.00000 3.06513 D55 -2.48635 0.00000 -0.00001 0.00000 -0.00001 -2.48635 D56 0.51899 0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22672 -0.00000 -0.00001 0.00000 -0.00001 1.22670 D58 -2.05114 -0.00000 -0.00001 -0.00000 -0.00001 -2.05114 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00000 -0.20717 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55907 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21028 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00001 0.00000 -0.00000 -2.83433 D68 0.50655 -0.00000 -0.00001 0.00000 -0.00001 0.50654 D69 0.50555 -0.00000 -0.00001 0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00001 0.00000 -0.00001 -2.43677 D71 -0.26981 0.00000 0.00001 -0.00001 0.00001 -0.26981 D72 2.65754 0.00000 0.00002 -0.00001 0.00001 2.65755 D73 2.74809 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25173 -0.00000 -0.00001 0.00000 -0.00000 -0.25174 D75 -0.11242 -0.00000 -0.00004 -0.00000 -0.00005 -0.11247 D76 3.01619 -0.00000 -0.00004 -0.00001 -0.00005 3.01614 D77 1.20749 -0.00000 -0.00004 -0.00000 -0.00005 1.20745 D78 -1.94708 -0.00000 -0.00004 -0.00001 -0.00004 -1.94712 D79 -2.72956 -0.00000 -0.00004 -0.00000 -0.00005 -2.72960 D80 0.39906 -0.00000 -0.00004 -0.00000 -0.00004 0.39901 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D83 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D85 -3.11798 0.00000 0.00001 0.00001 0.00002 -3.11797 D86 0.02461 0.00000 0.00001 0.00000 0.00001 0.02463 D87 0.02620 0.00000 0.00001 0.00000 0.00002 0.02622 D88 -3.11439 -0.00000 0.00001 0.00000 0.00001 -3.11437 D89 -3.13901 -0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D91 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D92 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D93 3.13945 0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D95 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D96 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000043 0.000004 NO Predicted change in Energy=-6.412971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662919 5.297812 7.303312 2 9 0 -1.115641 7.886475 3.839978 3 9 0 3.871931 9.625109 3.880112 4 8 0 3.127773 5.625966 4.908643 5 1 0 3.270876 5.387739 3.971024 6 7 0 5.251988 7.466601 0.949453 7 7 0 4.356734 6.058993 2.460634 8 7 0 4.951634 7.099746 3.082272 9 7 0 2.052713 7.546117 8.478880 10 7 0 -0.381926 9.414959 15.449731 11 6 0 4.559754 6.325056 1.182915 12 6 0 5.477016 7.928084 2.168024 13 6 0 4.940482 7.187546 4.534538 14 6 0 3.542884 6.931866 5.064714 15 6 0 2.414184 8.001717 4.925934 16 6 0 1.062416 7.494091 4.595355 17 6 0 0.109827 8.335974 4.151193 18 6 0 0.327211 9.769208 4.247261 19 6 0 1.611852 10.168353 4.193383 20 6 0 2.643372 9.340767 4.360093 21 6 0 3.073931 7.582622 6.296125 22 6 0 2.299798 6.919779 7.366350 23 6 0 1.022844 5.519399 8.877789 24 6 0 1.327102 6.766016 9.352729 25 6 0 0.954278 7.320367 10.668113 26 6 0 0.241218 6.558271 11.603471 27 6 0 -0.105369 7.092036 12.834254 28 6 0 0.262290 8.406738 13.145927 29 6 0 0.975428 9.178466 12.222304 30 6 0 1.316478 8.633910 10.993275 31 6 0 -0.094652 8.965152 14.422001 32 1 0 4.195616 5.673694 0.401697 33 1 0 5.998616 8.836100 2.433820 34 1 0 0.841135 6.442133 4.726893 35 1 0 -0.509836 10.399881 4.541661 36 1 0 3.695351 8.382402 6.686679 37 1 0 0.469864 4.725159 9.357383 38 1 0 -0.047272 5.538195 11.375069 39 1 0 -0.656972 6.498775 13.554667 40 1 0 1.257090 10.195732 12.470064 41 1 0 1.868190 9.222256 10.270032 42 1 0 5.320310 8.165698 4.818312 43 1 0 5.591565 6.411038 4.944935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139675 0.000000 3 F 5.943360 5.282077 0.000000 4 O 2.826291 4.925293 4.195806 0.000000 5 H 3.701048 5.049989 4.280752 0.977937 0.000000 6 N 7.612921 7.005578 3.892619 4.855451 4.168496 7 N 5.593528 5.932046 3.868738 2.773194 1.977611 8 N 5.646218 6.164811 2.860029 2.972226 2.558475 9 N 2.566861 5.627942 5.364739 4.193963 5.144248 10 N 9.353953 11.732901 12.328647 11.738355 12.701267 11 C 6.848805 6.458183 4.317213 4.052202 3.211436 12 C 6.916418 6.801491 2.896107 4.281318 3.817226 13 C 4.688243 6.135760 2.740764 2.421652 2.518817 14 C 3.348987 4.910510 2.960593 1.379148 1.911668 15 C 3.677964 3.694895 2.419539 2.480665 2.911813 16 C 3.537976 2.338481 3.598081 2.802453 3.115093 17 C 4.645253 1.341892 3.986074 4.126242 4.326290 18 C 5.578256 2.406737 3.566595 5.044504 5.285711 19 C 5.778964 3.573664 2.345466 4.841786 5.065183 20 C 5.096009 4.063947 1.349293 3.786198 4.021389 21 C 2.868054 4.865953 3.262771 2.399272 3.203497 22 C 1.743664 5.003501 4.684471 2.898244 3.849465 23 C 1.713995 5.962861 7.067597 4.494019 5.398827 24 C 2.543326 6.132931 6.678331 4.928694 5.885631 25 C 3.989334 7.157407 7.739605 6.384870 7.345249 26 C 4.701209 7.992310 9.068509 7.349974 8.294771 27 C 6.077615 9.085636 10.119883 8.684347 9.636416 28 C 6.764861 9.421786 10.018446 9.154045 10.116561 29 C 6.303063 8.735284 8.842023 8.410855 9.366019 30 C 4.986522 7.592333 7.622985 7.025046 7.979306 31 C 8.198425 10.685746 11.282763 10.584808 11.547623 32 H 7.361259 6.702808 5.274261 4.631969 3.698244 33 H 7.418200 7.313804 2.690184 4.967036 4.657763 34 H 2.936449 2.588767 4.475947 2.434723 2.754402 35 H 6.195053 2.678912 4.498645 6.013081 6.304045 36 H 3.745091 5.612067 3.074462 3.328887 4.064845 37 H 2.443465 6.553587 8.098399 5.259964 6.107172 38 H 4.422867 7.964511 9.393477 7.204393 8.114964 39 H 6.775223 9.824015 11.130226 9.478387 10.416746 40 H 7.130893 9.243424 8.997237 9.030908 9.970246 41 H 4.923904 7.213401 6.708826 6.577564 7.506568 42 H 5.270341 6.515871 2.260067 3.356429 3.554593 43 H 4.715450 6.955894 3.797531 2.586102 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613572 6.142179 0.000000 10 N 15.677855 14.227931 13.666057 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810720 15.411351 12 C 1.322316 2.198671 1.340903 7.190177 14.592523 13 C 3.609396 2.432174 1.454960 4.901594 12.346289 14 C 4.488023 2.864523 2.437794 3.775505 11.376223 15 C 4.914456 3.691257 3.263632 3.600231 10.980245 16 C 5.553906 4.179602 4.191771 4.008137 11.117254 17 C 6.119540 5.106746 5.110181 4.809112 11.360589 18 C 6.358534 5.761491 5.465209 5.081938 11.230481 19 C 5.574329 5.236758 4.669589 5.043408 11.456357 20 C 4.685066 4.160961 3.461659 4.531452 11.495129 21 C 5.774452 4.321807 3.753370 2.410112 9.954341 22 C 7.084561 5.388690 5.041621 1.300413 8.874605 23 C 9.194333 7.251611 7.177807 2.308104 7.767830 24 C 9.301107 7.561714 7.250327 1.377926 6.863753 25 C 10.627514 8.973877 8.577442 2.459728 5.388565 26 C 11.808513 10.038836 9.751515 3.744386 4.831427 27 C 13.041858 11.339732 10.985194 4.881884 3.509013 28 C 13.211167 11.681261 11.179237 5.072239 2.595965 29 C 12.177710 10.791410 10.181919 4.223544 3.509220 30 C 10.850310 9.416970 8.840362 2.836815 4.832661 31 C 14.571951 13.089495 12.551262 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563813 16.167693 33 H 2.153213 3.226270 2.128753 7.333278 14.507251 34 H 5.896966 4.200257 4.475873 4.094400 11.194321 35 H 7.396398 6.845253 6.545867 5.496574 10.953192 36 H 6.014779 4.867762 4.026810 2.570917 9.720157 37 H 10.053730 8.028201 8.068577 3.351863 7.735404 38 H 11.853033 9.956588 9.808057 4.102390 5.634196 39 H 13.955067 12.182291 11.894901 5.848327 3.488703 40 H 12.495273 11.265393 10.552981 4.856235 3.489183 41 H 10.070035 8.785544 8.104108 2.460024 5.650614 42 H 3.932108 3.305348 2.070268 4.945789 12.128612 43 H 4.146493 2.796515 2.086467 5.128415 12.452183 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622725 1.516490 0.000000 15 C 4.628699 4.122187 2.682955 1.561346 0.000000 16 C 5.024218 5.056578 3.890638 2.586332 1.481298 17 C 5.714571 5.736380 4.980068 3.819937 2.453980 18 C 6.258339 5.850935 5.294315 4.365694 2.817814 19 C 5.702980 4.905138 4.481225 3.868197 2.423774 20 C 4.781370 3.851023 3.153333 2.666162 1.471652 21 C 5.471203 4.789090 2.596784 1.469616 1.577444 22 C 6.610292 6.175272 3.881246 2.615900 2.671947 23 C 8.507050 8.406091 6.082305 4.783848 4.869794 24 C 8.797178 8.378077 6.037315 4.829520 4.722840 25 C 10.196033 9.647590 7.316297 6.184649 5.963907 26 C 11.282382 10.877391 8.511692 7.334570 7.169018 27 C 12.573994 12.067745 9.713652 8.584937 8.349683 28 C 12.880810 12.162929 9.875624 8.845538 8.506643 29 C 11.952299 11.086762 8.876213 7.929068 7.529394 30 C 10.587390 9.782297 7.545904 6.557566 6.198166 31 C 14.279601 13.501072 11.237188 10.243277 9.869030 32 H 1.080357 3.137543 4.463961 4.873683 5.390910 33 H 3.152845 1.080373 2.872350 4.071650 4.444657 34 H 5.138250 5.499750 4.171006 2.766480 2.224052 35 H 7.320254 6.898284 6.326541 5.359594 3.801152 36 H 5.938963 4.878419 2.758576 2.181300 2.210550 37 H 9.279482 9.328300 7.022080 5.721888 5.844138 38 H 11.212665 10.999955 8.625017 7.392707 7.329329 39 H 13.427757 13.012470 10.638074 9.481859 9.281480 40 H 12.381012 11.361427 9.251440 8.409333 7.941440 41 H 9.910297 8.963316 6.817252 5.928391 5.508830 42 H 4.145180 2.665528 1.087004 2.177683 2.912737 43 H 3.901900 3.166353 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635650 3.735531 4.064907 3.639396 2.650411 22 C 3.088585 4.139905 4.662516 4.592844 3.875152 23 C 4.715953 5.577402 6.323493 6.625961 6.135026 24 C 4.820037 5.567990 6.007058 6.186746 5.769603 25 C 6.076204 6.649421 6.900534 7.103911 6.835654 26 C 7.117852 7.662503 8.026914 8.355880 8.122755 27 C 8.330956 8.774352 9.005045 9.331518 9.188241 28 C 8.636284 8.996305 9.002600 9.223483 9.150565 29 C 7.811212 8.160998 8.023121 8.114707 8.038826 30 C 6.503623 6.954054 6.912037 6.977126 6.801426 31 C 10.003289 10.292093 10.215176 10.439562 10.434551 32 H 5.542343 6.151434 6.821008 6.422981 5.614784 33 H 5.553314 6.154457 6.026947 4.910669 3.901652 34 H 1.082997 2.110184 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477798 4.391677 4.383874 3.707710 2.727293 37 H 5.540308 6.346025 7.181652 7.589426 7.141490 38 H 7.142931 7.748331 8.297431 8.704462 8.420749 39 H 9.176939 9.611899 9.914240 10.307618 10.173955 40 H 8.327532 8.601077 8.286198 8.284325 8.271902 41 H 5.986467 6.427872 6.240797 6.155199 5.961739 42 H 4.316298 5.255776 5.275261 4.260731 2.959181 43 H 4.669947 5.863861 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540363 1.475309 0.000000 26 C 6.102580 4.724578 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450120 6.306029 5.208855 4.267804 2.792600 29 C 6.486141 5.516875 4.957499 3.765375 2.422496 30 C 5.124165 4.130345 3.776464 2.486068 1.400826 31 C 8.830694 7.726523 6.622710 5.705708 4.230514 32 H 6.296544 7.324838 9.051764 9.462691 10.891148 33 H 5.004238 6.456268 8.791107 8.601139 9.774783 34 H 2.957801 3.053289 4.256101 4.662556 6.006846 35 H 4.884515 5.289992 6.705984 6.302832 7.011451 36 H 1.085515 2.132788 4.487766 3.915243 4.949062 37 H 4.931284 3.482704 1.080099 2.213589 2.947503 38 H 6.302164 4.846375 2.716967 2.736112 2.163107 39 H 8.232909 6.871317 5.064992 4.654487 3.406367 40 H 6.945990 6.153617 5.901474 4.635259 3.406823 41 H 4.464768 3.730825 4.045257 2.677188 2.147297 42 H 2.751387 4.143466 6.476919 6.202077 7.348265 43 H 3.088172 4.117985 6.093896 6.143313 7.421999 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231729 13.614551 12.742833 11.368107 33 H 11.064296 12.184803 12.158908 11.007454 9.758462 34 H 6.903674 8.188257 8.664576 7.980397 6.655628 35 H 8.074108 8.937144 8.865788 7.917710 6.933787 36 H 6.279597 7.341879 7.314943 6.218910 4.926364 37 H 2.908177 4.245190 5.286793 5.319334 4.321023 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626668 9.738895 9.746325 8.644235 7.374285 43 H 8.543067 9.755007 9.981997 9.051379 7.733043 31 32 33 34 35 31 C 0.000000 32 H 15.026944 0.000000 33 H 13.448459 4.169070 0.000000 34 H 10.061632 5.527239 6.130977 0.000000 35 H 9.992594 7.849677 7.017718 4.186072 0.000000 36 H 8.633593 6.862096 4.857745 3.968873 5.133705 37 H 6.629221 9.746038 9.767429 4.952502 7.506894 38 H 4.585856 11.765856 11.286049 6.767911 8.399133 39 H 2.674226 14.043824 13.169403 8.954168 9.822146 40 H 2.674246 13.218519 11.182883 8.615058 8.125471 41 H 4.599750 10.742125 8.866553 6.285724 6.313165 42 H 11.054040 5.194373 2.568139 4.800213 6.249697 43 H 11.343339 4.809716 3.514587 4.755534 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639107 2.235960 0.000000 39 H 8.346258 4.693897 2.458677 0.000000 40 H 6.533056 6.343160 4.959136 4.302033 0.000000 41 H 4.109050 4.797096 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871628 10.715897 8.898321 43 H 3.242773 6.967331 8.596800 10.638580 9.473075 41 42 43 41 H 0.000000 42 H 6.538708 0.000000 43 H 7.079769 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276438 0.0637331 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3689410108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000043 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2423 2005. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000452 -0.000000052 -0.000001117 2 9 0.000000192 0.000002062 -0.000000104 3 9 0.000000627 0.000001140 0.000001088 4 8 -0.000000231 0.000000757 -0.000000827 5 1 -0.000000237 0.000001175 -0.000000999 6 7 0.000000333 0.000002214 0.000000258 7 7 -0.000000053 0.000001631 -0.000000627 8 7 0.000000228 0.000001364 0.000000001 9 7 -0.000000083 -0.000000771 -0.000000079 10 7 -0.000000188 -0.000003566 0.000000731 11 6 0.000000179 0.000002277 -0.000000549 12 6 0.000000363 0.000001654 0.000000243 13 6 0.000000028 0.000000589 0.000000023 14 6 0.000000001 0.000000700 -0.000000160 15 6 0.000000095 0.000000832 0.000000215 16 6 0.000000164 0.000001317 -0.000000108 17 6 0.000000441 0.000001623 0.000000280 18 6 0.000000601 0.000001675 0.000000919 19 6 0.000000595 0.000001380 0.000001192 20 6 0.000000468 0.000001053 0.000000859 21 6 0.000000017 0.000000137 -0.000000026 22 6 -0.000000135 -0.000000235 -0.000000288 23 6 -0.000000519 -0.000000760 -0.000001075 24 6 -0.000000305 -0.000000945 -0.000000417 25 6 -0.000000295 -0.000001575 -0.000000223 26 6 -0.000000529 -0.000001835 -0.000000561 27 6 -0.000000445 -0.000002408 -0.000000412 28 6 -0.000000241 -0.000002543 0.000000337 29 6 -0.000000029 -0.000002335 0.000000678 30 6 -0.000000062 -0.000001713 0.000000467 31 6 -0.000000209 -0.000003155 0.000000401 32 1 0.000000049 0.000002700 -0.000000760 33 1 0.000000517 0.000001351 0.000000832 34 1 -0.000000077 0.000001335 -0.000000625 35 1 0.000000666 0.000001624 0.000001147 36 1 0.000000149 -0.000000207 0.000000466 37 1 -0.000000695 -0.000000861 -0.000001459 38 1 -0.000000670 -0.000001696 -0.000001098 39 1 -0.000000621 -0.000002622 -0.000000691 40 1 0.000000137 -0.000002455 0.000001174 41 1 0.000000077 -0.000001543 0.000000762 42 1 0.000000249 0.000000406 0.000000469 43 1 -0.000000101 0.000000282 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001067 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 0.000000028 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 117 DE= -4.91D-11 DEPred=-6.41D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 0 Eigenvalues --- 0.00004 0.00137 0.00164 0.00281 0.00673 Eigenvalues --- 0.01021 0.01192 0.01531 0.01568 0.01683 Eigenvalues --- 0.01779 0.01828 0.01933 0.02008 0.02076 Eigenvalues --- 0.02100 0.02124 0.02147 0.02169 0.02181 Eigenvalues --- 0.02191 0.02209 0.02223 0.02331 0.02378 Eigenvalues --- 0.02452 0.02517 0.02575 0.02599 0.02811 Eigenvalues --- 0.03228 0.03391 0.04112 0.05235 0.05461 Eigenvalues --- 0.05733 0.05910 0.06630 0.06730 0.07455 Eigenvalues --- 0.07819 0.08491 0.09156 0.09892 0.12246 Eigenvalues --- 0.13181 0.14524 0.15373 0.15710 0.15852 Eigenvalues --- 0.15993 0.16005 0.16021 0.16088 0.16213 Eigenvalues --- 0.16938 0.17202 0.17986 0.19593 0.20429 Eigenvalues --- 0.21892 0.22212 0.22695 0.22916 0.23718 Eigenvalues --- 0.23910 0.24136 0.24415 0.24776 0.24977 Eigenvalues --- 0.25176 0.25779 0.27073 0.28218 0.28746 Eigenvalues --- 0.29826 0.30323 0.31225 0.32449 0.32622 Eigenvalues --- 0.33066 0.33600 0.34287 0.34570 0.35008 Eigenvalues --- 0.35077 0.35259 0.35358 0.35376 0.35447 Eigenvalues --- 0.35467 0.35577 0.35681 0.35966 0.36059 Eigenvalues --- 0.36268 0.37376 0.38736 0.39873 0.42385 Eigenvalues --- 0.42767 0.43494 0.45815 0.45876 0.46476 Eigenvalues --- 0.46980 0.47718 0.48690 0.49441 0.50345 Eigenvalues --- 0.51069 0.51838 0.52465 0.53035 0.54062 Eigenvalues --- 0.55454 0.56745 0.57193 0.58754 0.61053 Eigenvalues --- 0.64787 0.68713 1.29834 Eigenvalue 1 is 4.01D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51000 0.50729 0.47997 0.47726 0.06206 D83 D92 D4 D99 D84 1 0.06003 0.05937 -0.04959 -0.04539 0.03122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.66239531D-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: 1.12238 -0.12238 0.00000 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 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00878 -0.00000 0.00000 0.00000 0.00000 0.00878 D2 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89812 -0.00000 0.00000 -0.00000 -0.00000 -0.89812 D6 1.64377 -0.00000 -0.00000 -0.00000 -0.00000 1.64377 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86325 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82764 0.00000 -0.00000 0.00000 0.00000 -0.82764 D21 -2.98105 -0.00000 -0.00000 0.00000 0.00000 -2.98105 D22 1.22521 0.00000 -0.00000 0.00000 0.00000 1.22521 D23 2.30570 0.00000 -0.00000 0.00001 0.00000 2.30571 D24 0.15229 -0.00000 -0.00000 0.00001 0.00000 0.15229 D25 -1.92464 0.00000 -0.00000 0.00001 0.00000 -1.92464 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39754 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86869 D48 0.28796 -0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05979 -0.00000 -0.00000 -0.00001 -0.00001 0.05978 D54 3.06513 0.00000 -0.00000 -0.00001 -0.00001 3.06512 D55 -2.48635 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05114 -0.00000 -0.00000 -0.00001 -0.00001 -2.05115 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11247 -0.00000 -0.00001 -0.00001 -0.00002 -0.11249 D76 3.01614 -0.00000 -0.00001 -0.00001 -0.00002 3.01612 D77 1.20745 -0.00000 -0.00001 -0.00001 -0.00002 1.20743 D78 -1.94712 -0.00000 -0.00001 -0.00001 -0.00002 -1.94714 D79 -2.72960 0.00000 -0.00001 -0.00001 -0.00002 -2.72962 D80 0.39901 -0.00000 -0.00001 -0.00001 -0.00002 0.39900 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D83 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11797 0.00000 0.00000 -0.00000 0.00000 -3.11797 D86 0.02463 0.00000 0.00000 -0.00000 -0.00000 0.02463 D87 0.02622 0.00000 0.00000 -0.00000 -0.00000 0.02622 D88 -3.11437 -0.00000 0.00000 -0.00001 -0.00000 -3.11438 D89 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D90 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D91 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D92 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D93 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D95 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14094 0.00000 -0.00000 0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.573380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662885 5.297828 7.303302 2 9 0 -1.115640 7.886456 3.839927 3 9 0 3.871925 9.625113 3.880115 4 8 0 3.127769 5.625970 4.908649 5 1 0 3.270879 5.387740 3.971031 6 7 0 5.252012 7.466597 0.949468 7 7 0 4.356747 6.058994 2.460646 8 7 0 4.951640 7.099750 3.082286 9 7 0 2.052699 7.546124 8.478880 10 7 0 -0.381873 9.414939 15.449761 11 6 0 4.559778 6.325052 1.182928 12 6 0 5.477029 7.928086 2.168039 13 6 0 4.940476 7.187554 4.534551 14 6 0 3.542874 6.931872 5.064718 15 6 0 2.414172 8.001719 4.925924 16 6 0 1.062409 7.494086 4.595334 17 6 0 0.109822 8.335962 4.151154 18 6 0 0.327200 9.769197 4.247215 19 6 0 1.611839 10.168348 4.193351 20 6 0 2.643360 9.340767 4.360079 21 6 0 3.073910 7.582632 6.296122 22 6 0 2.299775 6.919790 7.366345 23 6 0 1.022816 5.519412 8.877783 24 6 0 1.327086 6.766024 9.352728 25 6 0 0.954274 7.320370 10.668117 26 6 0 0.241213 6.558274 11.603475 27 6 0 -0.105359 7.092033 12.834265 28 6 0 0.262314 8.406729 13.145945 29 6 0 0.975453 9.178458 12.222321 30 6 0 1.316488 8.633908 10.993286 31 6 0 -0.094612 8.965137 14.422025 32 1 0 4.195648 5.673687 0.401709 33 1 0 5.998626 8.836103 2.433837 34 1 0 0.841130 6.442128 4.726875 35 1 0 -0.509855 10.399869 4.541600 36 1 0 3.695324 8.382415 6.686676 37 1 0 0.469832 4.725174 9.357375 38 1 0 -0.047288 5.538202 11.375068 39 1 0 -0.656963 6.498772 13.554677 40 1 0 1.257126 10.195719 12.470087 41 1 0 1.868201 9.222253 10.270044 42 1 0 5.320299 8.165708 4.818325 43 1 0 5.591558 6.411049 4.944956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139666 0.000000 3 F 5.943355 5.282078 0.000000 4 O 2.826292 4.925290 4.195806 0.000000 5 H 3.701048 5.049982 4.280754 0.977937 0.000000 6 N 7.612924 7.005571 3.892624 4.855454 4.168499 7 N 5.593530 5.932036 3.868739 2.773195 1.977613 8 N 5.646221 6.164804 2.860030 2.972227 2.558477 9 N 2.566861 5.627973 5.364738 4.193962 5.144248 10 N 9.353953 11.732984 12.328653 11.738352 12.701266 11 C 6.848807 6.458173 4.317217 4.052204 3.211438 12 C 6.916421 6.801486 2.896111 4.281319 3.817228 13 C 4.688246 6.135757 2.740762 2.421652 2.518817 14 C 3.348988 4.910509 2.960592 1.379148 1.911668 15 C 3.677959 3.694895 2.419539 2.480665 2.911813 16 C 3.537967 2.338481 3.598082 2.802451 3.115090 17 C 4.645245 1.341892 3.986075 4.126240 4.326285 18 C 5.578250 2.406737 3.566595 5.044503 5.285707 19 C 5.778959 3.573665 2.345466 4.841785 5.065180 20 C 5.096003 4.063946 1.349293 3.786198 4.021388 21 C 2.868054 4.865956 3.262767 2.399272 3.203497 22 C 1.743664 5.003512 4.684467 2.898244 3.849465 23 C 1.713995 5.962875 7.067594 4.494019 5.398827 24 C 2.543326 6.132964 6.678329 4.928694 5.885631 25 C 3.989334 7.157456 7.739606 6.384869 7.345249 26 C 4.701209 7.992359 9.068509 7.349972 8.294771 27 C 6.077615 9.085697 10.119885 8.684345 9.636415 28 C 6.764861 9.421858 10.018450 9.154042 10.116560 29 C 6.303063 8.735358 8.842028 8.410852 9.366019 30 C 4.986522 7.592397 7.622989 7.025044 7.979305 31 C 8.198425 10.685825 11.282768 10.584805 11.547622 32 H 7.361260 6.702796 5.274265 4.631971 3.698247 33 H 7.418203 7.313802 2.690188 4.967037 4.657765 34 H 2.936440 2.588766 4.475948 2.434723 2.754399 35 H 6.195048 2.678911 4.498645 6.013081 6.304041 36 H 3.745092 5.612071 3.074455 3.328887 4.064845 37 H 2.443466 6.553600 8.098396 5.259965 6.107173 38 H 4.422866 7.964548 9.393476 7.204392 8.114963 39 H 6.775223 9.824074 11.130228 9.478385 10.416746 40 H 7.130894 9.243505 8.997243 9.030905 9.970246 41 H 4.923904 7.213464 6.708830 6.577562 7.506567 42 H 5.270344 6.515870 2.260064 3.356429 3.554594 43 H 4.715456 6.955891 3.797529 2.586101 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613571 6.142177 0.000000 10 N 15.677857 14.227930 13.666049 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411354 12 C 1.322316 2.198671 1.340903 7.190176 14.592518 13 C 3.609396 2.432174 1.454960 4.901587 12.346273 14 C 4.488025 2.864523 2.437794 3.775504 11.376220 15 C 4.914458 3.691256 3.263632 3.600239 10.980264 16 C 5.553906 4.179598 4.191769 4.008155 11.117294 17 C 6.119535 5.106738 5.110176 4.809140 11.360655 18 C 6.358528 5.761483 5.465204 5.081967 11.230553 19 C 5.574325 5.236752 4.669586 5.043428 11.456407 20 C 4.685067 4.160958 3.461658 4.531461 11.495154 21 C 5.774453 4.321807 3.753370 2.410111 9.954341 22 C 7.084562 5.388691 5.041621 1.300413 8.874605 23 C 9.194336 7.251613 7.177807 2.308104 7.767830 24 C 9.301109 7.561714 7.250325 1.377926 6.863753 25 C 10.627515 8.973877 8.577438 2.459728 5.388564 26 C 11.808515 10.038835 9.751512 3.744386 4.831427 27 C 13.041860 11.339732 10.985189 4.881884 3.509013 28 C 13.211169 11.681260 11.179231 5.072239 2.595965 29 C 12.177711 10.791409 10.181912 4.223544 3.509220 30 C 10.850311 9.416969 8.840356 2.836815 4.832661 31 C 14.571953 13.089494 12.551256 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563816 16.167701 33 H 2.153213 3.226270 2.128753 7.333276 14.507243 34 H 5.896967 4.200255 4.475872 4.094416 11.194357 35 H 7.396392 6.845244 6.545862 5.496609 10.953284 36 H 6.014779 4.867761 4.026809 2.570913 9.720149 37 H 10.053733 8.028203 8.068578 3.351863 7.735403 38 H 11.853034 9.956588 9.808055 4.102390 5.634196 39 H 13.955070 12.182290 11.894897 5.848327 3.488703 40 H 12.495274 11.265391 10.552974 4.856235 3.489182 41 H 10.070037 8.785542 8.104103 2.460024 5.650614 42 H 3.932108 3.305348 2.070268 4.945782 12.128594 43 H 4.146492 2.796515 2.086467 5.128405 12.452155 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622726 1.516490 0.000000 15 C 4.628700 4.122189 2.682955 1.561347 0.000000 16 C 5.024216 5.056578 3.890637 2.586332 1.481298 17 C 5.714563 5.736376 4.980065 3.819936 2.453980 18 C 6.258331 5.850932 5.294314 4.365694 2.817815 19 C 5.702974 4.905135 4.481224 3.868197 2.423774 20 C 4.781369 3.851024 3.153333 2.666161 1.471651 21 C 5.471203 4.789090 2.596784 1.469616 1.577444 22 C 6.610293 6.175272 3.881245 2.615900 2.671949 23 C 8.507053 8.406092 6.082304 4.783848 4.869795 24 C 8.797180 8.378076 6.037309 4.829519 4.722847 25 C 10.196035 9.647588 7.316289 6.184648 5.963918 26 C 11.282384 10.877389 8.511683 7.334568 7.169028 27 C 12.573997 12.067742 9.713641 8.584936 8.349695 28 C 12.880813 12.162925 9.875610 8.845536 8.506660 29 C 11.952302 11.086758 8.876199 7.929066 7.529411 30 C 10.587392 9.782294 7.545892 6.557564 6.198181 31 C 14.279604 13.501067 11.237173 10.243275 9.869048 32 H 1.080357 3.137543 4.463961 4.873684 5.390911 33 H 3.152845 1.080373 2.872350 4.071651 4.444661 34 H 5.138250 5.499751 4.171006 2.766479 2.224051 35 H 7.320245 6.898280 6.326541 5.359596 3.801152 36 H 5.938962 4.878419 2.758575 2.181299 2.210549 37 H 9.279486 9.328302 7.022080 5.721889 5.844139 38 H 11.212667 10.999954 8.625011 7.392706 7.329335 39 H 13.427760 13.012467 10.638064 9.481857 9.281492 40 H 12.381015 11.361423 9.251424 8.409330 7.941459 41 H 9.910299 8.963313 6.817239 5.928389 5.508847 42 H 4.145180 2.665528 1.087004 2.177683 2.912739 43 H 3.901900 3.166352 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635651 3.735534 4.064912 3.639399 2.650410 22 C 3.088591 4.139915 4.662526 4.592850 3.875154 23 C 4.715959 5.577413 6.323505 6.625968 6.135028 24 C 4.820054 5.568016 6.007086 6.186764 5.769611 25 C 6.076230 6.649461 6.900577 7.103940 6.835668 26 C 7.117876 7.662541 8.026954 8.355907 8.122768 27 C 8.330985 8.774399 9.005095 9.331552 9.188258 28 C 8.636319 8.996362 9.002662 9.223527 9.150586 29 C 7.811249 8.161057 8.023187 8.114754 8.038850 30 C 6.503656 6.954106 6.912095 6.977167 6.801446 31 C 10.003327 10.292155 10.215244 10.439610 10.434574 32 H 5.542340 6.151425 6.820998 6.422974 5.614782 33 H 5.553315 6.154456 6.026946 4.910669 3.901654 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477799 4.391681 4.383880 3.707713 2.727292 37 H 5.540312 6.346034 7.181661 7.589431 7.141491 38 H 7.142948 7.748360 8.297460 8.704482 8.420757 39 H 9.176967 9.611944 9.914288 10.307651 10.173971 40 H 8.327573 8.601142 8.286272 8.284378 8.271929 41 H 5.986501 6.427925 6.240857 6.155242 5.961761 42 H 4.316298 5.255776 5.275262 4.260732 2.959182 43 H 4.669945 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540363 1.475309 0.000000 26 C 6.102580 4.724578 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450119 6.306029 5.208855 4.267803 2.792600 29 C 6.486141 5.516875 4.957499 3.765375 2.422496 30 C 5.124165 4.130345 3.776464 2.486068 1.400826 31 C 8.830694 7.726523 6.622710 5.705708 4.230513 32 H 6.296545 7.324840 9.051768 9.462695 10.891153 33 H 5.004238 6.456268 8.791107 8.601137 9.774779 34 H 2.957801 3.053295 4.256107 4.662571 6.006868 35 H 4.884521 5.290005 6.705999 6.302867 7.011505 36 H 1.085515 2.132787 4.487765 3.915240 4.949057 37 H 4.931284 3.482704 1.080099 2.213589 2.947503 38 H 6.302163 4.846374 2.716966 2.736112 2.163106 39 H 8.232909 6.871317 5.064992 4.654487 3.406367 40 H 6.945990 6.153617 5.901474 4.635259 3.406823 41 H 4.464767 3.730825 4.045257 2.677188 2.147297 42 H 2.751387 4.143464 6.476917 6.202071 7.348255 43 H 3.088172 4.117982 6.093894 6.143304 7.421984 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231735 13.614558 12.742840 11.368113 33 H 11.064293 12.184798 12.158902 11.007448 9.758457 34 H 6.903696 8.188283 8.664607 7.980429 6.655657 35 H 8.074159 8.937208 8.865867 7.917794 6.933859 36 H 6.279593 7.341874 7.314936 6.218902 4.926358 37 H 2.908176 4.245189 5.286792 5.319333 4.321022 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626658 9.738883 9.746310 8.644219 7.374270 43 H 8.543052 9.754988 9.981973 9.051355 7.733021 31 32 33 34 35 31 C 0.000000 32 H 15.026951 0.000000 33 H 13.448452 4.169070 0.000000 34 H 10.061666 5.527238 6.130979 0.000000 35 H 9.992682 7.849666 7.017717 4.186072 0.000000 36 H 8.633586 6.862095 4.857744 3.968874 5.133712 37 H 6.629221 9.746043 9.767430 4.952507 7.506907 38 H 4.585856 11.765860 11.286046 6.767927 8.399170 39 H 2.674226 14.043831 13.169399 8.954193 9.822207 40 H 2.674246 13.218526 11.182875 8.615093 8.125565 41 H 4.599750 10.742131 8.866547 6.285753 6.313240 42 H 11.054022 5.194373 2.568139 4.800213 6.249700 43 H 11.343312 4.809716 3.514585 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639104 2.235958 0.000000 39 H 8.346253 4.693896 2.458678 0.000000 40 H 6.533048 6.343159 4.959136 4.302033 0.000000 41 H 4.109042 4.797095 4.296791 4.958086 2.482184 42 H 2.485607 7.481129 8.871621 10.715885 8.898302 43 H 3.242773 6.967330 8.596789 10.638562 9.473047 41 42 43 41 H 0.000000 42 H 6.538693 0.000000 43 H 7.079747 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276427 0.0637330 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3680705620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000018 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2222 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2132 425. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000500 -0.000000168 -0.000001074 2 9 0.000000341 0.000002119 -0.000000009 3 9 0.000000690 0.000001118 0.000000990 4 8 -0.000000313 0.000000735 -0.000000855 5 1 -0.000000228 0.000001204 -0.000000997 6 7 0.000000263 0.000002277 0.000000156 7 7 0.000000049 0.000001700 -0.000000604 8 7 0.000000170 0.000001277 -0.000000020 9 7 -0.000000155 -0.000000760 0.000000087 10 7 -0.000000232 -0.000003562 0.000000656 11 6 0.000000066 0.000002203 -0.000000485 12 6 0.000000401 0.000001645 0.000000428 13 6 0.000000142 0.000000577 -0.000000068 14 6 0.000000114 0.000000704 -0.000000314 15 6 0.000000224 0.000000659 0.000000240 16 6 0.000000089 0.000001263 -0.000000173 17 6 0.000000171 0.000001766 0.000000173 18 6 0.000000638 0.000001635 0.000000961 19 6 0.000000574 0.000001314 0.000001260 20 6 0.000000420 0.000001286 0.000000837 21 6 0.000000042 0.000000160 0.000000043 22 6 -0.000000175 -0.000000236 -0.000000258 23 6 -0.000000480 -0.000000662 -0.000001050 24 6 -0.000000288 -0.000000991 -0.000000485 25 6 -0.000000259 -0.000001618 -0.000000258 26 6 -0.000000451 -0.000001803 -0.000000578 27 6 -0.000000495 -0.000002619 -0.000000519 28 6 -0.000000237 -0.000002508 0.000000241 29 6 0.000000015 -0.000002249 0.000000553 30 6 -0.000000062 -0.000001762 0.000000437 31 6 -0.000000235 -0.000003064 0.000000714 32 1 0.000000038 0.000002695 -0.000000793 33 1 0.000000520 0.000001404 0.000000823 34 1 -0.000000076 0.000001222 -0.000000613 35 1 0.000000692 0.000001600 0.000001167 36 1 0.000000197 -0.000000141 0.000000490 37 1 -0.000000650 -0.000000849 -0.000001525 38 1 -0.000000683 -0.000001678 -0.000001057 39 1 -0.000000640 -0.000002619 -0.000000658 40 1 0.000000117 -0.000002424 0.000001186 41 1 0.000000060 -0.000001539 0.000000794 42 1 0.000000246 0.000000398 0.000000486 43 1 -0.000000123 0.000000293 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000068 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 118 DE= 1.18D-11 DEPred=-3.57D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0 Eigenvalues --- 0.00005 0.00159 0.00194 0.00264 0.00565 Eigenvalues --- 0.01062 0.01190 0.01530 0.01562 0.01674 Eigenvalues --- 0.01779 0.01826 0.01931 0.02014 0.02076 Eigenvalues --- 0.02099 0.02125 0.02149 0.02168 0.02185 Eigenvalues --- 0.02205 0.02218 0.02230 0.02334 0.02371 Eigenvalues --- 0.02457 0.02516 0.02572 0.02600 0.02800 Eigenvalues --- 0.03253 0.03391 0.04171 0.05231 0.05443 Eigenvalues --- 0.05737 0.05910 0.06648 0.06744 0.07451 Eigenvalues --- 0.07829 0.08570 0.09154 0.09846 0.12230 Eigenvalues --- 0.13201 0.14675 0.15343 0.15744 0.15843 Eigenvalues --- 0.15992 0.16005 0.16023 0.16089 0.16224 Eigenvalues --- 0.16910 0.17193 0.17982 0.19579 0.20469 Eigenvalues --- 0.21891 0.22278 0.22684 0.22905 0.23671 Eigenvalues --- 0.23915 0.24142 0.24411 0.24785 0.24984 Eigenvalues --- 0.25217 0.25789 0.27122 0.28041 0.28721 Eigenvalues --- 0.29896 0.30193 0.31160 0.32407 0.32675 Eigenvalues --- 0.33004 0.33608 0.34262 0.34571 0.35007 Eigenvalues --- 0.35073 0.35259 0.35348 0.35374 0.35447 Eigenvalues --- 0.35464 0.35570 0.35684 0.35963 0.36059 Eigenvalues --- 0.36238 0.37369 0.38859 0.39922 0.42382 Eigenvalues --- 0.42757 0.43280 0.45713 0.45860 0.46416 Eigenvalues --- 0.46981 0.47784 0.48650 0.49399 0.50289 Eigenvalues --- 0.51062 0.51853 0.52465 0.53101 0.54207 Eigenvalues --- 0.55449 0.56804 0.57541 0.58757 0.61162 Eigenvalues --- 0.64790 0.68658 1.29881 Eigenvalue 1 is 5.03D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50753 -0.50532 -0.47757 -0.47537 -0.06177 D92 D83 D4 D99 D25 1 -0.05957 -0.05790 0.04735 0.04541 0.03555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.12590539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.12350 1.12350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00554 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 0.00001 0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00878 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D5 -0.89812 0.00000 0.00000 -0.00000 0.00000 -0.89812 D6 1.64377 0.00000 0.00000 0.00000 0.00000 1.64377 D7 2.86325 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00001 0.00001 3.13360 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00001 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D20 -0.82764 0.00000 -0.00000 0.00000 0.00000 -0.82763 D21 -2.98105 0.00000 -0.00000 0.00000 0.00000 -2.98105 D22 1.22521 -0.00000 -0.00000 0.00000 0.00000 1.22521 D23 2.30571 -0.00000 -0.00000 0.00001 0.00001 2.30572 D24 0.15229 -0.00000 -0.00000 0.00001 0.00001 0.15230 D25 -1.92464 -0.00000 -0.00000 0.00001 0.00001 -1.92463 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 0.00000 0.00000 -0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03984 0.00000 0.00000 -0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00001 0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 -0.00001 0.00001 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 0.00000 0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00001 0.00001 0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00001 0.00000 -0.82526 D53 0.05978 0.00000 0.00001 -0.00001 -0.00000 0.05978 D54 3.06512 0.00000 0.00001 -0.00001 -0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00001 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00001 -0.00000 1.22669 D58 -2.05115 0.00000 0.00001 -0.00001 -0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43676 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11249 0.00000 0.00002 -0.00003 -0.00001 -0.11250 D76 3.01612 0.00000 0.00002 -0.00004 -0.00001 3.01611 D77 1.20743 0.00000 0.00002 -0.00003 -0.00001 1.20742 D78 -1.94714 0.00000 0.00002 -0.00003 -0.00001 -1.94715 D79 -2.72962 0.00000 0.00002 -0.00003 -0.00001 -2.72963 D80 0.39900 0.00000 0.00002 -0.00003 -0.00001 0.39899 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00698 D82 -3.13711 -0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D84 -0.00082 -0.00000 -0.00000 0.00001 0.00000 -0.00082 D85 -3.11797 -0.00000 -0.00000 0.00002 0.00001 -3.11795 D86 0.02463 0.00000 0.00000 0.00001 0.00001 0.02464 D87 0.02622 0.00000 0.00000 0.00001 0.00001 0.02623 D88 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11436 D89 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D90 0.00429 0.00000 0.00000 -0.00000 0.00000 0.00429 D91 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D92 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D95 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D96 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000017 0.000004 NO Predicted change in Energy=-1.877097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662855 5.297840 7.303293 2 9 0 -1.115642 7.886450 3.839899 3 9 0 3.871921 9.625113 3.880110 4 8 0 3.127763 5.625973 4.908649 5 1 0 3.270879 5.387740 3.971034 6 7 0 5.252040 7.466589 0.949479 7 7 0 4.356755 6.058994 2.460654 8 7 0 4.951644 7.099751 3.082295 9 7 0 2.052688 7.546129 8.478878 10 7 0 -0.381835 9.414924 15.449782 11 6 0 4.559801 6.325047 1.182937 12 6 0 5.477044 7.928082 2.168051 13 6 0 4.940470 7.187559 4.534560 14 6 0 3.542865 6.931875 5.064718 15 6 0 2.414164 8.001722 4.925917 16 6 0 1.062403 7.494086 4.595321 17 6 0 0.109817 8.335959 4.151132 18 6 0 0.327193 9.769195 4.247189 19 6 0 1.611832 10.168346 4.193330 20 6 0 2.643353 9.340768 4.360068 21 6 0 3.073895 7.582637 6.296119 22 6 0 2.299756 6.919798 7.366341 23 6 0 1.022790 5.519423 8.877776 24 6 0 1.327072 6.766031 9.352725 25 6 0 0.954270 7.320373 10.668119 26 6 0 0.241222 6.558271 11.603482 27 6 0 -0.105340 7.092026 12.834277 28 6 0 0.262332 8.406722 13.145956 29 6 0 0.975458 9.178456 12.222328 30 6 0 1.316483 8.633910 10.993288 31 6 0 -0.094583 8.965125 14.422042 32 1 0 4.195678 5.673679 0.401716 33 1 0 5.998640 8.836099 2.433851 34 1 0 0.841125 6.442128 4.726864 35 1 0 -0.509863 10.399867 4.541569 36 1 0 3.695308 8.382421 6.686675 37 1 0 0.469801 4.725188 9.357366 38 1 0 -0.047276 5.538198 11.375075 39 1 0 -0.656933 6.498760 13.554693 40 1 0 1.257131 10.195717 12.470093 41 1 0 1.868187 9.222260 10.270041 42 1 0 5.320289 8.165714 4.818334 43 1 0 5.591551 6.411056 4.944971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139654 0.000000 3 F 5.943353 5.282078 0.000000 4 O 2.826295 4.925289 4.195806 0.000000 5 H 3.701050 5.049981 4.280753 0.977937 0.000000 6 N 7.612928 7.005583 3.892628 4.855456 4.168502 7 N 5.593533 5.932035 3.868737 2.773195 1.977614 8 N 5.646223 6.164805 2.860029 2.972227 2.558478 9 N 2.566861 5.627989 5.364742 4.193963 5.144249 10 N 9.353952 11.733034 12.328663 11.738352 12.701267 11 C 6.848811 6.458179 4.317217 4.052206 3.211440 12 C 6.916424 6.801494 2.896115 4.281321 3.817230 13 C 4.688249 6.135755 2.740762 2.421653 2.518818 14 C 3.348989 4.910507 2.960592 1.379147 1.911668 15 C 3.677956 3.694895 2.419539 2.480666 2.911814 16 C 3.537959 2.338481 3.598082 2.802451 3.115091 17 C 4.645235 1.341892 3.986075 4.126240 4.326285 18 C 5.578241 2.406738 3.566596 5.044503 5.285706 19 C 5.778954 3.573665 2.345466 4.841785 5.065180 20 C 5.096000 4.063947 1.349293 3.786199 4.021389 21 C 2.868054 4.865957 3.262768 2.399273 3.203498 22 C 1.743664 5.003514 4.684468 2.898245 3.849466 23 C 1.713995 5.962877 7.067595 4.494021 5.398830 24 C 2.543326 6.132980 6.678333 4.928694 5.885633 25 C 3.989334 7.157483 7.739612 6.384869 7.345250 26 C 4.701208 7.992394 9.068516 7.349972 8.294772 27 C 6.077615 9.085739 10.119893 8.684344 9.636416 28 C 6.764860 9.421900 10.018459 9.154042 10.116561 29 C 6.303063 8.735393 8.842036 8.410853 9.366020 30 C 4.986522 7.592424 7.622995 7.025044 7.979307 31 C 8.198424 10.685872 11.282778 10.584805 11.547623 32 H 7.361264 6.702804 5.274265 4.631973 3.698249 33 H 7.418205 7.313810 2.690193 4.967039 4.657767 34 H 2.936430 2.588766 4.475948 2.434722 2.754400 35 H 6.195038 2.678913 4.498644 6.013080 6.304041 36 H 3.745093 5.612072 3.074456 3.328887 4.064844 37 H 2.443466 6.553598 8.098397 5.259967 6.107176 38 H 4.422865 7.964583 9.393481 7.204390 8.114963 39 H 6.775222 9.824119 11.130237 9.478384 10.416746 40 H 7.130894 9.243539 8.997252 9.030906 9.970248 41 H 4.923904 7.213484 6.708835 6.577563 7.506569 42 H 5.270346 6.515867 2.260062 3.356429 3.554594 43 H 4.715462 6.955890 3.797528 2.586103 2.716845 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181322 6.613571 6.142174 0.000000 10 N 15.677861 14.227929 13.666043 7.616613 0.000000 11 C 1.355293 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190177 14.592516 13 C 3.609396 2.432174 1.454960 4.901582 12.346260 14 C 4.488027 2.864522 2.437794 3.775504 11.376219 15 C 4.914465 3.691256 3.263632 3.600245 10.980277 16 C 5.553915 4.179599 4.191770 4.008166 11.117319 17 C 6.119546 5.106737 5.110177 4.809154 11.360695 18 C 6.358538 5.761482 5.465204 5.081982 11.230597 19 C 5.574332 5.236750 4.669584 5.043441 11.456442 20 C 4.685073 4.160957 3.461657 4.531469 11.495174 21 C 5.774456 4.321806 3.753369 2.410111 9.954340 22 C 7.084566 5.388691 5.041620 1.300413 8.874605 23 C 9.194341 7.251615 7.177807 2.308104 7.767829 24 C 9.301113 7.561715 7.250323 1.377926 6.863753 25 C 10.627520 8.973877 8.577435 2.459728 5.388564 26 C 11.808519 10.038835 9.751508 3.744385 4.831427 27 C 13.041865 11.339731 10.985185 4.881884 3.509013 28 C 13.211173 11.681259 11.179226 5.072239 2.595965 29 C 12.177716 10.791408 10.181908 4.223544 3.509220 30 C 10.850315 9.416968 8.840353 2.836815 4.832660 31 C 14.571957 13.089493 12.551250 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167710 33 H 2.153214 3.226270 2.128752 7.333274 14.507238 34 H 5.896976 4.200257 4.475873 4.094425 11.194379 35 H 7.396402 6.845243 6.545861 5.496625 10.953338 36 H 6.014780 4.867759 4.026806 2.570910 9.720144 37 H 10.053739 8.028206 8.068580 3.351863 7.735402 38 H 11.853038 9.956587 9.808050 4.102389 5.634197 39 H 13.955074 12.182290 11.894892 5.848327 3.488703 40 H 12.495279 11.265391 10.552970 4.856236 3.489182 41 H 10.070041 8.785542 8.104100 2.460024 5.650613 42 H 3.932108 3.305348 2.070267 4.945774 12.128579 43 H 4.146489 2.796516 2.086467 5.128396 12.452133 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622728 1.516490 0.000000 15 C 4.628704 4.122194 2.682954 1.561347 0.000000 16 C 5.024222 5.056584 3.890636 2.586331 1.481298 17 C 5.714570 5.736384 4.980065 3.819936 2.453980 18 C 6.258336 5.850939 5.294313 4.365694 2.817815 19 C 5.702976 4.905141 4.481223 3.868198 2.423775 20 C 4.781371 3.851029 3.153332 2.666162 1.471652 21 C 5.471205 4.789092 2.596782 1.469616 1.577444 22 C 6.610296 6.175274 3.881243 2.615900 2.671950 23 C 8.507057 8.406094 6.082303 4.783848 4.869796 24 C 8.797184 8.378077 6.037304 4.829519 4.722852 25 C 10.196039 9.647588 7.316282 6.184647 5.963926 26 C 11.282388 10.877388 8.511674 7.334566 7.169038 27 C 12.574002 12.067741 9.713630 8.584934 8.349707 28 C 12.880817 12.162924 9.875600 8.845535 8.506671 29 C 11.952306 11.086757 8.876191 7.929066 7.529421 30 C 10.587396 9.782294 7.545885 6.557564 6.198190 31 C 14.279608 13.501066 11.237161 10.243273 9.869060 32 H 1.080357 3.137542 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872349 4.071653 4.444665 34 H 5.138256 5.499757 4.171004 2.766477 2.224051 35 H 7.320250 6.898287 6.326539 5.359595 3.801152 36 H 5.938962 4.878418 2.758572 2.181299 2.210550 37 H 9.279491 9.328305 7.022080 5.721890 5.844139 38 H 11.212671 10.999952 8.625001 7.392703 7.329344 39 H 13.427764 13.012466 10.638053 9.481855 9.281504 40 H 12.381019 11.361422 9.251416 8.409330 7.941470 41 H 9.910303 8.963313 6.817233 5.928389 5.508854 42 H 4.145180 2.665528 1.087004 2.177682 2.912736 43 H 3.901898 3.166349 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635650 3.735534 4.064913 3.639401 2.650412 22 C 3.088592 4.139917 4.662529 4.592854 3.875156 23 C 4.715961 5.577415 6.323507 6.625971 6.135029 24 C 4.820063 5.568030 6.007100 6.186776 5.769618 25 C 6.076245 6.649484 6.900601 7.103959 6.835679 26 C 7.117894 7.662569 8.026984 8.355931 8.122781 27 C 8.331007 8.774433 9.005131 9.331580 9.188274 28 C 8.636341 8.996395 9.002699 9.223556 9.150603 29 C 7.811267 8.161087 8.023220 8.114781 8.038865 30 C 6.503671 6.954129 6.912121 6.977188 6.801459 31 C 10.003351 10.292193 10.215285 10.439643 10.434593 32 H 5.542347 6.151432 6.821003 6.422977 5.614785 33 H 5.553322 6.154464 6.026954 4.910675 3.901660 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304311 2.190014 1.088609 2.162513 3.331277 36 H 3.477799 4.391683 4.383883 3.707718 2.727295 37 H 5.540312 6.346033 7.181661 7.589432 7.141492 38 H 7.142966 7.748387 8.297489 8.704504 8.420769 39 H 9.176990 9.611981 9.914327 10.307681 10.173988 40 H 8.327591 8.601171 8.286305 8.284406 8.271944 41 H 5.986512 6.427942 6.240877 6.155259 5.961771 42 H 4.316296 5.255773 5.275259 4.260730 2.959180 43 H 4.669945 5.863859 6.283109 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724577 3.019856 2.507617 1.401478 27 C 7.286683 5.975991 4.404504 3.778793 2.422221 28 C 7.450119 6.306029 5.208854 4.267803 2.792599 29 C 6.486141 5.516875 4.957498 3.765375 2.422496 30 C 5.124165 4.130345 3.776464 2.486068 1.400826 31 C 8.830694 7.726522 6.622709 5.705707 4.230513 32 H 6.296547 7.324844 9.051774 9.462701 10.891160 33 H 5.004239 6.456269 8.791108 8.601136 9.774777 34 H 2.957800 3.053296 4.256108 4.662580 6.006882 35 H 4.884521 5.290007 6.706001 6.302882 7.011532 36 H 1.085515 2.132786 4.487765 3.915238 4.949054 37 H 4.931284 3.482705 1.080099 2.213589 2.947502 38 H 6.302162 4.846373 2.716965 2.736111 2.163106 39 H 8.232908 6.871317 5.064991 4.654487 3.406367 40 H 6.945990 6.153617 5.901473 4.635259 3.406823 41 H 4.464768 3.730826 4.045256 2.677188 2.147297 42 H 2.751384 4.143460 6.476914 6.202064 7.348245 43 H 3.088170 4.117980 6.093893 6.143296 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912170 13.231743 13.614566 12.742847 11.368119 33 H 11.064289 12.184794 12.158897 11.007445 9.758454 34 H 6.903713 8.188303 8.664626 7.980446 6.655670 35 H 8.074194 8.937251 8.865912 7.917833 6.933889 36 H 6.279588 7.341870 7.314932 6.218900 4.926355 37 H 2.908174 4.245187 5.286790 5.319331 4.321021 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626646 9.738870 9.746297 8.644207 7.374261 43 H 8.543036 9.754969 9.981954 9.051339 7.733009 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448447 4.169070 0.000000 34 H 10.061687 5.527246 6.130984 0.000000 35 H 9.992732 7.849672 7.017724 4.186072 0.000000 36 H 8.633581 6.862096 4.857743 3.968873 5.133715 37 H 6.629218 9.746049 9.767431 4.952507 7.506905 38 H 4.585856 11.765867 11.286042 6.767944 8.399204 39 H 2.674226 14.043839 13.169394 8.954215 9.822254 40 H 2.674246 13.218533 11.182872 8.615109 8.125604 41 H 4.599750 10.742136 8.866546 6.285762 6.313262 42 H 11.054008 5.194372 2.568139 4.800211 6.249696 43 H 11.343291 4.809715 3.514581 4.755532 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639099 2.235957 0.000000 39 H 8.346248 4.693894 2.458678 0.000000 40 H 6.533046 6.343157 4.959136 4.302033 0.000000 41 H 4.109041 4.797094 4.296791 4.958086 2.482184 42 H 2.485603 7.481127 8.871609 10.715871 8.898291 43 H 3.242769 6.967332 8.596772 10.638542 9.473032 41 42 43 41 H 0.000000 42 H 6.538685 0.000000 43 H 7.079737 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276419 0.0637328 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674167277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000025 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1678 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2985. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000478 0.000000055 -0.000001042 2 9 0.000000249 0.000002129 -0.000000063 3 9 0.000000672 0.000001157 0.000001022 4 8 -0.000000387 0.000000756 -0.000000622 5 1 -0.000000210 0.000001161 -0.000001201 6 7 0.000000118 0.000002066 0.000000446 7 7 -0.000000047 0.000001663 -0.000000616 8 7 0.000000400 0.000001217 0.000000227 9 7 -0.000000009 -0.000000869 -0.000000066 10 7 -0.000000187 -0.000003611 0.000000654 11 6 0.000000266 0.000002369 -0.000000829 12 6 0.000000295 0.000001792 0.000000170 13 6 0.000000077 0.000000541 -0.000000089 14 6 0.000000320 0.000000993 -0.000000194 15 6 -0.000000233 0.000000587 0.000000174 16 6 0.000000228 0.000001208 -0.000000169 17 6 0.000000372 0.000001737 0.000000278 18 6 0.000000537 0.000001655 0.000000866 19 6 0.000000606 0.000001331 0.000001368 20 6 0.000000579 0.000001099 0.000000873 21 6 -0.000000000 0.000000179 0.000000098 22 6 -0.000000158 -0.000000299 -0.000000337 23 6 -0.000000539 -0.000000748 -0.000001087 24 6 -0.000000304 -0.000000967 -0.000000424 25 6 -0.000000255 -0.000001679 -0.000000340 26 6 -0.000000563 -0.000001713 -0.000000326 27 6 -0.000000437 -0.000002765 -0.000000751 28 6 -0.000000228 -0.000002282 0.000000412 29 6 0.000000003 -0.000002435 0.000000555 30 6 -0.000000038 -0.000001545 0.000000522 31 6 -0.000000232 -0.000003069 0.000000583 32 1 0.000000038 0.000002664 -0.000000768 33 1 0.000000562 0.000001374 0.000000802 34 1 -0.000000101 0.000001297 -0.000000606 35 1 0.000000646 0.000001628 0.000001100 36 1 0.000000157 -0.000000154 0.000000455 37 1 -0.000000623 -0.000000918 -0.000001547 38 1 -0.000000739 -0.000001671 -0.000001055 39 1 -0.000000657 -0.000002622 -0.000000638 40 1 0.000000139 -0.000002408 0.000001193 41 1 0.000000040 -0.000001566 0.000000818 42 1 0.000000278 0.000000392 0.000000482 43 1 -0.000000159 0.000000272 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000072 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 119 DE= 1.41D-11 DEPred=-1.88D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 --- 0.00004 0.00099 0.00157 0.00290 0.00736 Eigenvalues --- 0.01060 0.01225 0.01533 0.01571 0.01698 Eigenvalues --- 0.01794 0.01831 0.01936 0.02009 0.02074 Eigenvalues --- 0.02100 0.02126 0.02148 0.02168 0.02184 Eigenvalues --- 0.02207 0.02222 0.02230 0.02333 0.02377 Eigenvalues --- 0.02458 0.02516 0.02578 0.02600 0.02818 Eigenvalues --- 0.03229 0.03376 0.04184 0.05207 0.05448 Eigenvalues --- 0.05753 0.05909 0.06671 0.06733 0.07440 Eigenvalues --- 0.07760 0.08640 0.09137 0.09946 0.12213 Eigenvalues --- 0.13216 0.14351 0.15399 0.15700 0.15838 Eigenvalues --- 0.15994 0.16004 0.16021 0.16084 0.16210 Eigenvalues --- 0.16931 0.17199 0.17983 0.19731 0.20436 Eigenvalues --- 0.21830 0.22217 0.22684 0.22896 0.23647 Eigenvalues --- 0.23827 0.24143 0.24435 0.24789 0.24980 Eigenvalues --- 0.25129 0.25752 0.26992 0.27960 0.28686 Eigenvalues --- 0.29856 0.30290 0.31085 0.32399 0.32606 Eigenvalues --- 0.33028 0.33612 0.34224 0.34555 0.35008 Eigenvalues --- 0.35075 0.35258 0.35333 0.35375 0.35444 Eigenvalues --- 0.35460 0.35570 0.35684 0.35961 0.36061 Eigenvalues --- 0.36231 0.37338 0.38729 0.39913 0.42387 Eigenvalues --- 0.42739 0.43325 0.45579 0.45863 0.46379 Eigenvalues --- 0.47016 0.47788 0.48640 0.49363 0.50194 Eigenvalues --- 0.50981 0.51864 0.52467 0.53102 0.54236 Eigenvalues --- 0.55445 0.56832 0.57302 0.58761 0.61223 Eigenvalues --- 0.64812 0.68435 1.29865 Eigenvalue 1 is 4.39D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50875 0.50640 0.47969 0.47734 0.06192 D90 D92 D4 D99 D84 1 0.06131 0.05897 -0.05137 -0.04521 0.03404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.37948128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68021 0.31979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00554 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 -0.00001 -0.00001 2.12834 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00878 D2 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D3 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00849 D4 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89812 -0.00000 -0.00000 0.00000 0.00000 -0.89812 D6 1.64377 0.00000 -0.00000 -0.00000 -0.00000 1.64377 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86325 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13360 -0.00000 -0.00000 -0.00001 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00036 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82763 -0.00000 -0.00000 -0.00000 -0.00000 -0.82764 D21 -2.98105 0.00000 -0.00000 -0.00000 -0.00000 -2.98105 D22 1.22521 -0.00000 -0.00000 -0.00000 -0.00000 1.22521 D23 2.30572 -0.00000 -0.00000 -0.00001 -0.00002 2.30570 D24 0.15230 -0.00000 -0.00000 -0.00001 -0.00002 0.15228 D25 -1.92463 -0.00000 -0.00000 -0.00001 -0.00002 -1.92464 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00002 -3.13968 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00001 0.00001 -0.03983 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45054 D42 -0.06958 -0.00000 -0.00000 -0.00001 -0.00001 -0.06958 D43 0.07448 -0.00000 -0.00000 -0.00001 -0.00001 0.07447 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00001 -0.00001 -2.39754 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 -0.00002 -0.00002 -2.86870 D48 0.28796 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27983 0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00002 -0.00002 2.30126 D52 -0.82526 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05978 0.00000 0.00000 0.00002 0.00002 0.05980 D54 3.06512 0.00000 0.00000 0.00002 0.00002 3.06513 D55 -2.48636 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 -0.00000 0.00000 0.00002 0.00002 1.22671 D58 -2.05115 0.00000 0.00000 0.00002 0.00002 -2.05114 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21028 D65 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11250 0.00000 0.00000 0.00008 0.00008 -0.11242 D76 3.01611 0.00000 0.00000 0.00008 0.00009 3.01620 D77 1.20742 -0.00000 0.00000 0.00007 0.00008 1.20749 D78 -1.94715 0.00000 0.00000 0.00007 0.00008 -1.94707 D79 -2.72963 -0.00000 0.00000 0.00007 0.00007 -2.72956 D80 0.39899 0.00000 0.00000 0.00007 0.00007 0.39906 D81 0.00698 -0.00000 -0.00000 -0.00001 -0.00001 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00002 -0.00002 -3.13712 D83 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11795 -0.00000 -0.00000 -0.00003 -0.00003 -3.11798 D86 0.02464 -0.00000 -0.00000 -0.00002 -0.00002 0.02462 D87 0.02623 -0.00000 -0.00000 -0.00002 -0.00002 0.02621 D88 -3.11436 0.00000 -0.00000 -0.00001 -0.00001 -3.11438 D89 -3.13901 0.00000 0.00000 0.00001 0.00001 -3.13900 D90 0.00429 0.00000 -0.00000 0.00000 0.00000 0.00429 D91 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D92 -3.13830 -0.00000 -0.00000 -0.00001 -0.00001 -3.13830 D93 3.13945 -0.00000 -0.00000 -0.00001 -0.00001 3.13944 D94 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-7.252137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663017 5.297769 7.303340 2 9 0 -1.115642 7.886520 3.840095 3 9 0 3.871948 9.625104 3.880118 4 8 0 3.127783 5.625957 4.908629 5 1 0 3.270865 5.387740 3.971003 6 7 0 5.251926 7.466612 0.949415 7 7 0 4.356698 6.058995 2.460602 8 7 0 4.951619 7.099738 3.082238 9 7 0 2.052747 7.546097 8.478882 10 7 0 -0.382055 9.415012 15.449657 11 6 0 4.559691 6.325069 1.182881 12 6 0 5.476984 7.928083 2.167985 13 6 0 4.940497 7.187526 4.534505 14 6 0 3.542906 6.931852 5.064707 15 6 0 2.414213 8.001713 4.925960 16 6 0 1.062431 7.494103 4.595409 17 6 0 0.109838 8.336001 4.151284 18 6 0 0.327239 9.769232 4.247366 19 6 0 1.611882 10.168364 4.193460 20 6 0 2.643398 9.340768 4.360130 21 6 0 3.073983 7.582598 6.296134 22 6 0 2.299856 6.919751 7.366362 23 6 0 1.022924 5.519360 8.877810 24 6 0 1.327145 6.765992 9.352735 25 6 0 0.954287 7.320358 10.668103 26 6 0 0.241219 6.558268 11.603461 27 6 0 -0.105401 7.092048 12.834227 28 6 0 0.262229 8.406762 13.145885 29 6 0 0.975373 9.178485 12.222262 30 6 0 1.316458 8.633914 10.993251 31 6 0 -0.094750 8.965192 14.421941 32 1 0 4.195531 5.673716 0.401665 33 1 0 5.998598 8.836092 2.433777 34 1 0 0.841144 6.442146 4.726941 35 1 0 -0.509795 10.399909 4.541797 36 1 0 3.695415 8.382369 6.686686 37 1 0 0.469961 4.725111 9.357408 38 1 0 -0.047254 5.538184 11.375070 39 1 0 -0.657012 6.498791 13.554638 40 1 0 1.257012 10.195760 12.470010 41 1 0 1.868174 9.222257 10.270009 42 1 0 5.320339 8.165672 4.818279 43 1 0 5.591581 6.411009 4.944883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139712 0.000000 3 F 5.943371 5.282076 0.000000 4 O 2.826286 4.925298 4.195806 0.000000 5 H 3.701046 5.049998 4.280749 0.977937 0.000000 6 N 7.612917 7.005589 3.892614 4.855447 4.168489 7 N 5.593522 5.932062 3.868738 2.773191 1.977607 8 N 5.646212 6.164823 2.860031 2.972224 2.558472 9 N 2.566860 5.627870 5.364736 4.193966 5.144248 10 N 9.353956 11.732705 12.328622 11.738363 12.701269 11 C 6.848802 6.458198 4.317211 4.052198 3.211430 12 C 6.916413 6.801501 2.896105 4.281315 3.817221 13 C 4.688231 6.135765 2.740767 2.421652 2.518816 14 C 3.348984 4.910513 2.960595 1.379148 1.911669 15 C 3.677981 3.694895 2.419540 2.480664 2.911812 16 C 3.538005 2.338481 3.598081 2.802454 3.115096 17 C 4.645286 1.341892 3.986074 4.126245 4.326296 18 C 5.578285 2.406737 3.566595 5.044506 5.285714 19 C 5.778985 3.573663 2.345467 4.841785 5.065183 20 C 5.096025 4.063947 1.349293 3.786198 4.021388 21 C 2.868054 4.865948 3.262777 2.399273 3.203498 22 C 1.743664 5.003481 4.684474 2.898244 3.849465 23 C 1.713995 5.962842 7.067602 4.494018 5.398825 24 C 2.543326 6.132861 6.678329 4.928697 5.885632 25 C 3.989336 7.157293 7.739596 6.384875 7.345250 26 C 4.701213 7.992194 9.068500 7.349981 8.294775 27 C 6.077619 9.085492 10.119869 8.684354 9.636419 28 C 6.764864 9.421619 10.018426 9.154052 10.116563 29 C 6.303064 8.735116 8.842001 8.410860 9.366019 30 C 4.986523 7.592190 7.622968 7.025050 7.979305 31 C 8.198428 10.685561 11.282740 10.584816 11.547625 32 H 7.361256 6.702826 5.274259 4.631964 3.698238 33 H 7.418197 7.313811 2.690183 4.967035 4.657759 34 H 2.936478 2.588769 4.475947 2.434726 2.754407 35 H 6.195084 2.678911 4.498645 6.013082 6.304049 36 H 3.745085 5.612060 3.074472 3.328889 4.064847 37 H 2.443464 6.553578 8.098404 5.259960 6.107168 38 H 4.422874 7.964420 9.393475 7.204403 8.114971 39 H 6.775228 9.823872 11.130213 9.478395 10.416751 40 H 7.130893 9.243241 8.997210 9.030912 9.970245 41 H 4.923903 7.213262 6.708808 6.577567 7.506566 42 H 5.270332 6.515875 2.260072 3.356429 3.554593 43 H 4.715426 6.955899 3.797535 2.586101 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142187 0.000000 10 N 15.677851 14.227936 13.666076 7.616614 0.000000 11 C 1.355292 1.320823 2.088367 7.810717 15.411343 12 C 1.322316 2.198671 1.340903 7.190183 14.592536 13 C 3.609396 2.432174 1.454960 4.901610 12.346328 14 C 4.488022 2.864524 2.437794 3.775508 11.376229 15 C 4.914454 3.691258 3.263633 3.600208 10.980197 16 C 5.553908 4.179608 4.191777 4.008091 11.117155 17 C 6.119548 5.106758 5.110191 4.809049 11.360434 18 C 6.358544 5.761503 5.465218 5.081873 11.230311 19 C 5.574335 5.236767 4.669596 5.043361 11.456234 20 C 4.685067 4.160965 3.461662 4.531427 11.495064 21 C 5.774452 4.321808 3.753372 2.410112 9.954342 22 C 7.084559 5.388690 5.041623 1.300413 8.874606 23 C 9.194329 7.251607 7.177806 2.308104 7.767834 24 C 9.301105 7.561714 7.250333 1.377927 6.863755 25 C 10.627511 8.973879 8.577452 2.459728 5.388566 26 C 11.808512 10.038839 9.751528 3.744387 4.831427 27 C 13.041856 11.339736 10.985208 4.881884 3.509013 28 C 13.211163 11.681265 11.179253 5.072240 2.595965 29 C 12.177705 10.791412 10.181933 4.223544 3.509221 30 C 10.850306 9.416972 8.840374 2.836815 4.832661 31 C 14.571947 13.089499 12.551280 6.476537 1.158051 32 H 2.151853 2.100866 3.129006 8.563806 16.167673 33 H 2.153213 3.226270 2.128753 7.333288 14.507274 34 H 5.896968 4.200264 4.475878 4.094356 11.194230 35 H 7.396409 6.845265 6.545875 5.496499 10.952979 36 H 6.014783 4.867765 4.026815 2.570929 9.720174 37 H 10.053724 8.028194 8.068573 3.351863 7.735412 38 H 11.853034 9.956594 9.808071 4.102393 5.634194 39 H 13.955065 12.182295 11.894916 5.848328 3.488702 40 H 12.495267 11.265395 10.552997 4.856234 3.489184 41 H 10.070031 8.785545 8.104121 2.460023 5.650614 42 H 3.932108 3.305349 2.070268 4.945810 12.128658 43 H 4.146495 2.796515 2.086467 5.128442 12.452254 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481699 2.537057 0.000000 14 C 4.058400 3.622724 1.516490 0.000000 15 C 4.628699 4.122186 2.682955 1.561346 0.000000 16 C 5.024222 5.056580 3.890641 2.586333 1.481298 17 C 5.714583 5.736387 4.980072 3.819939 2.453979 18 C 6.258352 5.850943 5.294318 4.365694 2.817814 19 C 5.702989 4.905143 4.481226 3.868196 2.423772 20 C 4.781373 3.851024 3.153334 2.666161 1.471652 21 C 5.471203 4.789091 2.596785 1.469616 1.577444 22 C 6.610290 6.175273 3.881250 2.615901 2.671943 23 C 8.507045 8.406090 6.082307 4.783848 4.869792 24 C 8.797174 8.378081 6.037329 4.829523 4.722823 25 C 10.196028 9.647597 7.316320 6.184653 5.963878 26 C 11.282378 10.877400 8.511716 7.334576 7.168992 27 C 12.573989 12.067754 9.713681 8.584943 8.349648 28 C 12.880803 12.162940 9.875657 8.845544 8.506601 29 C 11.952291 11.086771 8.876246 7.929072 7.529348 30 C 10.587383 9.782305 7.545933 6.557570 6.198126 31 C 14.279593 13.501084 11.237224 10.243283 9.868984 32 H 1.080357 3.137543 4.463962 4.873683 5.390910 33 H 3.152845 1.080373 2.872352 4.071651 4.444657 34 H 5.138255 5.499753 4.171009 2.766481 2.224051 35 H 7.320268 6.898292 6.326542 5.359593 3.801151 36 H 5.938967 4.878424 2.758580 2.181301 2.210550 37 H 9.279475 9.328296 7.022078 5.721886 5.844139 38 H 11.212665 10.999966 8.625040 7.392716 7.329312 39 H 13.427752 13.012480 10.638104 9.481866 9.281448 40 H 12.381002 11.361437 9.251474 8.409335 7.941388 41 H 9.910290 8.963325 6.817280 5.928394 5.508788 42 H 4.145181 2.665529 1.087004 2.177683 2.912738 43 H 3.901902 3.166356 1.093298 2.117240 3.553359 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442332 2.733514 2.358154 1.332937 0.000000 21 C 2.635647 3.735526 4.064901 3.639391 2.650411 22 C 3.088572 4.139888 4.662498 4.592832 3.875148 23 C 4.715944 5.577387 6.323480 6.625953 6.135025 24 C 4.819997 5.567931 6.007000 6.186706 5.769584 25 C 6.076142 6.649328 6.900438 7.103842 6.835618 26 C 7.117792 7.662410 8.026819 8.355814 8.122722 27 C 8.330882 8.774237 9.004925 9.331433 9.188197 28 C 8.636198 8.996170 9.002455 9.223379 9.150510 29 C 7.811121 8.160859 8.022969 8.114596 8.038767 30 C 6.503543 6.953934 6.911907 6.977032 6.801375 31 C 10.003195 10.291945 10.215015 10.439446 10.434489 32 H 5.542347 6.151447 6.821023 6.422991 5.614787 33 H 5.553317 6.154463 6.026953 4.910673 3.901653 34 H 1.082997 2.110185 3.400528 3.842310 3.432883 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477795 4.391671 4.383866 3.707703 2.727293 37 H 5.540304 6.346018 7.181647 7.589423 7.141492 38 H 7.142886 7.748261 8.297360 8.704414 8.420727 39 H 9.176868 9.611788 9.914123 10.307536 10.173913 40 H 8.327434 8.600925 8.286029 8.284200 8.271834 41 H 5.986386 6.427751 6.240664 6.155100 5.961685 42 H 4.316300 5.255779 5.275262 4.260731 2.959182 43 H 4.669948 5.863864 6.283111 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614014 2.217090 1.368282 0.000000 25 C 4.865798 3.587832 2.540365 1.475310 0.000000 26 C 6.102583 4.724581 3.019861 2.507619 1.401478 27 C 7.286685 5.975993 4.404509 3.778795 2.422221 28 C 7.450120 6.306030 5.208859 4.267805 2.792601 29 C 6.486140 5.516874 4.957501 3.765376 2.422497 30 C 5.124165 4.130345 3.776466 2.486069 1.400827 31 C 8.830695 7.726523 6.622714 5.705709 4.230515 32 H 6.296544 7.324834 9.051757 9.462683 10.891137 33 H 5.004241 6.456272 8.791109 8.601149 9.774796 34 H 2.957798 3.053275 4.256089 4.662514 6.006785 35 H 4.884507 5.289972 6.705967 6.302763 7.011334 36 H 1.085515 2.132790 4.487767 3.915251 4.949074 37 H 4.931284 3.482704 1.080099 2.213590 2.947507 38 H 6.302169 4.846380 2.716973 2.736115 2.163107 39 H 8.232911 6.871320 5.064996 4.654488 3.406367 40 H 6.945988 6.153615 5.901476 4.635260 3.406824 41 H 4.464766 3.730824 4.045257 2.677189 2.147297 42 H 2.751390 4.143472 6.476923 6.202095 7.348292 43 H 3.088171 4.117989 6.093897 6.143336 7.422039 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912147 13.231715 13.614535 12.742816 11.368093 33 H 11.064312 12.184821 12.158927 11.007473 9.758479 34 H 6.903616 8.188187 8.664495 7.980314 6.655555 35 H 8.073991 8.936995 8.865607 7.917522 6.933628 36 H 6.279609 7.341893 7.314959 6.218926 4.926379 37 H 2.908184 4.245197 5.286801 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626696 9.738929 9.746364 8.644274 7.374319 43 H 8.543109 9.755059 9.982057 9.051439 7.733094 31 32 33 34 35 31 C 0.000000 32 H 15.026925 0.000000 33 H 13.448481 4.169070 0.000000 34 H 10.061545 5.527243 6.130980 0.000000 35 H 9.992393 7.849693 7.017724 4.186073 0.000000 36 H 8.633609 6.862099 4.857751 3.968870 5.133693 37 H 6.629229 9.746028 9.767428 4.952495 7.506888 38 H 4.585855 11.765850 11.286064 6.767866 8.399044 39 H 2.674226 14.043811 13.169421 8.954100 9.822001 40 H 2.674247 13.218500 11.182902 8.614969 8.125260 41 H 4.599749 10.742111 8.866569 6.285651 6.313004 42 H 11.054082 5.194374 2.568141 4.800216 6.249697 43 H 11.343405 4.809718 3.514590 4.755535 7.300725 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639119 2.235969 0.000000 39 H 8.346271 4.693905 2.458676 0.000000 40 H 6.533072 6.343165 4.959135 4.302033 0.000000 41 H 4.109066 4.797099 4.296792 4.958086 2.482183 42 H 2.485614 7.481131 8.871654 10.715931 8.898363 43 H 3.242774 6.967325 8.596836 10.638632 9.473139 41 42 43 41 H 0.000000 42 H 6.538744 0.000000 43 H 7.079819 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276462 0.0637335 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3706135120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000100 -0.000049 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2018 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000452 -0.000000246 -0.000001296 2 9 0.000000144 0.000001929 -0.000000075 3 9 0.000000474 0.000001029 0.000001084 4 8 -0.000000162 0.000000766 -0.000001031 5 1 -0.000000219 0.000001226 -0.000000675 6 7 0.000000671 0.000002473 -0.000000358 7 7 0.000000002 0.000001685 -0.000000436 8 7 -0.000000020 0.000001263 -0.000000480 9 7 -0.000000197 -0.000000414 0.000000368 10 7 -0.000000112 -0.000003551 0.000000794 11 6 0.000000060 0.000002247 0.000000040 12 6 0.000000266 0.000001457 0.000000694 13 6 -0.000000067 0.000000716 0.000000021 14 6 -0.000000013 0.000000264 -0.000000308 15 6 0.000000353 0.000001123 0.000000336 16 6 -0.000000033 0.000001367 -0.000000095 17 6 0.000000502 0.000001823 0.000000188 18 6 0.000000431 0.000001447 0.000000869 19 6 0.000000635 0.000001686 0.000000996 20 6 0.000000639 0.000000999 0.000001003 21 6 0.000000012 -0.000000030 0.000000030 22 6 -0.000000253 -0.000000349 -0.000000359 23 6 -0.000000666 -0.000000596 -0.000000992 24 6 -0.000000137 -0.000000963 -0.000000587 25 6 -0.000000384 -0.000001348 -0.000000036 26 6 -0.000000341 -0.000002078 -0.000001086 27 6 -0.000000547 -0.000001868 0.000000116 28 6 -0.000000193 -0.000003065 0.000000033 29 6 -0.000000105 -0.000002048 0.000000857 30 6 -0.000000103 -0.000002231 0.000000246 31 6 -0.000000302 -0.000003123 0.000000484 32 1 0.000000091 0.000002713 -0.000000781 33 1 0.000000489 0.000001400 0.000000852 34 1 -0.000000048 0.000001286 -0.000000665 35 1 0.000000744 0.000001598 0.000001179 36 1 0.000000184 -0.000000149 0.000000467 37 1 -0.000000783 -0.000000716 -0.000001307 38 1 -0.000000540 -0.000001783 -0.000001240 39 1 -0.000000566 -0.000002605 -0.000000768 40 1 0.000000165 -0.000002544 0.000001166 41 1 0.000000205 -0.000001471 0.000000653 42 1 0.000000219 0.000000399 0.000000462 43 1 -0.000000043 0.000000285 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 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 0.000000461 RMS 0.000000147 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 52 120 DE= 7.00D-11 DEPred=-7.25D-12 R=-9.66D+00 Trust test=-9.66D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 0.00171 0.00191 0.00297 0.00725 Eigenvalues --- 0.01044 0.01202 0.01534 0.01585 0.01723 Eigenvalues --- 0.01813 0.01886 0.01940 0.02011 0.02074 Eigenvalues --- 0.02101 0.02127 0.02148 0.02169 0.02185 Eigenvalues --- 0.02198 0.02209 0.02226 0.02328 0.02404 Eigenvalues --- 0.02455 0.02517 0.02573 0.02647 0.02837 Eigenvalues --- 0.03265 0.03410 0.04191 0.05257 0.05453 Eigenvalues --- 0.05763 0.05904 0.06672 0.06740 0.07444 Eigenvalues --- 0.07771 0.08545 0.09145 0.09961 0.12174 Eigenvalues --- 0.13200 0.14521 0.15393 0.15752 0.15852 Eigenvalues --- 0.15994 0.16004 0.16022 0.16088 0.16243 Eigenvalues --- 0.16945 0.17224 0.17985 0.19489 0.20398 Eigenvalues --- 0.21882 0.22191 0.22733 0.22910 0.23715 Eigenvalues --- 0.23855 0.24138 0.24433 0.24794 0.25001 Eigenvalues --- 0.25191 0.25799 0.27128 0.28062 0.28722 Eigenvalues --- 0.29871 0.30387 0.31270 0.32426 0.32637 Eigenvalues --- 0.33124 0.33628 0.34228 0.34548 0.35009 Eigenvalues --- 0.35076 0.35259 0.35325 0.35378 0.35443 Eigenvalues --- 0.35462 0.35571 0.35680 0.35967 0.36069 Eigenvalues --- 0.36248 0.37421 0.38836 0.39868 0.42393 Eigenvalues --- 0.42777 0.43603 0.45510 0.45863 0.46532 Eigenvalues --- 0.47023 0.47791 0.48719 0.49376 0.50080 Eigenvalues --- 0.50908 0.51875 0.52444 0.53190 0.54299 Eigenvalues --- 0.55479 0.56879 0.57643 0.58784 0.61336 Eigenvalues --- 0.64821 0.68569 1.29873 Eigenvalue 1 is 4.58D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51026 0.50571 0.47798 0.47343 0.06272 D83 D92 D4 D99 D75 1 0.05850 0.05819 -0.04869 -0.04428 0.03256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.33592853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77444 0.22556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013183 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 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12834 0.00000 0.00000 0.00001 0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00001 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00878 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13808 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00849 -0.00000 -0.00000 -0.00000 -0.00001 -0.00850 D4 3.13787 0.00000 -0.00000 0.00001 0.00001 3.13787 D5 -0.89812 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64377 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86325 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D20 -0.82764 -0.00000 0.00000 -0.00002 -0.00001 -0.82765 D21 -2.98105 -0.00000 0.00000 -0.00002 -0.00002 -2.98107 D22 1.22521 0.00000 0.00000 -0.00002 -0.00002 1.22519 D23 2.30570 0.00000 0.00000 -0.00002 -0.00002 2.30568 D24 0.15228 0.00000 0.00000 -0.00002 -0.00002 0.15227 D25 -1.92464 0.00000 0.00000 -0.00002 -0.00002 -1.92466 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D29 -3.13968 -0.00000 -0.00000 -0.00002 -0.00002 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00001 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00001 1.61642 D39 -0.03983 -0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55995 0.00000 0.00000 -0.00001 -0.00001 -2.55996 D41 2.45054 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 0.00000 -0.00001 -0.00000 -0.06959 D43 0.07447 0.00000 0.00000 0.00001 0.00002 0.07448 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39754 0.00000 0.00000 0.00001 0.00002 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86870 0.00000 0.00000 0.00001 0.00002 -2.86868 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28796 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30126 0.00000 0.00000 0.00001 0.00002 2.30128 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82526 D53 0.05980 0.00000 -0.00000 -0.00001 -0.00002 0.05978 D54 3.06513 -0.00000 -0.00000 -0.00001 -0.00002 3.06512 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00000 -0.00001 0.51898 D57 1.22671 -0.00000 -0.00000 -0.00002 -0.00002 1.22669 D58 -2.05114 -0.00000 -0.00000 -0.00001 -0.00002 -2.05115 D59 -0.20717 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21028 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00001 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11242 -0.00000 -0.00002 -0.00009 -0.00011 -0.11253 D76 3.01620 -0.00000 -0.00002 -0.00009 -0.00011 3.01609 D77 1.20749 -0.00000 -0.00002 -0.00008 -0.00010 1.20740 D78 -1.94707 -0.00000 -0.00002 -0.00008 -0.00010 -1.94717 D79 -2.72956 -0.00000 -0.00002 -0.00008 -0.00009 -2.72965 D80 0.39906 -0.00000 -0.00002 -0.00007 -0.00009 0.39897 D81 0.00697 0.00000 0.00000 0.00001 0.00001 0.00697 D82 -3.13712 0.00000 0.00000 0.00002 0.00002 -3.13710 D83 -3.13993 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D85 -3.11798 0.00000 0.00001 -0.00005 -0.00004 -3.11803 D86 0.02462 0.00000 0.00001 -0.00006 -0.00005 0.02456 D87 0.02621 0.00000 0.00001 -0.00006 -0.00006 0.02615 D88 -3.11438 -0.00000 0.00000 -0.00007 -0.00007 -3.11444 D89 -3.13900 -0.00000 -0.00000 -0.00001 -0.00001 -3.13902 D90 0.00429 -0.00000 -0.00000 -0.00001 -0.00001 0.00428 D91 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D94 -0.00163 0.00000 0.00000 0.00001 0.00001 -0.00162 D95 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-1.068670D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662842 5.297850 7.303290 2 9 0 -1.115640 7.886391 3.839856 3 9 0 3.871897 9.625124 3.880113 4 8 0 3.127785 5.625977 4.908663 5 1 0 3.270912 5.387738 3.971051 6 7 0 5.252022 7.466608 0.949485 7 7 0 4.356795 6.058987 2.460670 8 7 0 4.951653 7.099766 3.082305 9 7 0 2.052681 7.546136 8.478879 10 7 0 -0.381785 9.414914 15.449806 11 6 0 4.559824 6.325043 1.182951 12 6 0 5.477019 7.928113 2.168054 13 6 0 4.940474 7.187583 4.534569 14 6 0 3.542870 6.931886 5.064724 15 6 0 2.414152 8.001714 4.925909 16 6 0 1.062402 7.494059 4.595302 17 6 0 0.109810 8.335918 4.151100 18 6 0 0.327164 9.769157 4.247154 19 6 0 1.611798 10.168327 4.193310 20 6 0 2.643328 9.340762 4.360059 21 6 0 3.073882 7.582649 6.296117 22 6 0 2.299748 6.919805 7.366340 23 6 0 1.022780 5.519431 8.877773 24 6 0 1.327063 6.766037 9.352725 25 6 0 0.954268 7.320378 10.668122 26 6 0 0.241142 6.558307 11.603450 27 6 0 -0.105407 7.092058 12.834250 28 6 0 0.262355 8.406720 13.145969 29 6 0 0.975557 9.178423 12.222374 30 6 0 1.316569 8.633882 10.993329 31 6 0 -0.094546 8.965118 14.422061 32 1 0 4.195718 5.673660 0.401735 33 1 0 5.998586 8.836147 2.433848 34 1 0 0.841137 6.442098 4.726846 35 1 0 -0.509907 10.399817 4.541518 36 1 0 3.695279 8.382446 6.686672 37 1 0 0.469796 4.725192 9.357365 38 1 0 -0.047433 5.538263 11.375011 39 1 0 -0.657061 6.498817 13.554640 40 1 0 1.257298 10.195658 12.470169 41 1 0 1.868331 9.222208 10.270107 42 1 0 5.320281 8.165743 4.818340 43 1 0 5.591561 6.411089 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826298 4.925290 4.195807 0.000000 5 H 3.701052 5.049982 4.280759 0.977937 0.000000 6 N 7.612920 7.005540 3.892623 4.855450 4.168496 7 N 5.593539 5.932041 3.868757 2.773199 1.977617 8 N 5.646228 6.164796 2.860036 2.972227 2.558477 9 N 2.566861 5.628017 5.364736 4.193960 5.144248 10 N 9.353953 11.733110 12.328657 11.738348 12.701266 11 C 6.848808 6.458161 4.317229 4.052204 3.211438 12 C 6.916420 6.801457 2.896103 4.281316 3.817225 13 C 4.688259 6.135754 2.740762 2.421652 2.518816 14 C 3.348993 4.910509 2.960590 1.379148 1.911669 15 C 3.677947 3.694894 2.419539 2.480665 2.911814 16 C 3.537946 2.338481 3.598082 2.802451 3.115091 17 C 4.645220 1.341892 3.986074 4.126240 4.326286 18 C 5.578225 2.406737 3.566595 5.044504 5.285709 19 C 5.778939 3.573665 2.345466 4.841787 5.065185 20 C 5.095989 4.063945 1.349293 3.786198 4.021392 21 C 2.868055 4.865961 3.262761 2.399271 3.203497 22 C 1.743664 5.003524 4.684462 2.898243 3.849465 23 C 1.713995 5.962881 7.067587 4.494022 5.398830 24 C 2.543326 6.133002 6.678325 4.928693 5.885633 25 C 3.989335 7.157521 7.739604 6.384867 7.345249 26 C 4.701209 7.992375 9.068500 7.349974 8.294773 27 C 6.077616 9.085740 10.119878 8.684345 9.636417 28 C 6.764861 9.421962 10.018452 9.154039 10.116560 29 C 6.303063 8.735506 8.842038 8.410846 9.366017 30 C 4.986522 7.592533 7.622998 7.025037 7.979304 31 C 8.198425 10.685942 11.282772 10.584801 11.547622 32 H 7.361260 6.702789 5.274282 4.631971 3.698248 33 H 7.418200 7.313762 2.690163 4.967032 4.657760 34 H 2.936421 2.588766 4.475949 2.434723 2.754398 35 H 6.195022 2.678909 4.498645 6.013081 6.304043 36 H 3.745097 5.612075 3.074445 3.328886 4.064845 37 H 2.443465 6.553602 8.098389 5.259968 6.107176 38 H 4.422867 7.964505 9.393459 7.204398 8.114967 39 H 6.775224 9.824087 11.130217 9.478387 10.416749 40 H 7.130894 9.243693 8.997261 9.030896 9.970244 41 H 4.923903 7.213642 6.708848 6.577552 7.506564 42 H 5.270356 6.515870 2.260061 3.356429 3.554593 43 H 4.715477 6.955888 3.797528 2.586099 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181313 6.613576 6.142174 0.000000 10 N 15.677850 14.227931 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190167 14.592501 13 C 3.609397 2.432173 1.454960 4.901580 12.346248 14 C 4.488020 2.864529 2.437794 3.775502 11.376215 15 C 4.914447 3.691267 3.263632 3.600252 10.980292 16 C 5.553886 4.179606 4.191766 4.008184 11.117357 17 C 6.119509 5.106746 5.110171 4.809177 11.360750 18 C 6.358505 5.761494 5.465201 5.082001 11.230650 19 C 5.574309 5.236767 4.669586 5.043449 11.456470 20 C 4.685056 4.160973 3.461659 4.531471 11.495185 21 C 5.774447 4.321813 3.753371 2.410111 9.954338 22 C 7.084557 5.388697 5.041621 1.300413 8.874604 23 C 9.194332 7.251620 7.177810 2.308104 7.767831 24 C 9.301104 7.561720 7.250323 1.377926 6.863753 25 C 10.627510 8.973882 8.577434 2.459728 5.388564 26 C 11.808510 10.038842 9.751513 3.744386 4.831427 27 C 13.041854 11.339737 10.985188 4.881883 3.509014 28 C 13.211162 11.681263 11.179221 5.072238 2.595965 29 C 12.177704 10.791409 10.181896 4.223542 3.509220 30 C 10.850305 9.416970 8.840342 2.836813 4.832660 31 C 14.571946 13.089496 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128752 7.333260 14.507214 34 H 5.896947 4.200260 4.475867 4.094447 11.194420 35 H 7.396366 6.845255 6.545859 5.496651 10.953410 36 H 6.014775 4.867767 4.026810 2.570905 9.720132 37 H 10.053730 8.028211 8.068582 3.351863 7.735407 38 H 11.853030 9.956598 9.808064 4.102391 5.634196 39 H 13.955064 12.182298 11.894899 5.848327 3.488703 40 H 12.495267 11.265390 10.552952 4.856233 3.489182 41 H 10.070029 8.785541 8.104081 2.460021 5.650613 42 H 3.932109 3.305349 2.070268 4.945773 12.128564 43 H 4.146497 2.796507 2.086466 5.128391 12.452110 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628700 4.122175 2.682957 1.561347 0.000000 16 C 5.024211 5.056557 3.890637 2.586332 1.481298 17 C 5.714556 5.736350 4.980064 3.819937 2.453979 18 C 6.258328 5.850906 5.294314 4.365695 2.817815 19 C 5.702978 4.905115 4.481225 3.868198 2.423775 20 C 4.781374 3.851009 3.153334 2.666161 1.471651 21 C 5.471204 4.789083 2.596785 1.469616 1.577444 22 C 6.610294 6.175266 3.881245 2.615900 2.671951 23 C 8.507055 8.406088 6.082309 4.783851 4.869793 24 C 8.797183 8.378069 6.037305 4.829519 4.722855 25 C 10.196038 9.647578 7.316278 6.184646 5.963932 26 C 11.282386 10.877383 8.511685 7.334569 7.169028 27 C 12.573999 12.067734 9.713637 8.584935 8.349702 28 C 12.880816 12.162910 9.875591 8.845532 8.506683 29 C 11.952305 11.086739 8.876167 7.929059 7.529449 30 C 10.587396 9.782276 7.545862 6.557557 6.198218 31 C 14.279607 13.501051 11.237150 10.243270 9.869074 32 H 1.080357 3.137542 4.463960 4.873686 5.390915 33 H 3.152845 1.080373 2.872351 4.071642 4.444639 34 H 5.138242 5.499732 4.171005 2.766481 2.224051 35 H 7.320241 6.898255 6.326543 5.359598 3.801154 36 H 5.938964 4.878413 2.758578 2.181299 2.210550 37 H 9.279488 9.328299 7.022085 5.721892 5.844136 38 H 11.212668 10.999954 8.625028 7.392711 7.329319 39 H 13.427762 13.012462 10.638067 9.481859 9.281490 40 H 12.381019 11.361399 9.251381 8.409320 7.941509 41 H 9.910303 8.963290 6.817196 5.928378 5.508901 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901897 3.166360 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735537 4.064914 3.639399 2.650408 22 C 3.088599 4.139924 4.662533 4.592853 3.875153 23 C 4.715961 5.577414 6.323503 6.625963 6.135022 24 C 4.820076 5.568045 6.007111 6.186777 5.769616 25 C 6.076265 6.649511 6.900624 7.103967 6.835681 26 C 7.117882 7.662550 8.026958 8.355904 8.122763 27 C 8.331006 8.774429 9.005121 9.331564 9.188260 28 C 8.636373 8.996441 9.002741 9.223577 9.150611 29 C 7.811329 8.161176 8.023311 8.114837 8.038893 30 C 6.503733 6.954218 6.912210 6.977245 6.801488 31 C 10.003387 10.292244 10.215334 10.439668 10.434603 32 H 5.542339 6.151423 6.821001 6.422984 5.614792 33 H 5.553287 6.154419 6.026908 4.910634 3.901626 34 H 1.082997 2.110183 3.400528 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477802 4.391683 4.383882 3.707712 2.727288 37 H 5.540312 6.346032 7.181656 7.589424 7.141484 38 H 7.142921 7.748321 8.297417 8.704446 8.420733 39 H 9.176972 9.611951 9.914289 10.307645 10.173964 40 H 8.327675 8.601295 8.286437 8.284493 8.271990 41 H 5.986605 6.428076 6.241019 6.155357 5.961824 42 H 4.316299 5.255776 5.275264 4.260734 2.959184 43 H 4.669944 5.863857 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102579 4.724578 3.019857 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306028 5.208856 4.267803 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830691 7.726522 6.622711 5.705707 4.230513 32 H 6.296547 7.324842 9.051771 9.462700 10.891160 33 H 5.004226 6.456257 8.791100 8.601124 9.774762 34 H 2.957807 3.053306 4.256114 4.662598 6.006907 35 H 4.884526 5.290015 6.705998 6.302898 7.011564 36 H 1.085515 2.132786 4.487765 3.915234 4.949048 37 H 4.931284 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846375 2.716966 2.736112 2.163107 39 H 8.232908 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153616 5.901475 4.635259 3.406823 41 H 4.464762 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202065 7.348242 43 H 3.088173 4.117982 6.093901 6.143295 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912166 13.231741 13.614568 12.742853 11.368125 33 H 11.064282 12.184783 12.158877 11.007416 9.758428 34 H 6.903708 8.188308 8.664662 7.980506 6.655731 35 H 8.074166 8.937242 8.865969 7.917951 6.934004 36 H 6.279591 7.341869 7.314922 6.218880 4.926335 37 H 2.908177 4.245190 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626659 9.738876 9.746287 8.644181 7.374236 43 H 8.543055 9.754980 9.981938 9.051298 7.732968 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061726 5.527233 6.130954 0.000000 35 H 9.992799 7.849667 7.017679 4.186072 0.000000 36 H 8.633570 6.862098 4.857734 3.968878 5.133718 37 H 6.629223 9.746045 9.767424 4.952511 7.506902 38 H 4.585855 11.765859 11.286044 6.767907 8.399120 39 H 2.674226 14.043834 13.169388 8.954204 9.822211 40 H 2.674246 13.218544 11.182837 8.615188 8.125774 41 H 4.599750 10.742146 8.866511 6.285848 6.313440 42 H 11.053995 5.194374 2.568139 4.800215 6.249705 43 H 11.343271 4.809711 3.514598 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639111 2.235957 0.000000 39 H 8.346252 4.693897 2.458678 0.000000 40 H 6.533019 6.343162 4.959136 4.302033 0.000000 41 H 4.109009 4.797098 4.296791 4.958086 2.482184 42 H 2.485610 7.481133 8.871637 10.715886 8.898252 43 H 3.242776 6.967338 8.596818 10.638567 9.472970 41 42 43 41 H 0.000000 42 H 6.538643 0.000000 43 H 7.079671 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671876409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000060 0.000016 -0.000016 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000336 -0.000000007 -0.000001111 2 9 0.000000120 0.000002004 -0.000000094 3 9 0.000000612 0.000001108 0.000001091 4 8 -0.000000326 0.000000979 -0.000000742 5 1 -0.000000186 0.000001104 -0.000001103 6 7 0.000000311 0.000002063 0.000000279 7 7 -0.000000072 0.000001703 -0.000000526 8 7 0.000000002 0.000001319 -0.000000240 9 7 -0.000000095 -0.000000864 -0.000000107 10 7 -0.000000234 -0.000003637 0.000000624 11 6 0.000000059 0.000002189 -0.000000567 12 6 0.000000563 0.000001751 0.000000661 13 6 0.000000105 0.000000629 0.000000115 14 6 -0.000000051 0.000000351 -0.000000432 15 6 0.000000343 0.000000955 0.000000257 16 6 0.000000180 0.000001226 -0.000000084 17 6 0.000000505 0.000001876 0.000000221 18 6 0.000000481 0.000001384 0.000000926 19 6 0.000000666 0.000001318 0.000001141 20 6 0.000000465 0.000001312 0.000000790 21 6 -0.000000237 0.000000022 0.000000187 22 6 -0.000000041 -0.000000113 -0.000000339 23 6 -0.000000573 -0.000000709 -0.000001035 24 6 -0.000000254 -0.000001022 -0.000000478 25 6 -0.000000246 -0.000001569 -0.000000198 26 6 -0.000000509 -0.000001829 -0.000000457 27 6 -0.000000404 -0.000002394 -0.000000473 28 6 -0.000000294 -0.000002630 0.000000249 29 6 -0.000000089 -0.000002371 0.000000730 30 6 -0.000000091 -0.000001731 0.000000424 31 6 -0.000000117 -0.000002985 0.000000584 32 1 0.000000045 0.000002702 -0.000000814 33 1 0.000000475 0.000001468 0.000000789 34 1 -0.000000093 0.000001303 -0.000000639 35 1 0.000000722 0.000001714 0.000001217 36 1 0.000000190 -0.000000167 0.000000430 37 1 -0.000000667 -0.000000840 -0.000001496 38 1 -0.000000711 -0.000001711 -0.000001085 39 1 -0.000000649 -0.000002638 -0.000000707 40 1 0.000000144 -0.000002437 0.000001168 41 1 0.000000087 -0.000001539 0.000000781 42 1 0.000000240 0.000000419 0.000000434 43 1 -0.000000041 0.000000293 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000063 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 52 121 DE= -9.96D-11 DEPred=-1.07D-10 R= 9.32D-01 Trust test= 9.32D-01 RLast= 2.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 --- 0.00004 0.00142 0.00187 0.00277 0.00782 Eigenvalues --- 0.01140 0.01188 0.01528 0.01582 0.01686 Eigenvalues --- 0.01808 0.01842 0.01933 0.02011 0.02074 Eigenvalues --- 0.02100 0.02128 0.02148 0.02169 0.02185 Eigenvalues --- 0.02202 0.02211 0.02226 0.02344 0.02387 Eigenvalues --- 0.02451 0.02516 0.02581 0.02604 0.02830 Eigenvalues --- 0.03257 0.03375 0.04163 0.05200 0.05479 Eigenvalues --- 0.05740 0.05907 0.06705 0.06745 0.07483 Eigenvalues --- 0.07783 0.08493 0.09163 0.09947 0.12266 Eigenvalues --- 0.13200 0.14513 0.15511 0.15757 0.15830 Eigenvalues --- 0.15997 0.16004 0.16021 0.16095 0.16271 Eigenvalues --- 0.16982 0.17229 0.18007 0.19758 0.20490 Eigenvalues --- 0.21847 0.22196 0.22672 0.22886 0.23622 Eigenvalues --- 0.23950 0.24149 0.24541 0.24832 0.25043 Eigenvalues --- 0.25263 0.25797 0.27381 0.28119 0.28637 Eigenvalues --- 0.29836 0.30223 0.31211 0.32490 0.32730 Eigenvalues --- 0.32992 0.33641 0.34266 0.34557 0.35014 Eigenvalues --- 0.35074 0.35262 0.35331 0.35378 0.35441 Eigenvalues --- 0.35459 0.35570 0.35677 0.35966 0.36062 Eigenvalues --- 0.36205 0.37350 0.39184 0.39848 0.42377 Eigenvalues --- 0.42696 0.43496 0.45713 0.45872 0.46606 Eigenvalues --- 0.46989 0.47773 0.48731 0.49329 0.50207 Eigenvalues --- 0.50955 0.51894 0.52457 0.53138 0.54354 Eigenvalues --- 0.55508 0.56883 0.57409 0.58776 0.61522 Eigenvalues --- 0.64838 0.68504 1.29864 Eigenvalue 1 is 4.28D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50800 0.50633 0.47886 0.47719 0.06100 D92 D83 D4 D99 D84 1 0.05933 0.05869 -0.04874 -0.04542 0.03073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.27380925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.51631 0.11598 0.36771 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D20 -0.82765 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 -0.00000 0.00001 1.22520 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06959 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 -0.00000 0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00000 -0.00000 0.00000 1.22669 D58 -2.05115 0.00000 0.00000 -0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 0.00000 0.00002 0.00000 0.00002 -0.11251 D76 3.01609 0.00000 0.00002 0.00000 0.00002 3.01611 D77 1.20740 0.00000 0.00002 0.00000 0.00002 1.20742 D78 -1.94717 0.00000 0.00002 0.00000 0.00002 -1.94715 D79 -2.72965 0.00000 0.00002 0.00000 0.00002 -2.72963 D80 0.39897 0.00000 0.00002 0.00000 0.00002 0.39899 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 -3.13711 D83 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11803 -0.00000 0.00003 -0.00000 0.00003 -3.11800 D86 0.02456 0.00000 0.00003 0.00000 0.00003 0.02460 D87 0.02615 0.00000 0.00004 0.00000 0.00004 0.02619 D88 -3.11444 0.00000 0.00004 0.00000 0.00004 -3.11441 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00001 0.00000 0.00001 0.00428 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00159 D92 -3.13831 -0.00000 0.00000 -0.00000 0.00000 -3.13830 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13905 D100 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000036 0.000004 NO Predicted change in Energy=-1.037672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662873 5.297836 7.303298 2 9 0 -1.115639 7.886431 3.839901 3 9 0 3.871915 9.625119 3.880117 4 8 0 3.127776 5.625974 4.908655 5 1 0 3.270894 5.387739 3.971040 6 7 0 5.252009 7.466600 0.949473 7 7 0 4.356766 6.058989 2.460656 8 7 0 4.951644 7.099756 3.082292 9 7 0 2.052696 7.546128 8.478881 10 7 0 -0.381847 9.414930 15.449776 11 6 0 4.559793 6.325045 1.182937 12 6 0 5.477018 7.928097 2.168042 13 6 0 4.940476 7.187566 4.534557 14 6 0 3.542874 6.931878 5.064720 15 6 0 2.414165 8.001718 4.925919 16 6 0 1.062408 7.494076 4.595323 17 6 0 0.109818 8.335945 4.151134 18 6 0 0.327186 9.769182 4.247192 19 6 0 1.611823 10.168341 4.193336 20 6 0 2.643348 9.340767 4.360073 21 6 0 3.073901 7.582639 6.296121 22 6 0 2.299768 6.919796 7.366345 23 6 0 1.022807 5.519418 8.877780 24 6 0 1.327081 6.766028 9.352728 25 6 0 0.954274 7.320372 10.668120 26 6 0 0.241182 6.558288 11.603464 27 6 0 -0.105383 7.092044 12.834256 28 6 0 0.262327 8.406726 13.145953 29 6 0 0.975495 9.178443 12.222343 30 6 0 1.316524 8.633895 10.993305 31 6 0 -0.094592 8.965131 14.422037 32 1 0 4.195674 5.673671 0.401720 33 1 0 5.998601 8.836124 2.433836 34 1 0 0.841134 6.442117 4.726865 35 1 0 -0.509874 10.399849 4.541569 36 1 0 3.695309 8.382428 6.686674 37 1 0 0.469825 4.725179 9.357372 38 1 0 -0.047351 5.538228 11.375042 39 1 0 -0.657012 6.498793 13.554658 40 1 0 1.257197 10.195693 12.470122 41 1 0 1.868260 9.222232 10.270073 42 1 0 5.320293 8.165723 4.818328 43 1 0 5.591560 6.411065 4.944966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139657 0.000000 3 F 5.943351 5.282079 0.000000 4 O 2.826293 4.925289 4.195807 0.000000 5 H 3.701049 5.049983 4.280757 0.977937 0.000000 6 N 7.612919 7.005553 3.892626 4.855450 4.168495 7 N 5.593531 5.932039 3.868751 2.773196 1.977613 8 N 5.646222 6.164799 2.860035 2.972226 2.558475 9 N 2.566861 5.627992 5.364737 4.193960 5.144248 10 N 9.353954 11.733029 12.328653 11.738351 12.701267 11 C 6.848805 6.458166 4.317227 4.052203 3.211436 12 C 6.916417 6.801469 2.896108 4.281316 3.817224 13 C 4.688250 6.135755 2.740762 2.421652 2.518816 14 C 3.348989 4.910508 2.960591 1.379148 1.911669 15 C 3.677954 3.694895 2.419539 2.480665 2.911815 16 C 3.537960 2.338481 3.598082 2.802450 3.115092 17 C 4.645237 1.341892 3.986075 4.126239 4.326286 18 C 5.578241 2.406737 3.566595 5.044502 5.285709 19 C 5.778952 3.573665 2.345466 4.841785 5.065183 20 C 5.095998 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262764 2.399271 3.203497 22 C 1.743664 5.003518 4.684464 2.898243 3.849465 23 C 1.713995 5.962879 7.067591 4.494019 5.398828 24 C 2.543326 6.132980 6.678327 4.928693 5.885632 25 C 3.989335 7.157481 7.739604 6.384867 7.345249 26 C 4.701210 7.992361 9.068504 7.349973 8.294772 27 C 6.077616 9.085708 10.119881 8.684345 9.636416 28 C 6.764861 9.421895 10.018449 9.154041 10.116561 29 C 6.303063 8.735415 8.842031 8.410849 9.366018 30 C 4.986522 7.592452 7.622991 7.025041 7.979305 31 C 8.198426 10.685867 11.282768 10.584804 11.547622 32 H 7.361258 6.702793 5.274278 4.631970 3.698245 33 H 7.418199 7.313778 2.690174 4.967034 4.657761 34 H 2.936433 2.588766 4.475949 2.434722 2.754400 35 H 6.195040 2.678911 4.498645 6.013080 6.304043 36 H 3.745094 5.612072 3.074449 3.328886 4.064845 37 H 2.443465 6.553602 8.098393 5.259964 6.107172 38 H 4.422868 7.964525 9.393468 7.204395 8.114965 39 H 6.775224 9.824071 11.130222 9.478386 10.416747 40 H 7.130893 9.243579 8.997249 9.030901 9.970245 41 H 4.923903 7.213538 6.708837 6.577557 7.506566 42 H 5.270349 6.515869 2.260061 3.356429 3.554592 43 H 4.715463 6.955889 3.797529 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142176 0.000000 10 N 15.677854 14.227931 13.666046 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411356 12 C 1.322316 2.198671 1.340903 7.190172 14.592513 13 C 3.609396 2.432173 1.454960 4.901585 12.346266 14 C 4.488021 2.864526 2.437793 3.775504 11.376219 15 C 4.914452 3.691263 3.263632 3.600245 10.980273 16 C 5.553894 4.179602 4.191766 4.008168 11.117315 17 C 6.119520 5.106742 5.110172 4.809156 11.360688 18 C 6.358515 5.761490 5.465202 5.081982 11.230587 19 C 5.574316 5.236761 4.669586 5.043438 11.456430 20 C 4.685062 4.160968 3.461659 4.531466 11.495165 21 C 5.774449 4.321810 3.753370 2.410111 9.954340 22 C 7.084558 5.388693 5.041620 1.300413 8.874605 23 C 9.194332 7.251614 7.177807 2.308104 7.767831 24 C 9.301105 7.561716 7.250324 1.377926 6.863753 25 C 10.627512 8.973879 8.577437 2.459728 5.388565 26 C 11.808512 10.038838 9.751513 3.744386 4.831427 27 C 13.041857 11.339734 10.985190 4.881884 3.509013 28 C 13.211166 11.681262 11.179228 5.072239 2.595965 29 C 12.177708 10.791410 10.181907 4.223544 3.509220 30 C 10.850308 9.416970 8.840351 2.836814 4.832661 31 C 14.571950 13.089495 12.551252 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563818 16.167706 33 H 2.153213 3.226270 2.128753 7.333269 14.507234 34 H 5.896955 4.200258 4.475869 4.094428 11.194378 35 H 7.396378 6.845251 6.545860 5.496628 10.953329 36 H 6.014777 4.867764 4.026810 2.570911 9.720145 37 H 10.053728 8.028204 8.068578 3.351863 7.735406 38 H 11.853031 9.956592 9.808059 4.102391 5.634196 39 H 13.955066 12.182293 11.894899 5.848327 3.488703 40 H 12.495272 11.265392 10.552967 4.856234 3.489183 41 H 10.070034 8.785543 8.104095 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945780 12.128587 43 H 4.146494 2.796510 2.086466 5.128400 12.452142 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628701 4.122181 2.682956 1.561347 0.000000 16 C 5.024213 5.056565 3.890636 2.586332 1.481298 17 C 5.714560 5.736360 4.980064 3.819936 2.453979 18 C 6.258331 5.850917 5.294314 4.365694 2.817815 19 C 5.702977 4.905124 4.481225 3.868198 2.423775 20 C 4.781374 3.851015 3.153334 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610293 6.175268 3.881245 2.615900 2.671950 23 C 8.507051 8.406088 6.082306 4.783849 4.869794 24 C 8.797180 8.378072 6.037308 4.829519 4.722850 25 C 10.196036 9.647583 7.316286 6.184647 5.963923 26 C 11.282384 10.877387 8.511686 7.334569 7.169027 27 C 12.573997 12.067739 9.713642 8.584936 8.349696 28 C 12.880814 12.162920 9.875605 8.845535 8.506668 29 C 11.952304 11.086751 8.876188 7.929064 7.529426 30 C 10.587394 9.782287 7.545881 6.557562 6.198196 31 C 14.279605 13.501062 11.237167 10.243273 9.869057 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138245 5.499740 4.171005 2.766480 2.224051 35 H 7.320244 6.898266 6.326541 5.359596 3.801153 36 H 5.938963 4.878416 2.758577 2.181299 2.210549 37 H 9.279483 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999954 8.625021 7.392709 7.329327 39 H 13.427759 13.012465 10.638068 9.481858 9.281489 40 H 12.381018 11.361414 9.251408 8.409326 7.941479 41 H 9.910302 8.963304 6.817222 5.928385 5.508870 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639399 2.650409 22 C 3.088595 4.139920 4.662530 4.592852 3.875154 23 C 4.715961 5.577415 6.323506 6.625967 6.135026 24 C 4.820063 5.568029 6.007097 6.186771 5.769614 25 C 6.076243 6.649481 6.900595 7.103951 6.835673 26 C 7.117876 7.662541 8.026953 8.355904 8.122764 27 C 8.330990 8.774407 9.005101 9.331554 9.188257 28 C 8.636338 8.996390 9.002690 9.223545 9.150595 29 C 7.811279 8.161104 8.023235 8.114787 8.038866 30 C 6.503687 6.954151 6.912142 6.977199 6.801463 31 C 10.003348 10.292187 10.215276 10.439631 10.434584 32 H 5.542340 6.151425 6.821002 6.422982 5.614790 33 H 5.553298 6.154433 6.026923 4.910648 3.901637 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707713 2.727290 37 H 5.540313 6.346035 7.181661 7.589430 7.141488 38 H 7.142934 7.748340 8.297439 8.704465 8.420746 39 H 9.176964 9.611941 9.914283 10.307644 10.173966 40 H 8.327613 8.601203 8.286338 8.284424 8.271953 41 H 5.986544 6.427988 6.240926 6.155291 5.961787 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669945 5.863858 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486140 5.516875 4.957499 3.765375 2.422496 30 C 5.124164 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622711 5.705708 4.230514 32 H 6.296546 7.324840 9.051767 9.462696 10.891155 33 H 5.004232 6.456262 8.791103 8.601131 9.774772 34 H 2.957804 3.053300 4.256110 4.662582 6.006882 35 H 4.884523 5.290011 6.706001 6.302881 7.011528 36 H 1.085515 2.132787 4.487766 3.915239 4.949055 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945988 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202070 7.348252 43 H 3.088173 4.117982 6.093896 6.143301 7.421978 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231736 13.614562 12.742845 11.368118 33 H 11.064289 12.184793 12.158893 11.007436 9.758445 34 H 6.903698 8.188290 8.664626 7.980458 6.655686 35 H 8.074158 8.937217 8.865904 7.917856 6.933918 36 H 6.279594 7.341874 7.314932 6.218895 4.926350 37 H 2.908177 4.245190 5.286794 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626662 9.738884 9.746304 8.644207 7.374259 43 H 8.543057 9.754989 9.981963 9.051334 7.733002 31 32 33 34 35 31 C 0.000000 32 H 15.026955 0.000000 33 H 13.448443 4.169070 0.000000 34 H 10.061686 5.527235 6.130964 0.000000 35 H 9.992723 7.849668 7.017694 4.186072 0.000000 36 H 8.633581 6.862098 4.857739 3.968876 5.133715 37 H 6.629223 9.746040 9.767425 4.952509 7.506907 38 H 4.585856 11.765858 11.286046 6.767915 8.399146 39 H 2.674227 14.043830 13.169395 8.954193 9.822202 40 H 2.674246 13.218534 11.182861 8.615129 8.125648 41 H 4.599749 10.742138 8.866533 6.285792 6.313324 42 H 11.054016 5.194374 2.568140 4.800214 6.249702 43 H 11.343300 4.809712 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639110 2.235959 0.000000 39 H 8.346255 4.693897 2.458677 0.000000 40 H 6.533038 6.343161 4.959136 4.302033 0.000000 41 H 4.109030 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871632 10.715890 8.898285 43 H 3.242775 6.967332 8.596805 10.638568 9.473018 41 42 43 41 H 0.000000 42 H 6.538675 0.000000 43 H 7.079717 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276422 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3677764026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000005 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2271 1599. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000485 -0.000000126 -0.000001124 2 9 0.000000257 0.000002076 -0.000000069 3 9 0.000000564 0.000001117 0.000001065 4 8 -0.000000201 0.000000719 -0.000000966 5 1 -0.000000244 0.000001201 -0.000000897 6 7 0.000000377 0.000002288 0.000000081 7 7 0.000000008 0.000001682 -0.000000613 8 7 0.000000128 0.000001319 -0.000000028 9 7 -0.000000089 -0.000000693 -0.000000040 10 7 -0.000000177 -0.000003541 0.000000743 11 6 0.000000116 0.000002253 -0.000000400 12 6 0.000000356 0.000001582 0.000000331 13 6 0.000000085 0.000000611 -0.000000007 14 6 -0.000000060 0.000000627 -0.000000198 15 6 0.000000224 0.000000891 0.000000238 16 6 0.000000123 0.000001334 -0.000000105 17 6 0.000000285 0.000001636 0.000000223 18 6 0.000000580 0.000001676 0.000000933 19 6 0.000000662 0.000001399 0.000001162 20 6 0.000000494 0.000001065 0.000000879 21 6 0.000000104 0.000000146 0.000000019 22 6 -0.000000181 -0.000000232 -0.000000295 23 6 -0.000000510 -0.000000701 -0.000001029 24 6 -0.000000335 -0.000001006 -0.000000416 25 6 -0.000000298 -0.000001548 -0.000000214 26 6 -0.000000479 -0.000001882 -0.000000672 27 6 -0.000000490 -0.000002346 -0.000000328 28 6 -0.000000236 -0.000002589 0.000000282 29 6 -0.000000022 -0.000002264 0.000000687 30 6 -0.000000048 -0.000001790 0.000000450 31 6 -0.000000231 -0.000003199 0.000000445 32 1 0.000000057 0.000002701 -0.000000767 33 1 0.000000512 0.000001393 0.000000852 34 1 -0.000000071 0.000001290 -0.000000627 35 1 0.000000678 0.000001603 0.000001152 36 1 0.000000160 -0.000000193 0.000000483 37 1 -0.000000704 -0.000000860 -0.000001475 38 1 -0.000000673 -0.000001692 -0.000001110 39 1 -0.000000627 -0.000002607 -0.000000703 40 1 0.000000149 -0.000002480 0.000001175 41 1 0.000000104 -0.000001530 0.000000753 42 1 0.000000234 0.000000385 0.000000477 43 1 -0.000000098 0.000000286 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000022 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 122 DE= -1.73D-11 DEPred=-1.04D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 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 --- 0.00004 0.00126 0.00171 0.00268 0.00755 Eigenvalues --- 0.01067 0.01194 0.01529 0.01566 0.01656 Eigenvalues --- 0.01802 0.01834 0.01934 0.02013 0.02075 Eigenvalues --- 0.02100 0.02126 0.02148 0.02169 0.02185 Eigenvalues --- 0.02207 0.02219 0.02233 0.02331 0.02384 Eigenvalues --- 0.02448 0.02516 0.02580 0.02604 0.02827 Eigenvalues --- 0.03230 0.03376 0.04123 0.05293 0.05466 Eigenvalues --- 0.05726 0.05894 0.06667 0.06751 0.07429 Eigenvalues --- 0.07836 0.08590 0.09105 0.09859 0.12177 Eigenvalues --- 0.13202 0.14224 0.15464 0.15712 0.15817 Eigenvalues --- 0.15998 0.16005 0.16022 0.16084 0.16194 Eigenvalues --- 0.16880 0.17239 0.17999 0.19595 0.20465 Eigenvalues --- 0.21848 0.22244 0.22597 0.22920 0.23626 Eigenvalues --- 0.23733 0.24107 0.24395 0.24840 0.24955 Eigenvalues --- 0.25130 0.25797 0.26803 0.28022 0.28641 Eigenvalues --- 0.29669 0.30043 0.31280 0.32311 0.32624 Eigenvalues --- 0.33038 0.33650 0.34288 0.34580 0.35007 Eigenvalues --- 0.35085 0.35261 0.35346 0.35378 0.35444 Eigenvalues --- 0.35465 0.35575 0.35680 0.35966 0.36064 Eigenvalues --- 0.36203 0.37313 0.38641 0.39938 0.42374 Eigenvalues --- 0.42717 0.43403 0.45623 0.45882 0.46301 Eigenvalues --- 0.47011 0.47819 0.48577 0.49374 0.49991 Eigenvalues --- 0.50976 0.51789 0.52487 0.53116 0.54430 Eigenvalues --- 0.55504 0.56934 0.57631 0.58816 0.61317 Eigenvalues --- 0.64800 0.68670 1.29716 Eigenvalue 1 is 4.46D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50926 0.50596 0.47940 0.47610 0.06188 D90 D92 D4 D99 D84 1 0.06188 0.05859 -0.05153 -0.04484 0.03323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.07327414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.30255 0.63107 0.06638 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30569 -0.00000 -0.00001 0.00001 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00001 0.00001 0.00000 0.15228 D25 -1.92465 0.00000 -0.00001 0.00001 0.00000 -1.92465 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00000 0.00000 0.07448 D44 2.66976 -0.00000 -0.00000 0.00000 -0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 -0.00000 0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00001 -0.00000 -0.00001 -0.11251 D76 3.01611 -0.00000 -0.00001 -0.00000 -0.00001 3.01610 D77 1.20742 -0.00000 -0.00001 -0.00000 -0.00001 1.20741 D78 -1.94715 -0.00000 -0.00001 -0.00000 -0.00001 -1.94716 D79 -2.72963 -0.00000 -0.00001 0.00000 -0.00001 -2.72964 D80 0.39899 -0.00000 -0.00001 0.00000 -0.00001 0.39898 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11800 -0.00000 -0.00002 -0.00000 -0.00002 -3.11802 D86 0.02460 -0.00000 -0.00002 -0.00000 -0.00002 0.02458 D87 0.02619 -0.00000 -0.00002 -0.00000 -0.00002 0.02617 D88 -3.11441 -0.00000 -0.00002 0.00000 -0.00002 -3.11443 D89 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13830 0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 -0.00000 0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.023447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662865 5.297842 7.303295 2 9 0 -1.115641 7.886412 3.839885 3 9 0 3.871905 9.625122 3.880111 4 8 0 3.127780 5.625977 4.908658 5 1 0 3.270902 5.387739 3.971044 6 7 0 5.252017 7.466600 0.949477 7 7 0 4.356777 6.058988 2.460663 8 7 0 4.951646 7.099761 3.082297 9 7 0 2.052691 7.546132 8.478881 10 7 0 -0.381825 9.414923 15.449788 11 6 0 4.559806 6.325041 1.182943 12 6 0 5.477020 7.928102 2.168046 13 6 0 4.940474 7.187576 4.534561 14 6 0 3.542871 6.931883 5.064721 15 6 0 2.414159 8.001718 4.925914 16 6 0 1.062405 7.494069 4.595315 17 6 0 0.109813 8.335933 4.151122 18 6 0 0.327174 9.769171 4.247177 19 6 0 1.611810 10.168335 4.193323 20 6 0 2.643338 9.340766 4.360065 21 6 0 3.073893 7.582645 6.296119 22 6 0 2.299761 6.919801 7.366343 23 6 0 1.022800 5.519423 8.877778 24 6 0 1.327076 6.766032 9.352727 25 6 0 0.954273 7.320374 10.668121 26 6 0 0.241161 6.558297 11.603456 27 6 0 -0.105399 7.092051 12.834251 28 6 0 0.262338 8.406723 13.145960 29 6 0 0.975526 9.178432 12.222359 30 6 0 1.316549 8.633887 10.993318 31 6 0 -0.094575 8.965125 14.422047 32 1 0 4.195693 5.673663 0.401727 33 1 0 5.998597 8.836132 2.433838 34 1 0 0.841135 6.442110 4.726858 35 1 0 -0.509889 10.399835 4.541551 36 1 0 3.695297 8.382438 6.686672 37 1 0 0.469819 4.725183 9.357371 38 1 0 -0.047394 5.538246 11.375025 39 1 0 -0.657043 6.498806 13.554645 40 1 0 1.257248 10.195675 12.470146 41 1 0 1.868300 9.222218 10.270093 42 1 0 5.320286 8.165735 4.818331 43 1 0 5.591561 6.411079 4.944975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943350 5.282078 0.000000 4 O 2.826294 4.925289 4.195807 0.000000 5 H 3.701049 5.049984 4.280758 0.977937 0.000000 6 N 7.612919 7.005553 3.892627 4.855450 4.168494 7 N 5.593532 5.932040 3.868753 2.773196 1.977613 8 N 5.646222 6.164799 2.860035 2.972226 2.558474 9 N 2.566861 5.628001 5.364739 4.193960 5.144248 10 N 9.353953 11.733059 12.328658 11.738349 12.701266 11 C 6.848805 6.458168 4.317228 4.052203 3.211436 12 C 6.916418 6.801468 2.896108 4.281316 3.817224 13 C 4.688252 6.135754 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480665 2.911815 16 C 3.537955 2.338481 3.598082 2.802450 3.115092 17 C 4.645231 1.341892 3.986075 4.126239 4.326287 18 C 5.578235 2.406737 3.566596 5.044502 5.285709 19 C 5.778947 3.573665 2.345466 4.841785 5.065184 20 C 5.095995 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262764 2.399271 3.203498 22 C 1.743664 5.003520 4.684465 2.898243 3.849465 23 C 1.713995 5.962880 7.067591 4.494019 5.398828 24 C 2.543326 6.132989 6.678329 4.928692 5.885632 25 C 3.989334 7.157496 7.739607 6.384867 7.345249 26 C 4.701209 7.992361 9.068504 7.349973 8.294772 27 C 6.077616 9.085715 10.119882 8.684344 9.636416 28 C 6.764861 9.421920 10.018454 9.154040 10.116560 29 C 6.303063 8.735454 8.842038 8.410847 9.366018 30 C 4.986522 7.592488 7.622999 7.025039 7.979305 31 C 8.198425 10.685895 11.282773 10.584802 11.547622 32 H 7.361257 6.702796 5.274280 4.631970 3.698245 33 H 7.418199 7.313776 2.690172 4.967033 4.657760 34 H 2.936429 2.588766 4.475949 2.434721 2.754400 35 H 6.195033 2.678911 4.498645 6.013080 6.304044 36 H 3.745095 5.612073 3.074449 3.328886 4.064845 37 H 2.443465 6.553603 8.098393 5.259965 6.107173 38 H 4.422868 7.964507 9.393465 7.204396 8.114965 39 H 6.775224 9.824069 11.130221 9.478386 10.416747 40 H 7.130893 9.243631 8.997259 9.030899 9.970245 41 H 4.923903 7.213588 6.708847 6.577555 7.506566 42 H 5.270350 6.515869 2.260061 3.356429 3.554592 43 H 4.715467 6.955889 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677855 14.227931 13.666043 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592510 13 C 3.609396 2.432173 1.454960 4.901582 12.346259 14 C 4.488021 2.864526 2.437793 3.775503 11.376218 15 C 4.914452 3.691264 3.263632 3.600248 10.980282 16 C 5.553894 4.179603 4.191766 4.008174 11.117332 17 C 6.119521 5.106744 5.110172 4.809164 11.360712 18 C 6.358517 5.761492 5.465202 5.081990 11.230612 19 C 5.574318 5.236763 4.669586 5.043444 11.456448 20 C 4.685063 4.160970 3.461659 4.531469 11.495175 21 C 5.774450 4.321811 3.753370 2.410111 9.954340 22 C 7.084559 5.388693 5.041620 1.300413 8.874605 23 C 9.194332 7.251614 7.177807 2.308104 7.767831 24 C 9.301106 7.561716 7.250323 1.377926 6.863753 25 C 10.627513 8.973879 8.577435 2.459728 5.388565 26 C 11.808512 10.038838 9.751513 3.744386 4.831427 27 C 13.041857 11.339734 10.985189 4.881884 3.509013 28 C 13.211166 11.681261 11.179225 5.072239 2.595965 29 C 12.177710 10.791409 10.181903 4.223543 3.509220 30 C 10.850309 9.416969 8.840347 2.836814 4.832661 31 C 14.571951 13.089495 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167709 33 H 2.153213 3.226270 2.128753 7.333267 14.507230 34 H 5.896954 4.200257 4.475868 4.094436 11.194394 35 H 7.396380 6.845253 6.545860 5.496636 10.953359 36 H 6.014777 4.867764 4.026809 2.570909 9.720141 37 H 10.053729 8.028204 8.068578 3.351863 7.735406 38 H 11.853031 9.956593 9.808061 4.102391 5.634196 39 H 13.955066 12.182293 11.894899 5.848327 3.488703 40 H 12.495273 11.265390 10.552961 4.856234 3.489182 41 H 10.070035 8.785542 8.104089 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945777 12.128579 43 H 4.146494 2.796509 2.086466 5.128395 12.452129 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122181 2.682956 1.561347 0.000000 16 C 5.024214 5.056565 3.890636 2.586331 1.481298 17 C 5.714561 5.736360 4.980064 3.819936 2.453979 18 C 6.258333 5.850917 5.294314 4.365694 2.817815 19 C 5.702980 4.905124 4.481225 3.868197 2.423775 20 C 4.781376 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507052 8.406088 6.082305 4.783849 4.869794 24 C 8.797181 8.378072 6.037306 4.829519 4.722853 25 C 10.196037 9.647582 7.316282 6.184647 5.963928 26 C 11.282384 10.877387 8.511686 7.334570 7.169027 27 C 12.573998 12.067738 9.713640 8.584936 8.349698 28 C 12.880815 12.162918 9.875599 8.845534 8.506675 29 C 11.952306 11.086748 8.876179 7.929062 7.529437 30 C 10.587396 9.782284 7.545873 6.557560 6.198208 31 C 14.279607 13.501060 11.237160 10.243272 9.869064 32 H 1.080357 3.137543 4.463961 4.873685 5.390916 33 H 3.152845 1.080373 2.872351 4.071645 4.444647 34 H 5.138245 5.499738 4.171004 2.766479 2.224051 35 H 7.320247 6.898266 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210549 37 H 9.279484 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999955 8.625025 7.392710 7.329322 39 H 13.427759 13.012465 10.638069 9.481859 9.281488 40 H 12.381020 11.361410 9.251396 8.409324 7.941494 41 H 9.910304 8.963301 6.817210 5.928382 5.508886 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064913 3.639399 2.650409 22 C 3.088597 4.139922 4.662531 4.592853 3.875154 23 C 4.715961 5.577415 6.323505 6.625967 6.135026 24 C 4.820069 5.568036 6.007103 6.186775 5.769616 25 C 6.076252 6.649493 6.900607 7.103959 6.835678 26 C 7.117876 7.662541 8.026951 8.355903 8.122764 27 C 8.330994 8.774411 9.005105 9.331557 9.188259 28 C 8.636352 8.996410 9.002710 9.223559 9.150603 29 C 7.811301 8.161136 8.023269 8.114812 8.038881 30 C 6.503709 6.954182 6.912174 6.977223 6.801477 31 C 10.003363 10.292209 10.215299 10.439648 10.434594 32 H 5.542342 6.151428 6.821005 6.422985 5.614792 33 H 5.553297 6.154432 6.026922 4.910647 3.901636 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707713 2.727290 37 H 5.540313 6.346035 7.181660 7.589429 7.141488 38 H 7.142924 7.748325 8.297423 8.704454 8.420739 39 H 9.176963 9.611938 9.914279 10.307642 10.173964 40 H 8.327641 8.601245 8.286384 8.284459 8.271973 41 H 5.986575 6.428032 6.240972 6.155327 5.961809 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324841 9.051767 9.462697 10.891157 33 H 5.004231 6.456261 8.791102 8.601130 9.774770 34 H 2.957804 3.053303 4.256112 4.662588 6.006892 35 H 4.884523 5.290011 6.705999 6.302887 7.011541 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476918 6.202068 7.348248 43 H 3.088173 4.117981 6.093896 6.143297 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231737 13.614565 12.742850 11.368122 33 H 11.064289 12.184792 12.158890 11.007431 9.758441 34 H 6.903699 8.188294 8.664640 7.980479 6.655706 35 H 8.074156 8.937221 8.865928 7.917897 6.933956 36 H 6.279594 7.341874 7.314930 6.218890 4.926345 37 H 2.908177 4.245190 5.286794 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626662 9.738883 9.746298 8.644197 7.374249 43 H 8.543057 9.754986 9.981952 9.051317 7.732986 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061701 5.527236 6.130962 0.000000 35 H 9.992751 7.849672 7.017693 4.186072 0.000000 36 H 8.633578 6.862098 4.857738 3.968876 5.133714 37 H 6.629223 9.746041 9.767425 4.952510 7.506906 38 H 4.585856 11.765857 11.286048 6.767907 8.399126 39 H 2.674227 14.043830 13.169395 8.954193 9.822197 40 H 2.674246 13.218540 11.182854 8.615156 8.125705 41 H 4.599749 10.742144 8.866527 6.285819 6.313379 42 H 11.054009 5.194374 2.568139 4.800213 6.249701 43 H 11.343288 4.809712 3.514593 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639112 2.235958 0.000000 39 H 8.346256 4.693897 2.458677 0.000000 40 H 6.533031 6.343162 4.959136 4.302033 0.000000 41 H 4.109021 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871636 10.715890 8.898271 43 H 3.242774 6.967333 8.596813 10.638570 9.472996 41 42 43 41 H 0.000000 42 H 6.538660 0.000000 43 H 7.079693 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674866602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000007 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000486 -0.000000140 -0.000001096 2 9 0.000000317 0.000002110 -0.000000049 3 9 0.000000453 0.000001078 0.000001110 4 8 -0.000000210 0.000000693 -0.000000941 5 1 -0.000000253 0.000001226 -0.000000901 6 7 0.000000361 0.000002314 0.000000043 7 7 0.000000033 0.000001756 -0.000000596 8 7 0.000000147 0.000001251 -0.000000039 9 7 -0.000000093 -0.000000692 -0.000000026 10 7 -0.000000196 -0.000003545 0.000000699 11 6 0.000000128 0.000002270 -0.000000394 12 6 0.000000325 0.000001542 0.000000335 13 6 0.000000113 0.000000608 -0.000000059 14 6 -0.000000023 0.000000575 -0.000000177 15 6 0.000000280 0.000001059 0.000000222 16 6 0.000000116 0.000001307 -0.000000115 17 6 0.000000138 0.000001594 0.000000206 18 6 0.000000642 0.000001737 0.000000904 19 6 0.000000814 0.000001249 0.000001244 20 6 0.000000459 0.000001166 0.000000773 21 6 0.000000119 0.000000173 0.000000011 22 6 -0.000000204 -0.000000261 -0.000000295 23 6 -0.000000494 -0.000000683 -0.000001030 24 6 -0.000000355 -0.000001041 -0.000000411 25 6 -0.000000289 -0.000001555 -0.000000216 26 6 -0.000000449 -0.000001871 -0.000000665 27 6 -0.000000495 -0.000002538 -0.000000394 28 6 -0.000000211 -0.000002585 0.000000206 29 6 0.000000025 -0.000002190 0.000000551 30 6 -0.000000068 -0.000001783 0.000000438 31 6 -0.000000278 -0.000003111 0.000000684 32 1 0.000000042 0.000002703 -0.000000774 33 1 0.000000534 0.000001379 0.000000847 34 1 -0.000000083 0.000001235 -0.000000617 35 1 0.000000630 0.000001615 0.000001160 36 1 0.000000158 -0.000000203 0.000000489 37 1 -0.000000689 -0.000000854 -0.000001499 38 1 -0.000000636 -0.000001680 -0.000001075 39 1 -0.000000604 -0.000002616 -0.000000657 40 1 0.000000104 -0.000002446 0.000001180 41 1 0.000000059 -0.000001525 0.000000759 42 1 0.000000233 0.000000386 0.000000487 43 1 -0.000000118 0.000000295 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 123 DE= -1.18D-11 DEPred=-6.02D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00148 0.00180 0.00242 0.00627 Eigenvalues --- 0.01068 0.01222 0.01531 0.01582 0.01665 Eigenvalues --- 0.01811 0.01853 0.01929 0.02021 0.02074 Eigenvalues --- 0.02102 0.02128 0.02149 0.02167 0.02186 Eigenvalues --- 0.02207 0.02220 0.02269 0.02327 0.02378 Eigenvalues --- 0.02459 0.02516 0.02577 0.02613 0.02840 Eigenvalues --- 0.03230 0.03375 0.04142 0.05290 0.05429 Eigenvalues --- 0.05724 0.05891 0.06673 0.06753 0.07447 Eigenvalues --- 0.07858 0.08613 0.09149 0.10007 0.12227 Eigenvalues --- 0.13234 0.14553 0.15412 0.15734 0.15809 Eigenvalues --- 0.15999 0.16005 0.16022 0.16088 0.16230 Eigenvalues --- 0.16867 0.17260 0.18001 0.19699 0.20446 Eigenvalues --- 0.21834 0.22235 0.22615 0.22895 0.23612 Eigenvalues --- 0.23964 0.24117 0.24404 0.24865 0.24955 Eigenvalues --- 0.25234 0.25837 0.26860 0.28115 0.28627 Eigenvalues --- 0.29707 0.30085 0.31331 0.32292 0.32718 Eigenvalues --- 0.33075 0.33655 0.34344 0.34617 0.35010 Eigenvalues --- 0.35084 0.35264 0.35355 0.35386 0.35444 Eigenvalues --- 0.35463 0.35574 0.35684 0.35967 0.36065 Eigenvalues --- 0.36220 0.37419 0.38660 0.40012 0.42378 Eigenvalues --- 0.42689 0.43279 0.45639 0.45883 0.46261 Eigenvalues --- 0.47082 0.47861 0.48595 0.49344 0.50844 Eigenvalues --- 0.51227 0.51824 0.52509 0.53106 0.54493 Eigenvalues --- 0.55519 0.56945 0.57899 0.58893 0.61291 Eigenvalues --- 0.64781 0.68816 1.29785 Eigenvalue 1 is 6.15D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.50133 0.49739 0.46868 0.46473 -0.07671 D24 D23 D90 D92 D83 1 -0.07548 -0.07070 0.06190 0.05797 0.05406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.99140958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23658 0.76342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30570 D24 0.15228 0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 -0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 0.00000 0.00001 -0.00001 0.00000 -0.11251 D76 3.01610 0.00000 0.00001 -0.00001 0.00000 3.01610 D77 1.20741 0.00000 0.00001 -0.00001 0.00000 1.20741 D78 -1.94716 0.00000 0.00001 -0.00001 0.00000 -1.94716 D79 -2.72964 0.00000 0.00001 -0.00001 -0.00000 -2.72964 D80 0.39898 0.00000 0.00001 -0.00001 -0.00000 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 0.00000 -3.13710 D83 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11802 0.00000 0.00002 0.00000 0.00002 -3.11800 D86 0.02458 0.00000 0.00002 0.00000 0.00002 0.02459 D87 0.02617 0.00000 0.00002 0.00000 0.00002 0.02618 D88 -3.11443 0.00000 0.00002 -0.00000 0.00002 -3.11441 D89 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D90 0.00428 0.00000 0.00000 -0.00000 0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00159 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13830 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 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=-1.122817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662858 5.297842 7.303294 2 9 0 -1.115641 7.886419 3.839886 3 9 0 3.871909 9.625120 3.880112 4 8 0 3.127777 5.625975 4.908657 5 1 0 3.270898 5.387739 3.971042 6 7 0 5.252022 7.466601 0.949479 7 7 0 4.356775 6.058990 2.460661 8 7 0 4.951647 7.099759 3.082297 9 7 0 2.052690 7.546131 8.478880 10 7 0 -0.381821 9.414923 15.449788 11 6 0 4.559807 6.325044 1.182942 12 6 0 5.477025 7.928100 2.168048 13 6 0 4.940474 7.187571 4.534562 14 6 0 3.542870 6.931881 5.064721 15 6 0 2.414160 8.001717 4.925915 16 6 0 1.062405 7.494072 4.595315 17 6 0 0.109814 8.335937 4.151122 18 6 0 0.327178 9.769175 4.247178 19 6 0 1.611815 10.168336 4.193325 20 6 0 2.643341 9.340765 4.360066 21 6 0 3.073893 7.582643 6.296119 22 6 0 2.299758 6.919800 7.366342 23 6 0 1.022793 5.519424 8.877777 24 6 0 1.327073 6.766032 9.352726 25 6 0 0.954271 7.320374 10.668120 26 6 0 0.241174 6.558292 11.603462 27 6 0 -0.105384 7.092046 12.834258 28 6 0 0.262338 8.406723 13.145960 29 6 0 0.975511 9.178438 12.222352 30 6 0 1.316533 8.633893 10.993311 31 6 0 -0.094573 8.965125 14.422047 32 1 0 4.195692 5.673669 0.401724 33 1 0 5.998605 8.836127 2.433843 34 1 0 0.841133 6.442112 4.726859 35 1 0 -0.509884 10.399841 4.541552 36 1 0 3.695298 8.382433 6.686673 37 1 0 0.469809 4.725185 9.357368 38 1 0 -0.047368 5.538235 11.375037 39 1 0 -0.657016 6.498796 13.554658 40 1 0 1.257222 10.195685 12.470134 41 1 0 1.868273 9.222228 10.270080 42 1 0 5.320287 8.165729 4.818333 43 1 0 5.591559 6.411073 4.944975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943350 5.282078 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701050 5.049982 4.280757 0.977937 0.000000 6 N 7.612922 7.005557 3.892625 4.855452 4.168497 7 N 5.593534 5.932039 3.868749 2.773197 1.977614 8 N 5.646224 6.164800 2.860033 2.972226 2.558476 9 N 2.566861 5.628000 5.364738 4.193961 5.144248 10 N 9.353953 11.733058 12.328658 11.738350 12.701267 11 C 6.848808 6.458169 4.317225 4.052204 3.211438 12 C 6.916420 6.801472 2.896107 4.281317 3.817226 13 C 4.688253 6.135755 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911668 15 C 3.677951 3.694895 2.419539 2.480665 2.911815 16 C 3.537954 2.338481 3.598082 2.802451 3.115091 17 C 4.645229 1.341892 3.986075 4.126240 4.326286 18 C 5.578234 2.406737 3.566595 5.044503 5.285708 19 C 5.778947 3.573665 2.345466 4.841786 5.065183 20 C 5.095995 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262764 2.399272 3.203497 22 C 1.743664 5.003519 4.684465 2.898244 3.849465 23 C 1.713995 5.962878 7.067591 4.494021 5.398829 24 C 2.543326 6.132987 6.678329 4.928694 5.885632 25 C 3.989335 7.157495 7.739607 6.384868 7.345250 26 C 4.701209 7.992371 9.068506 7.349974 8.294773 27 C 6.077616 9.085724 10.119883 8.684345 9.636417 28 C 6.764861 9.421919 10.018454 9.154041 10.116561 29 C 6.303063 8.735443 8.842036 8.410849 9.366019 30 C 4.986522 7.592475 7.622996 7.025040 7.979305 31 C 8.198425 10.685894 11.282772 10.584803 11.547622 32 H 7.361260 6.702796 5.274276 4.631971 3.698247 33 H 7.418201 7.313781 2.690174 4.967034 4.657762 34 H 2.936427 2.588766 4.475949 2.434722 2.754400 35 H 6.195032 2.678911 4.498645 6.013081 6.304043 36 H 3.745095 5.612073 3.074450 3.328887 4.064845 37 H 2.443465 6.553599 8.098393 5.259966 6.107174 38 H 4.422867 7.964526 9.393468 7.204396 8.114966 39 H 6.775224 9.824084 11.130224 9.478386 10.416748 40 H 7.130893 9.243613 8.997255 9.030900 9.970245 41 H 4.923903 7.213565 6.708842 6.577556 7.506566 42 H 5.270351 6.515869 2.260062 3.356429 3.554593 43 H 4.715468 6.955889 3.797528 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142175 0.000000 10 N 15.677855 14.227931 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190172 14.592509 13 C 3.609396 2.432173 1.454960 4.901582 12.346258 14 C 4.488022 2.864526 2.437794 3.775503 11.376218 15 C 4.914454 3.691263 3.263632 3.600247 10.980281 16 C 5.553897 4.179603 4.191767 4.008173 11.117331 17 C 6.119524 5.106743 5.110173 4.809163 11.360712 18 C 6.358518 5.761490 5.465202 5.081989 11.230612 19 C 5.574318 5.236760 4.669585 5.043443 11.456447 20 C 4.685063 4.160967 3.461658 4.531469 11.495175 21 C 5.774450 4.321810 3.753370 2.410111 9.954339 22 C 7.084560 5.388694 5.041621 1.300413 8.874605 23 C 9.194334 7.251616 7.177808 2.308104 7.767831 24 C 9.301107 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577435 2.459728 5.388564 26 C 11.808513 10.038839 9.751512 3.744386 4.831427 27 C 13.041858 11.339735 10.985188 4.881884 3.509014 28 C 13.211167 11.681262 11.179225 5.072239 2.595965 29 C 12.177709 10.791409 10.181903 4.223543 3.509220 30 C 10.850309 9.416969 8.840348 2.836814 4.832661 31 C 14.571951 13.089495 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167710 33 H 2.153213 3.226270 2.128752 7.333267 14.507228 34 H 5.896958 4.200259 4.475869 4.094434 11.194393 35 H 7.396381 6.845251 6.545860 5.496636 10.953360 36 H 6.014777 4.867764 4.026809 2.570908 9.720140 37 H 10.053731 8.028207 8.068580 3.351863 7.735406 38 H 11.853033 9.956594 9.808060 4.102391 5.634196 39 H 13.955068 12.182294 11.894897 5.848327 3.488703 40 H 12.495272 11.265391 10.552962 4.856234 3.489182 41 H 10.070034 8.785542 8.104091 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945776 12.128576 43 H 4.146494 2.796511 2.086466 5.128395 12.452128 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024215 5.056568 3.890637 2.586332 1.481298 17 C 5.714562 5.736363 4.980064 3.819936 2.453980 18 C 6.258332 5.850919 5.294314 4.365694 2.817815 19 C 5.702978 4.905125 4.481224 3.868198 2.423775 20 C 4.781374 3.851017 3.153333 2.666161 1.471652 21 C 5.471204 4.789087 2.596784 1.469616 1.577444 22 C 6.610295 6.175269 3.881244 2.615900 2.671950 23 C 8.507054 8.406090 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037306 4.829519 4.722852 25 C 10.196038 9.647583 7.316282 6.184647 5.963927 26 C 11.282386 10.877386 8.511684 7.334569 7.169029 27 C 12.574000 12.067738 9.713638 8.584935 8.349700 28 C 12.880816 12.162918 9.875599 8.845534 8.506674 29 C 11.952305 11.086748 8.876181 7.929062 7.529433 30 C 10.587396 9.782284 7.545875 6.557560 6.198203 31 C 14.279607 13.501059 11.237159 10.243272 9.869064 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071646 4.444649 34 H 5.138248 5.499742 4.171005 2.766479 2.224051 35 H 7.320245 6.898268 6.326541 5.359596 3.801153 36 H 5.938963 4.878416 2.758576 2.181299 2.210550 37 H 9.279487 9.328300 7.022083 5.721890 5.844137 38 H 11.212668 10.999955 8.625020 7.392709 7.329327 39 H 13.427762 13.012464 10.638065 9.481858 9.281492 40 H 12.381019 11.361410 9.251399 8.409325 7.941488 41 H 9.910303 8.963301 6.817214 5.928383 5.508878 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901898 3.166355 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639399 2.650409 22 C 3.088596 4.139920 4.662531 4.592853 3.875154 23 C 4.715960 5.577413 6.323504 6.625966 6.135025 24 C 4.820067 5.568034 6.007102 6.186774 5.769616 25 C 6.076251 6.649492 6.900606 7.103959 6.835677 26 C 7.117881 7.662549 8.026960 8.355909 8.122767 27 C 8.330998 8.774418 9.005113 9.331562 9.188262 28 C 8.636351 8.996409 9.002710 9.223559 9.150603 29 C 7.811295 8.161126 8.023260 8.114805 8.038877 30 C 6.503700 6.954171 6.912163 6.977214 6.801472 31 C 10.003362 10.292208 10.215299 10.439647 10.434593 32 H 5.542343 6.151428 6.821003 6.422982 5.614790 33 H 5.553300 6.154436 6.026926 4.910650 3.901639 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391683 4.383882 3.707714 2.727291 37 H 5.540311 6.346032 7.181658 7.589427 7.141487 38 H 7.142935 7.748341 8.297439 8.704465 8.420746 39 H 9.176971 9.611951 9.914292 10.307651 10.173970 40 H 8.327631 8.601230 8.286368 8.284447 8.271965 41 H 5.986560 6.428011 6.240951 6.155310 5.961799 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724578 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957499 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324842 9.051770 9.462699 10.891159 33 H 5.004232 6.456262 8.791103 8.601130 9.774770 34 H 2.957804 3.053301 4.256110 4.662586 6.006890 35 H 4.884523 5.290011 6.705998 6.302887 7.011541 36 H 1.085515 2.132786 4.487765 3.915237 4.949052 37 H 4.931284 3.482704 1.080099 2.213589 2.947504 38 H 6.302164 4.846375 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751387 4.143463 6.476918 6.202067 7.348247 43 H 3.088172 4.117982 6.093898 6.143298 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912166 13.231740 13.614566 12.742849 11.368122 33 H 11.064287 12.184790 12.158889 11.007431 9.758441 34 H 6.903704 8.188298 8.664638 7.980473 6.655699 35 H 8.074167 8.937231 8.865928 7.917886 6.933943 36 H 6.279592 7.341872 7.314929 6.218890 4.926346 37 H 2.908177 4.245190 5.286794 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626658 9.738879 9.746296 8.644197 7.374251 43 H 8.543052 9.754982 9.981952 9.051321 7.732990 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061700 5.527238 6.130966 0.000000 35 H 9.992751 7.849670 7.017696 4.186072 0.000000 36 H 8.633577 6.862098 4.857738 3.968876 5.133716 37 H 6.629223 9.746044 9.767426 4.952508 7.506903 38 H 4.585856 11.765861 11.286045 6.767917 8.399146 39 H 2.674226 14.043834 13.169393 8.954200 9.822213 40 H 2.674246 13.218538 11.182854 8.615146 8.125685 41 H 4.599750 10.742141 8.866528 6.285806 6.313354 42 H 11.054007 5.194373 2.568139 4.800213 6.249701 43 H 11.343288 4.809712 3.514591 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639109 2.235959 0.000000 39 H 8.346253 4.693897 2.458677 0.000000 40 H 6.533032 6.343161 4.959136 4.302033 0.000000 41 H 4.109024 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871630 10.715885 8.898274 43 H 3.242773 6.967335 8.596804 10.638563 9.473003 41 42 43 41 H 0.000000 42 H 6.538665 0.000000 43 H 7.079703 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674749220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000431 -0.000000049 -0.000001120 2 9 0.000000223 0.000002070 -0.000000068 3 9 0.000000634 0.000001132 0.000001050 4 8 -0.000000274 0.000000823 -0.000000788 5 1 -0.000000215 0.000001151 -0.000001052 6 7 0.000000307 0.000002164 0.000000254 7 7 -0.000000041 0.000001666 -0.000000590 8 7 0.000000183 0.000001285 -0.000000015 9 7 -0.000000101 -0.000000779 -0.000000075 10 7 -0.000000199 -0.000003594 0.000000679 11 6 0.000000144 0.000002272 -0.000000540 12 6 0.000000388 0.000001703 0.000000336 13 6 0.000000062 0.000000596 -0.000000005 14 6 0.000000016 0.000000636 -0.000000216 15 6 0.000000133 0.000000843 0.000000209 16 6 0.000000148 0.000001290 -0.000000130 17 6 0.000000405 0.000001749 0.000000232 18 6 0.000000555 0.000001559 0.000000917 19 6 0.000000572 0.000001416 0.000001195 20 6 0.000000503 0.000001092 0.000000895 21 6 0.000000011 0.000000094 0.000000058 22 6 -0.000000130 -0.000000210 -0.000000311 23 6 -0.000000539 -0.000000726 -0.000001044 24 6 -0.000000287 -0.000000985 -0.000000439 25 6 -0.000000279 -0.000001581 -0.000000222 26 6 -0.000000515 -0.000001826 -0.000000535 27 6 -0.000000457 -0.000002447 -0.000000467 28 6 -0.000000239 -0.000002553 0.000000290 29 6 -0.000000027 -0.000002340 0.000000662 30 6 -0.000000059 -0.000001725 0.000000460 31 6 -0.000000206 -0.000003087 0.000000533 32 1 0.000000044 0.000002694 -0.000000778 33 1 0.000000521 0.000001407 0.000000825 34 1 -0.000000084 0.000001302 -0.000000627 35 1 0.000000696 0.000001628 0.000001156 36 1 0.000000160 -0.000000186 0.000000465 37 1 -0.000000679 -0.000000856 -0.000001471 38 1 -0.000000690 -0.000001697 -0.000001106 39 1 -0.000000642 -0.000002616 -0.000000688 40 1 0.000000147 -0.000002451 0.000001185 41 1 0.000000094 -0.000001547 0.000000772 42 1 0.000000254 0.000000401 0.000000464 43 1 -0.000000105 0.000000283 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 124 DE= 4.27D-11 DEPred=-1.12D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00108 0.00161 0.00249 0.00715 Eigenvalues --- 0.00994 0.01224 0.01530 0.01577 0.01642 Eigenvalues --- 0.01814 0.01852 0.01929 0.02012 0.02074 Eigenvalues --- 0.02099 0.02128 0.02149 0.02168 0.02185 Eigenvalues --- 0.02207 0.02223 0.02314 0.02331 0.02382 Eigenvalues --- 0.02449 0.02516 0.02574 0.02624 0.02855 Eigenvalues --- 0.03214 0.03384 0.04076 0.05225 0.05464 Eigenvalues --- 0.05723 0.05891 0.06702 0.06758 0.07453 Eigenvalues --- 0.07862 0.08658 0.09159 0.09767 0.12219 Eigenvalues --- 0.13241 0.14008 0.15478 0.15661 0.15803 Eigenvalues --- 0.15999 0.16005 0.16022 0.16090 0.16154 Eigenvalues --- 0.16877 0.17262 0.17996 0.19714 0.20468 Eigenvalues --- 0.21715 0.22176 0.22620 0.22896 0.23554 Eigenvalues --- 0.23888 0.24118 0.24438 0.24889 0.24956 Eigenvalues --- 0.25129 0.25895 0.26915 0.28255 0.28609 Eigenvalues --- 0.29684 0.30059 0.31273 0.32314 0.32792 Eigenvalues --- 0.32999 0.33648 0.34340 0.34595 0.35008 Eigenvalues --- 0.35083 0.35265 0.35358 0.35398 0.35447 Eigenvalues --- 0.35471 0.35582 0.35691 0.35965 0.36070 Eigenvalues --- 0.36199 0.37404 0.38639 0.40132 0.42355 Eigenvalues --- 0.42635 0.43360 0.45700 0.45902 0.46273 Eigenvalues --- 0.47080 0.47837 0.48622 0.49336 0.50908 Eigenvalues --- 0.51375 0.51749 0.52532 0.53178 0.54616 Eigenvalues --- 0.55588 0.56989 0.57530 0.58823 0.61158 Eigenvalues --- 0.64780 0.68841 1.29741 Eigenvalue 1 is 4.61D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50816 0.50571 0.47957 0.47713 0.06209 D90 D92 D4 D99 D84 1 0.06121 0.05878 -0.05161 -0.04518 0.03466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.34009026D-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: 0.77896 0.22104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12835 -0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05115 -0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 0.00001 0.00001 -0.11250 D76 3.01610 0.00000 -0.00000 0.00001 0.00001 3.01612 D77 1.20741 -0.00000 -0.00000 0.00001 0.00001 1.20742 D78 -1.94716 -0.00000 -0.00000 0.00001 0.00001 -1.94715 D79 -2.72964 -0.00000 0.00000 0.00001 0.00001 -2.72963 D80 0.39898 0.00000 0.00000 0.00001 0.00001 0.39899 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D83 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11800 -0.00000 -0.00000 -0.00000 -0.00001 -3.11801 D86 0.02459 -0.00000 -0.00000 -0.00000 -0.00000 0.02459 D87 0.02618 -0.00000 -0.00000 -0.00000 -0.00000 0.02618 D88 -3.11441 -0.00000 -0.00000 0.00000 -0.00000 -3.11442 D89 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 0.00000 0.00428 D91 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.686948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662884 5.297832 7.303301 2 9 0 -1.115641 7.886430 3.839913 3 9 0 3.871913 9.625119 3.880114 4 8 0 3.127779 5.625974 4.908654 5 1 0 3.270895 5.387739 3.971038 6 7 0 5.252005 7.466602 0.949469 7 7 0 4.356766 6.058989 2.460654 8 7 0 4.951643 7.099757 3.082289 9 7 0 2.052698 7.546127 8.478881 10 7 0 -0.381855 9.414935 15.449770 11 6 0 4.559790 6.325046 1.182934 12 6 0 5.477016 7.928099 2.168038 13 6 0 4.940477 7.187567 4.534554 14 6 0 3.542876 6.931878 5.064719 15 6 0 2.414167 8.001717 4.925921 16 6 0 1.062408 7.494075 4.595328 17 6 0 0.109817 8.335944 4.151143 18 6 0 0.327185 9.769181 4.247202 19 6 0 1.611822 10.168340 4.193342 20 6 0 2.643348 9.340766 4.360075 21 6 0 3.073905 7.582638 6.296121 22 6 0 2.299773 6.919794 7.366345 23 6 0 1.022815 5.519414 8.877782 24 6 0 1.327085 6.766026 9.352728 25 6 0 0.954274 7.320372 10.668118 26 6 0 0.241174 6.558291 11.603459 27 6 0 -0.105394 7.092049 12.834250 28 6 0 0.262323 8.406729 13.145950 29 6 0 0.975499 9.178442 12.222343 30 6 0 1.316530 8.633893 10.993306 31 6 0 -0.094598 8.965134 14.422033 32 1 0 4.195670 5.673672 0.401718 33 1 0 5.998598 8.836125 2.433831 34 1 0 0.841135 6.442116 4.726871 35 1 0 -0.509875 10.399848 4.541582 36 1 0 3.695314 8.382426 6.686675 37 1 0 0.469836 4.725173 9.357375 38 1 0 -0.047365 5.538233 11.375036 39 1 0 -0.657028 6.498800 13.554649 40 1 0 1.257205 10.195690 12.470123 41 1 0 1.868272 9.222227 10.270077 42 1 0 5.320294 8.165724 4.818325 43 1 0 5.591562 6.411067 4.944962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139660 0.000000 3 F 5.943352 5.282078 0.000000 4 O 2.826293 4.925290 4.195807 0.000000 5 H 3.701049 5.049985 4.280756 0.977937 0.000000 6 N 7.612919 7.005557 3.892625 4.855450 4.168494 7 N 5.593531 5.932042 3.868750 2.773196 1.977612 8 N 5.646221 6.164801 2.860034 2.972226 2.558474 9 N 2.566861 5.627984 5.364738 4.193961 5.144248 10 N 9.353954 11.733012 12.328653 11.738352 12.701267 11 C 6.848805 6.458171 4.317225 4.052202 3.211435 12 C 6.916418 6.801472 2.896107 4.281316 3.817224 13 C 4.688249 6.135756 2.740763 2.421652 2.518816 14 C 3.348989 4.910509 2.960592 1.379148 1.911669 15 C 3.677956 3.694895 2.419539 2.480665 2.911815 16 C 3.537962 2.338481 3.598082 2.802451 3.115093 17 C 4.645239 1.341892 3.986075 4.126240 4.326288 18 C 5.578243 2.406737 3.566595 5.044503 5.285710 19 C 5.778954 3.573664 2.345466 4.841785 5.065183 20 C 5.096000 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865958 3.262765 2.399272 3.203498 22 C 1.743664 5.003515 4.684466 2.898243 3.849465 23 C 1.713995 5.962876 7.067592 4.494019 5.398828 24 C 2.543326 6.132972 6.678328 4.928693 5.885632 25 C 3.989335 7.157469 7.739605 6.384868 7.345249 26 C 4.701210 7.992343 9.068504 7.349974 8.294773 27 C 6.077616 9.085689 10.119880 8.684346 9.636417 28 C 6.764861 9.421880 10.018449 9.154042 10.116561 29 C 6.303063 8.735405 8.842032 8.410849 9.366018 30 C 4.986522 7.592443 7.622993 7.025041 7.979305 31 C 8.198426 10.685850 11.282768 10.584804 11.547623 32 H 7.361258 6.702798 5.274276 4.631969 3.698244 33 H 7.418199 7.313780 2.690174 4.967034 4.657760 34 H 2.936435 2.588766 4.475949 2.434722 2.754401 35 H 6.195042 2.678911 4.498645 6.013081 6.304044 36 H 3.745093 5.612072 3.074452 3.328887 4.064845 37 H 2.443465 6.553600 8.098394 5.259964 6.107173 38 H 4.422868 7.964504 9.393467 7.204397 8.114967 39 H 6.775224 9.824049 11.130221 9.478387 10.416748 40 H 7.130893 9.243572 8.997250 9.030901 9.970245 41 H 4.923903 7.213536 6.708839 6.577557 7.506566 42 H 5.270348 6.515869 2.260062 3.356429 3.554592 43 H 4.715461 6.955890 3.797529 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142176 0.000000 10 N 15.677854 14.227932 13.666047 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810723 15.411356 12 C 1.322316 2.198671 1.340903 7.190173 14.592514 13 C 3.609396 2.432173 1.454960 4.901586 12.346268 14 C 4.488021 2.864526 2.437794 3.775504 11.376219 15 C 4.914453 3.691264 3.263633 3.600242 10.980269 16 C 5.553896 4.179604 4.191768 4.008162 11.117307 17 C 6.119524 5.106745 5.110174 4.809149 11.360675 18 C 6.358519 5.761492 5.465204 5.081975 11.230573 19 C 5.574319 5.236763 4.669587 5.043433 11.456420 20 C 4.685063 4.160969 3.461659 4.531463 11.495160 21 C 5.774450 4.321810 3.753370 2.410111 9.954340 22 C 7.084559 5.388693 5.041621 1.300413 8.874605 23 C 9.194332 7.251614 7.177807 2.308104 7.767831 24 C 9.301106 7.561716 7.250324 1.377926 6.863754 25 C 10.627512 8.973879 8.577438 2.459728 5.388565 26 C 11.808512 10.038839 9.751515 3.744386 4.831427 27 C 13.041857 11.339735 10.985191 4.881884 3.509013 28 C 13.211166 11.681262 11.179229 5.072239 2.595965 29 C 12.177708 10.791409 10.181907 4.223543 3.509220 30 C 10.850309 9.416970 8.840351 2.836814 4.832661 31 C 14.571950 13.089496 12.551253 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563818 16.167705 33 H 2.153213 3.226270 2.128753 7.333270 14.507235 34 H 5.896957 4.200260 4.475870 4.094423 11.194370 35 H 7.396382 6.845254 6.545862 5.496620 10.953311 36 H 6.014778 4.867764 4.026810 2.570912 9.720145 37 H 10.053728 8.028203 8.068578 3.351863 7.735407 38 H 11.853032 9.956594 9.808062 4.102391 5.634196 39 H 13.955066 12.182294 11.894901 5.848327 3.488703 40 H 12.495272 11.265391 10.552966 4.856234 3.489183 41 H 10.070034 8.785542 8.104094 2.460022 5.650614 42 H 3.932108 3.305349 2.070268 4.945782 12.128589 43 H 4.146494 2.796510 2.086466 5.128402 12.452146 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024216 5.056567 3.890637 2.586332 1.481298 17 C 5.714564 5.736363 4.980065 3.819936 2.453980 18 C 6.258334 5.850920 5.294314 4.365694 2.817815 19 C 5.702980 4.905126 4.481225 3.868197 2.423774 20 C 4.781375 3.851017 3.153333 2.666161 1.471652 21 C 5.471204 4.789087 2.596785 1.469616 1.577444 22 C 6.610293 6.175269 3.881245 2.615900 2.671949 23 C 8.507052 8.406089 6.082306 4.783849 4.869794 24 C 8.797180 8.378073 6.037309 4.829519 4.722848 25 C 10.196036 9.647584 7.316288 6.184648 5.963920 26 C 11.282384 10.877388 8.511690 7.334570 7.169023 27 C 12.573997 12.067740 9.713645 8.584937 8.349691 28 C 12.880814 12.162921 9.875607 8.845535 8.506664 29 C 11.952303 11.086751 8.876189 7.929063 7.529423 30 C 10.587394 9.782287 7.545882 6.557561 6.198194 31 C 14.279605 13.501063 11.237169 10.243274 9.869053 32 H 1.080357 3.137543 4.463961 4.873685 5.390916 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138247 5.499741 4.171005 2.766480 2.224051 35 H 7.320248 6.898269 6.326542 5.359596 3.801153 36 H 5.938964 4.878417 2.758577 2.181299 2.210550 37 H 9.279483 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999956 8.625025 7.392710 7.329322 39 H 13.427759 13.012467 10.638072 9.481859 9.281484 40 H 12.381017 11.361414 9.251408 8.409326 7.941477 41 H 9.910302 8.963304 6.817221 5.928384 5.508869 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639399 2.650410 22 C 3.088593 4.139917 4.662528 4.592851 3.875153 23 C 4.715959 5.577412 6.323503 6.625966 6.135026 24 C 4.820059 5.568022 6.007091 6.186766 5.769612 25 C 6.076236 6.649471 6.900585 7.103944 6.835669 26 C 7.117866 7.662527 8.026938 8.355894 8.122759 27 C 8.330980 8.774391 9.005086 9.331543 9.188251 28 C 8.636330 8.996378 9.002677 9.223535 9.150590 29 C 7.811274 8.161095 8.023226 8.114780 8.038864 30 C 6.503683 6.954145 6.912135 6.977194 6.801461 31 C 10.003339 10.292174 10.215262 10.439621 10.434579 32 H 5.542343 6.151429 6.821006 6.422984 5.614791 33 H 5.553300 6.154436 6.026926 4.910650 3.901639 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707713 2.727291 37 H 5.540312 6.346033 7.181660 7.589429 7.141489 38 H 7.142923 7.748324 8.297423 8.704454 8.420740 39 H 9.176953 9.611924 9.914265 10.307632 10.173959 40 H 8.327609 8.601197 8.286331 8.284420 8.271951 41 H 5.986543 6.427986 6.240924 6.155290 5.961788 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124164 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622711 5.705708 4.230514 32 H 6.296547 7.324840 9.051767 9.462696 10.891155 33 H 5.004233 6.456263 8.791103 8.601133 9.774774 34 H 2.957803 3.053298 4.256108 4.662577 6.006876 35 H 4.884522 5.290008 6.705998 6.302873 7.011516 36 H 1.085515 2.132787 4.487766 3.915239 4.949056 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302165 4.846376 2.716968 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143465 6.476919 6.202071 7.348254 43 H 3.088172 4.117982 6.093896 6.143303 7.421981 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231735 13.614561 12.742845 11.368118 33 H 11.064291 12.184795 12.158894 11.007437 9.758446 34 H 6.903689 8.188280 8.664618 7.980453 6.655682 35 H 8.074140 8.937197 8.865888 7.917845 6.933910 36 H 6.279596 7.341876 7.314933 6.218895 4.926350 37 H 2.908178 4.245191 5.286796 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626665 9.738888 9.746307 8.644208 7.374260 43 H 8.543062 9.754994 9.981967 9.051336 7.733002 31 32 33 34 35 31 C 0.000000 32 H 15.026954 0.000000 33 H 13.448444 4.169070 0.000000 34 H 10.061679 5.527238 6.130965 0.000000 35 H 9.992706 7.849673 7.017696 4.186072 0.000000 36 H 8.633582 6.862098 4.857740 3.968875 5.133714 37 H 6.629224 9.746040 9.767425 4.952507 7.506906 38 H 4.585856 11.765857 11.286049 6.767905 8.399125 39 H 2.674226 14.043829 13.169398 8.954182 9.822180 40 H 2.674246 13.218534 11.182861 8.615126 8.125640 41 H 4.599750 10.742138 8.866533 6.285790 6.313321 42 H 11.054018 5.194374 2.568140 4.800214 6.249701 43 H 11.343304 4.809712 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639112 2.235960 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.533037 6.343162 4.959136 4.302033 0.000000 41 H 4.109028 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871636 10.715894 8.898285 43 H 3.242774 6.967332 8.596813 10.638576 9.473018 41 42 43 41 H 0.000000 42 H 6.538674 0.000000 43 H 7.079715 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276424 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3678788715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1751 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2045 701. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000481 -0.000000086 -0.000001134 2 9 0.000000179 0.000002028 -0.000000098 3 9 0.000000468 0.000001088 0.000001124 4 8 -0.000000213 0.000000740 -0.000000925 5 1 -0.000000235 0.000001206 -0.000000891 6 7 0.000000435 0.000002284 0.000000063 7 7 -0.000000017 0.000001679 -0.000000559 8 7 0.000000126 0.000001335 -0.000000161 9 7 -0.000000063 -0.000000670 0.000000019 10 7 -0.000000166 -0.000003552 0.000000747 11 6 0.000000126 0.000002260 -0.000000378 12 6 0.000000325 0.000001576 0.000000435 13 6 0.000000043 0.000000608 0.000000014 14 6 -0.000000017 0.000000593 -0.000000244 15 6 0.000000173 0.000000976 0.000000193 16 6 0.000000149 0.000001316 -0.000000071 17 6 0.000000375 0.000001635 0.000000251 18 6 0.000000544 0.000001629 0.000000879 19 6 0.000000780 0.000001407 0.000001152 20 6 0.000000558 0.000001090 0.000000851 21 6 0.000000021 0.000000106 0.000000095 22 6 -0.000000159 -0.000000286 -0.000000347 23 6 -0.000000535 -0.000000705 -0.000001077 24 6 -0.000000311 -0.000001014 -0.000000436 25 6 -0.000000299 -0.000001497 -0.000000187 26 6 -0.000000487 -0.000001894 -0.000000665 27 6 -0.000000454 -0.000002199 -0.000000254 28 6 -0.000000240 -0.000002651 0.000000270 29 6 -0.000000093 -0.000002300 0.000000797 30 6 -0.000000071 -0.000001839 0.000000417 31 6 -0.000000202 -0.000003206 0.000000361 32 1 0.000000066 0.000002700 -0.000000778 33 1 0.000000499 0.000001381 0.000000832 34 1 -0.000000077 0.000001296 -0.000000639 35 1 0.000000655 0.000001649 0.000001172 36 1 0.000000158 -0.000000179 0.000000461 37 1 -0.000000715 -0.000000826 -0.000001449 38 1 -0.000000659 -0.000001721 -0.000001133 39 1 -0.000000604 -0.000002616 -0.000000723 40 1 0.000000152 -0.000002491 0.000001163 41 1 0.000000113 -0.000001522 0.000000727 42 1 0.000000232 0.000000394 0.000000469 43 1 -0.000000077 0.000000280 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000045 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 125 Trust test= 0.00D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00091 0.00178 0.00252 0.00811 Eigenvalues --- 0.01030 0.01221 0.01532 0.01585 0.01709 Eigenvalues --- 0.01815 0.01914 0.01952 0.02017 0.02073 Eigenvalues --- 0.02103 0.02128 0.02149 0.02168 0.02185 Eigenvalues --- 0.02208 0.02222 0.02287 0.02327 0.02388 Eigenvalues --- 0.02465 0.02516 0.02574 0.02657 0.02901 Eigenvalues --- 0.03226 0.03374 0.04335 0.05299 0.05467 Eigenvalues --- 0.05720 0.05886 0.06704 0.06762 0.07444 Eigenvalues --- 0.07842 0.08648 0.09213 0.09878 0.12175 Eigenvalues --- 0.13227 0.14600 0.15452 0.15735 0.15814 Eigenvalues --- 0.15998 0.16005 0.16021 0.16092 0.16223 Eigenvalues --- 0.16893 0.17272 0.17987 0.19981 0.20442 Eigenvalues --- 0.21733 0.22215 0.22694 0.22888 0.23596 Eigenvalues --- 0.24045 0.24105 0.24452 0.24901 0.24959 Eigenvalues --- 0.25320 0.25924 0.26845 0.28220 0.28672 Eigenvalues --- 0.29637 0.29923 0.31349 0.32226 0.32868 Eigenvalues --- 0.33132 0.33654 0.34385 0.34584 0.35010 Eigenvalues --- 0.35080 0.35268 0.35357 0.35402 0.35447 Eigenvalues --- 0.35461 0.35583 0.35695 0.35963 0.36077 Eigenvalues --- 0.36169 0.37455 0.38662 0.40176 0.42369 Eigenvalues --- 0.42636 0.43311 0.45760 0.45905 0.46260 Eigenvalues --- 0.47111 0.47886 0.48579 0.49305 0.50889 Eigenvalues --- 0.51704 0.52416 0.52951 0.53126 0.54597 Eigenvalues --- 0.55649 0.56965 0.57918 0.58944 0.61234 Eigenvalues --- 0.64773 0.68824 1.29852 Eigenvalue 1 is 4.06D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.51028 0.50647 0.47907 0.47526 0.06230 D83 D92 D4 D99 D84 1 0.06055 0.05850 -0.05039 -0.04470 0.03060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.57618336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.16412 -0.16412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018003 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 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45743 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79479 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99854 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 -0.00000 0.00001 0.00001 2.07657 A30 2.10666 -0.00000 0.00000 -0.00001 -0.00001 2.10665 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00001 -0.00001 2.15237 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00002 0.00002 2.12837 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00001 -0.00001 1.94956 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00001 0.00001 3.13810 D3 -0.00850 -0.00000 0.00000 -0.00001 -0.00001 -0.00851 D4 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D5 -0.89811 -0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00002 -0.00002 -0.82766 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98108 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D29 -3.13969 -0.00000 0.00000 -0.00002 -0.00002 -3.13971 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 -0.00000 -0.00000 0.00001 0.00001 -2.59488 D33 -2.96569 0.00000 -0.00000 0.00001 0.00001 -2.96568 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 -0.00000 0.00001 0.00001 -0.86349 D37 2.92051 -0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 0.00000 -0.00002 -0.00002 -0.03986 D40 -2.55995 0.00000 0.00000 -0.00001 -0.00001 -2.55997 D41 2.45053 0.00000 0.00000 -0.00002 -0.00002 2.45051 D42 -0.06958 0.00000 -0.00000 -0.00001 -0.00001 -0.06959 D43 0.07448 0.00000 -0.00000 0.00003 0.00003 0.07451 D44 2.66975 -0.00000 0.00000 0.00001 0.00001 2.66976 D45 -2.39753 0.00000 -0.00000 0.00003 0.00003 -2.39750 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19775 D47 -2.86869 0.00000 -0.00000 0.00002 0.00001 -2.86867 D48 0.28796 0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82525 D53 0.05978 0.00000 0.00000 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 0.00000 -0.00001 -0.00001 3.06510 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22669 -0.00000 0.00000 -0.00003 -0.00003 1.22667 D58 -2.05115 -0.00000 0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 -0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00000 3.13370 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00001 0.00001 -0.02304 D66 2.91614 0.00000 -0.00000 0.00001 0.00001 2.91615 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11250 -0.00000 0.00000 -0.00016 -0.00016 -0.11266 D76 3.01612 -0.00000 0.00000 -0.00016 -0.00015 3.01596 D77 1.20742 -0.00000 0.00000 -0.00015 -0.00015 1.20727 D78 -1.94715 -0.00000 0.00000 -0.00014 -0.00014 -1.94729 D79 -2.72963 -0.00000 0.00000 -0.00014 -0.00014 -2.72977 D80 0.39899 -0.00000 0.00000 -0.00014 -0.00013 0.39886 D81 0.00697 0.00000 -0.00000 0.00001 0.00001 0.00698 D82 -3.13711 0.00000 -0.00000 0.00003 0.00002 -3.13708 D83 -3.13993 -0.00000 -0.00000 -0.00001 -0.00001 -3.13994 D84 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00082 D85 -3.11801 0.00000 -0.00000 -0.00006 -0.00006 -3.11806 D86 0.02459 0.00000 -0.00000 -0.00007 -0.00007 0.02452 D87 0.02618 -0.00000 -0.00000 -0.00007 -0.00007 0.02610 D88 -3.11442 -0.00000 -0.00000 -0.00008 -0.00008 -3.11450 D89 -3.13901 -0.00000 0.00000 -0.00001 -0.00001 -3.13902 D90 0.00428 -0.00000 0.00000 -0.00001 -0.00001 0.00427 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 -0.00000 0.00001 0.00001 3.13946 D94 -0.00163 0.00000 -0.00000 0.00001 0.00001 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000739 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-5.376662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662639 5.297947 7.303227 2 9 0 -1.115640 7.886252 3.839586 3 9 0 3.871842 9.625149 3.880106 4 8 0 3.127784 5.626002 4.908702 5 1 0 3.270959 5.387738 3.971104 6 7 0 5.252143 7.466592 0.949567 7 7 0 4.356891 6.058981 2.460748 8 7 0 4.951688 7.099796 3.082382 9 7 0 2.052615 7.546177 8.478880 10 7 0 -0.381496 9.414806 15.449970 11 6 0 4.559969 6.325010 1.183031 12 6 0 5.477069 7.928135 2.168134 13 6 0 4.940446 7.187647 4.534643 14 6 0 3.542827 6.931927 5.064743 15 6 0 2.414084 8.001718 4.925846 16 6 0 1.062369 7.494013 4.595176 17 6 0 0.109777 8.335829 4.150892 18 6 0 0.327080 9.769076 4.246917 19 6 0 1.611705 10.168289 4.193138 20 6 0 2.643250 9.340759 4.359976 21 6 0 3.073765 7.582711 6.296097 22 6 0 2.299626 6.919869 7.366316 23 6 0 1.022616 5.519513 8.877729 24 6 0 1.326978 6.766087 9.352716 25 6 0 0.954254 7.320395 10.668146 26 6 0 0.241072 6.558343 11.603448 27 6 0 -0.105400 7.092062 12.834283 28 6 0 0.262496 8.406671 13.146065 29 6 0 0.975751 9.178356 12.222496 30 6 0 1.316686 8.633847 10.993415 31 6 0 -0.094323 8.965035 14.422195 32 1 0 4.195920 5.673596 0.401815 33 1 0 5.998593 8.836195 2.433928 34 1 0 0.841127 6.442049 4.726731 35 1 0 -0.510027 10.399720 4.541211 36 1 0 3.695123 8.382538 6.686652 37 1 0 0.469606 4.725286 9.357310 38 1 0 -0.047607 5.538339 11.374959 39 1 0 -0.657097 6.498835 13.554652 40 1 0 1.257597 10.195550 12.470341 41 1 0 1.868491 9.222158 10.270214 42 1 0 5.320216 8.165824 4.818406 43 1 0 5.591538 6.411180 4.945105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139549 0.000000 3 F 5.943316 5.282080 0.000000 4 O 2.826308 4.925280 4.195808 0.000000 5 H 3.701054 5.049962 4.280770 0.977936 0.000000 6 N 7.612920 7.005496 3.892642 4.855453 4.168502 7 N 5.593547 5.932007 3.868772 2.773203 1.977623 8 N 5.646241 6.164765 2.860042 2.972228 2.558480 9 N 2.566861 5.628191 5.364740 4.193951 5.144246 10 N 9.353952 11.733561 12.328701 11.738330 12.701262 11 C 6.848808 6.458118 4.317250 4.052208 3.211445 12 C 6.916425 6.801419 2.896110 4.281316 3.817229 13 C 4.688287 6.135742 2.740757 2.421652 2.518816 14 C 3.349000 4.910505 2.960585 1.379148 1.911669 15 C 3.677905 3.694894 2.419537 2.480663 2.911814 16 C 3.537876 2.338480 3.598083 2.802445 3.115081 17 C 4.645140 1.341893 3.986076 4.126233 4.326273 18 C 5.578149 2.406738 3.566595 5.044498 5.285700 19 C 5.778882 3.573667 2.345465 4.841786 5.065184 20 C 5.095945 4.063945 1.349292 3.786198 4.021395 21 C 2.868054 4.865973 3.262743 2.399269 3.203496 22 C 1.743663 5.003574 4.684449 2.898241 3.849464 23 C 1.713995 5.962925 7.067572 4.494023 5.398832 24 C 2.543326 6.133168 6.678326 4.928687 5.885631 25 C 3.989334 7.157785 7.739619 6.384856 7.345247 26 C 4.701207 7.992594 9.068506 7.349964 8.294769 27 C 6.077614 9.086028 10.119895 8.684333 9.636414 28 C 6.764859 9.422348 10.018487 9.154023 10.116557 29 C 6.303062 8.735939 8.842084 8.410829 9.366015 30 C 4.986521 7.592916 7.623036 7.025022 7.979302 31 C 8.198424 10.686369 11.282813 10.584784 11.547618 32 H 7.361257 6.702744 5.274306 4.631977 3.698255 33 H 7.418205 7.313725 2.690158 4.967030 4.657763 34 H 2.936356 2.588761 4.475950 2.434716 2.754383 35 H 6.194941 2.678912 4.498643 6.013077 6.304034 36 H 3.745111 5.612087 3.074413 3.328884 4.064843 37 H 2.443466 6.553624 8.098372 5.259972 6.107179 38 H 4.422864 7.964624 9.393450 7.204392 8.114963 39 H 6.775221 9.824342 11.130228 9.478376 10.416744 40 H 7.130893 9.244190 8.997321 9.030877 9.970241 41 H 4.923902 7.214060 6.708897 6.577534 7.506562 42 H 5.270381 6.515864 2.260050 3.356428 3.554594 43 H 4.715535 6.955878 3.797522 2.586100 2.716835 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350372 0.000000 9 N 8.181313 6.613573 6.142156 0.000000 10 N 15.677854 14.227921 13.665992 7.616611 0.000000 11 C 1.355293 1.320823 2.088365 7.810729 15.411374 12 C 1.322317 2.198671 1.340902 7.190152 14.592468 13 C 3.609396 2.432172 1.454959 4.901543 12.346160 14 C 4.488018 2.864528 2.437791 3.775496 11.376200 15 C 4.914442 3.691265 3.263627 3.600310 10.980403 16 C 5.553865 4.179590 4.191748 4.008300 11.117587 17 C 6.119475 5.106721 5.110146 4.809330 11.361105 18 C 6.358474 5.761474 5.465180 5.082152 11.231028 19 C 5.574290 5.236757 4.669573 5.043556 11.456738 20 C 4.685052 4.160973 3.461654 4.531528 11.495327 21 C 5.774444 4.321813 3.753368 2.410109 9.954335 22 C 7.084555 5.388697 5.041616 1.300414 8.874604 23 C 9.194334 7.251625 7.177810 2.308104 7.767830 24 C 9.301104 7.561719 7.250309 1.377925 6.863752 25 C 10.627512 8.973878 8.577410 2.459727 5.388564 26 C 11.808511 10.038838 9.751494 3.744385 4.831428 27 C 13.041857 11.339732 10.985162 4.881883 3.509014 28 C 13.211166 11.681255 11.179185 5.072237 2.595965 29 C 12.177709 10.791401 10.181855 4.223542 3.509218 30 C 10.850308 9.416962 8.840305 2.836812 4.832659 31 C 14.571951 13.089487 12.551204 6.476534 1.158051 32 H 2.151853 2.100866 3.129004 8.563837 16.167756 33 H 2.153214 3.226270 2.128752 7.333235 14.507159 34 H 5.896924 4.200240 4.475849 4.094561 11.194639 35 H 7.396334 6.845234 6.545839 5.496824 10.953885 36 H 6.014767 4.867763 4.026804 2.570878 9.720089 37 H 10.053734 8.028219 8.068586 3.351862 7.735404 38 H 11.853029 9.956597 9.808054 4.102391 5.634198 39 H 13.955065 12.182293 11.894876 5.848327 3.488706 40 H 12.495273 11.265379 10.552904 4.856232 3.489179 41 H 10.070034 8.785532 8.104039 2.460018 5.650613 42 H 3.932108 3.305348 2.070268 4.945731 12.128463 43 H 4.146494 2.796502 2.086465 5.128329 12.451951 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481696 2.537055 0.000000 14 C 4.058400 3.622715 1.516489 0.000000 15 C 4.628697 4.122168 2.682957 1.561348 0.000000 16 C 5.024191 5.056537 3.890630 2.586330 1.481297 17 C 5.714525 5.736319 4.980055 3.819934 2.453979 18 C 6.258301 5.850879 5.294309 4.365694 2.817815 19 C 5.702963 4.905096 4.481224 3.868200 2.423778 20 C 4.781373 3.851000 3.153333 2.666160 1.471651 21 C 5.471203 4.789078 2.596785 1.469617 1.577446 22 C 6.610296 6.175259 3.881237 2.615899 2.671963 23 C 8.507060 8.406086 6.082307 4.783852 4.869795 24 C 8.797189 8.378056 6.037275 4.829514 4.722897 25 C 10.196047 9.647559 7.316229 6.184638 5.964001 26 C 11.282393 10.877367 8.511647 7.334562 7.169077 27 C 12.574009 12.067713 9.713585 8.584926 8.349770 28 C 12.880829 12.162883 9.875517 8.845519 8.506781 29 C 11.952321 11.086708 8.876081 7.929045 7.529567 30 C 10.587409 9.782249 7.545785 6.557544 6.198327 31 C 14.279623 13.501021 11.237068 10.243256 9.869181 32 H 1.080357 3.137542 4.463959 4.873687 5.390914 33 H 3.152845 1.080373 2.872349 4.071635 4.444627 34 H 5.138218 5.499711 4.170999 2.766480 2.224052 35 H 7.320211 6.898227 6.326540 5.359599 3.801155 36 H 5.938958 4.878403 2.758575 2.181297 2.210548 37 H 9.279494 9.328299 7.022090 5.721895 5.844132 38 H 11.212671 10.999944 8.625010 7.392707 7.329339 39 H 13.427770 13.012443 10.638022 9.481850 9.281546 40 H 12.381038 11.361363 9.251279 8.409304 7.941647 41 H 9.910318 8.963259 6.817105 5.928363 5.509030 42 H 4.145180 2.665528 1.087004 2.177681 2.912744 43 H 3.901892 3.166358 1.093298 2.117240 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759558 2.369701 1.346300 0.000000 20 C 2.442330 2.733512 2.358152 1.332939 0.000000 21 C 2.635662 3.735548 4.064925 3.639405 2.650404 22 C 3.088634 4.139967 4.662571 4.592877 3.875160 23 C 4.715983 5.577446 6.323526 6.625975 6.135020 24 C 4.820175 5.568181 6.007240 6.186865 5.769659 25 C 6.076413 6.649725 6.900839 7.104117 6.835758 26 C 7.117997 7.662720 8.027126 8.356018 8.122819 27 C 8.331155 8.774654 9.005349 9.331721 9.188341 28 C 8.636577 8.996749 9.003064 9.223805 9.150731 29 C 7.811564 8.161529 8.023690 8.115110 8.039039 30 C 6.503950 6.954536 6.912547 6.977487 6.801618 31 C 10.003607 10.292581 10.215692 10.439922 10.434737 32 H 5.542322 6.151392 6.820974 6.422971 5.614793 33 H 5.553265 6.154387 6.026877 4.910609 3.901611 34 H 1.082997 2.110182 3.400526 3.842314 3.432882 35 H 3.304312 2.190012 1.088609 2.162513 3.331276 36 H 3.477807 4.391693 4.383892 3.707715 2.727278 37 H 5.540319 6.346045 7.181661 7.589423 7.141475 38 H 7.142980 7.748410 8.297500 8.704499 8.420754 39 H 9.177100 9.612146 9.914486 10.307779 10.174031 40 H 8.327944 8.601703 8.286884 8.284819 8.272166 41 H 5.986851 6.428434 6.241408 6.155645 5.961982 42 H 4.316297 5.255773 5.275265 4.260737 2.959185 43 H 4.669941 5.863851 6.283108 5.524526 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477842 0.000000 23 C 3.889579 2.424072 0.000000 24 C 3.614009 2.217088 1.368282 0.000000 25 C 4.865794 3.587831 2.540363 1.475309 0.000000 26 C 6.102577 4.724578 3.019854 2.507617 1.401478 27 C 7.286680 5.975991 4.404504 3.778793 2.422221 28 C 7.450114 6.306028 5.208854 4.267803 2.792599 29 C 6.486135 5.516874 4.957499 3.765374 2.422496 30 C 5.124159 4.130344 3.776464 2.486067 1.400825 31 C 8.830689 7.726522 6.622710 5.705707 4.230513 32 H 6.296548 7.324848 9.051780 9.462716 10.891184 33 H 5.004217 6.456245 8.791092 8.601102 9.774730 34 H 2.957819 3.053349 4.256148 4.662702 6.007055 35 H 4.884540 5.290059 6.706027 6.303051 7.011825 36 H 1.085515 2.132781 4.487764 3.915217 4.949021 37 H 4.931282 3.482704 1.080099 2.213589 2.947502 38 H 6.302162 4.846375 2.716963 2.736112 2.163107 39 H 8.232906 6.871317 5.064989 4.654487 3.406366 40 H 6.945983 6.153616 5.901474 4.635258 3.406822 41 H 4.464759 3.730822 4.045256 2.677186 2.147296 42 H 2.751388 4.143454 6.476916 6.202031 7.348186 43 H 3.088178 4.117974 6.093903 6.143245 7.421878 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407660 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912186 13.231767 13.614604 12.742893 11.368160 33 H 11.064255 12.184749 12.158831 11.007365 9.758382 34 H 6.903827 8.188458 8.664857 7.980727 6.655935 35 H 8.074374 8.937526 8.866372 7.918422 6.934416 36 H 6.279573 7.341844 7.314884 6.218833 4.926289 37 H 2.908171 4.245186 5.286791 5.319333 4.321022 38 H 1.084412 2.132375 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150284 41 H 3.394394 3.874017 3.393341 2.147163 1.083337 42 H 8.626615 9.738817 9.746202 8.644082 7.374146 43 H 8.542989 9.754888 9.981804 9.051142 7.732830 31 32 33 34 35 31 C 0.000000 32 H 15.027003 0.000000 33 H 13.448374 4.169070 0.000000 34 H 10.061936 5.527210 6.130932 0.000000 35 H 9.993246 7.849636 7.017648 4.186072 0.000000 36 H 8.633529 6.862094 4.857719 3.968890 5.133734 37 H 6.629220 9.746055 9.767420 4.952532 7.506910 38 H 4.585856 11.765870 11.286027 6.767974 8.399224 39 H 2.674227 14.043857 13.169357 8.954334 9.822456 40 H 2.674245 13.218590 11.182776 8.615435 8.126332 41 H 4.599750 10.742184 8.866458 6.286071 6.313911 42 H 11.053902 5.194373 2.568137 4.800213 6.249709 43 H 11.343122 4.809705 3.514598 4.755527 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559844 0.000000 38 H 6.639105 2.235950 0.000000 39 H 8.346232 4.693892 2.458678 0.000000 40 H 6.532963 6.343160 4.959136 4.302032 0.000000 41 H 4.108949 4.797096 4.296791 4.958086 2.482185 42 H 2.485606 7.481134 8.871616 10.715835 8.898133 43 H 3.242781 6.967351 8.596791 10.638488 9.472786 41 42 43 41 H 0.000000 42 H 6.538536 0.000000 43 H 7.079510 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276357 0.0637318 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3634332576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000083 0.000022 -0.000022 Rot= 1.000000 -0.000001 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1161 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 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 -0.000000333 -0.000000082 -0.000000970 2 9 0.000000632 0.000002387 0.000000000 3 9 0.000001128 0.000001230 0.000000892 4 8 -0.000000338 0.000000824 -0.000000432 5 1 -0.000000168 0.000001148 -0.000001389 6 7 0.000000026 0.000002067 0.000000846 7 7 -0.000000121 0.000001690 -0.000000858 8 7 0.000000336 0.000001411 0.000000605 9 7 -0.000000017 -0.000000981 -0.000000439 10 7 -0.000000239 -0.000003635 0.000000724 11 6 0.000000331 0.000002252 -0.000001064 12 6 0.000000500 0.000001814 -0.000000347 13 6 0.000000389 0.000000556 -0.000000139 14 6 -0.000000397 0.000000389 -0.000000127 15 6 0.000000348 0.000000960 0.000000618 16 6 0.000000237 0.000001154 -0.000000183 17 6 -0.000000128 0.000001377 0.000000128 18 6 0.000000831 0.000002146 0.000000989 19 6 0.000000331 0.000000732 0.000001430 20 6 0.000000007 0.000001370 0.000000715 21 6 0.000000220 0.000000355 -0.000000443 22 6 -0.000000332 0.000000000 -0.000000109 23 6 -0.000000515 -0.000000799 -0.000000993 24 6 -0.000000436 -0.000001152 -0.000000293 25 6 -0.000000229 -0.000001946 -0.000000476 26 6 -0.000000720 -0.000001678 -0.000000011 27 6 -0.000000448 -0.000003233 -0.000001083 28 6 -0.000000271 -0.000001979 0.000000718 29 6 0.000000197 -0.000002538 0.000000217 30 6 0.000000019 -0.000000996 0.000000793 31 6 -0.000000171 -0.000003071 0.000000362 32 1 -0.000000016 0.000002670 -0.000000734 33 1 0.000000548 0.000001341 0.000000823 34 1 -0.000000094 0.000001328 -0.000000538 35 1 0.000000623 0.000001550 0.000001116 36 1 0.000000232 -0.000000304 0.000000588 37 1 -0.000000590 -0.000000990 -0.000001620 38 1 -0.000000759 -0.000001543 -0.000001032 39 1 -0.000000678 -0.000002635 -0.000000570 40 1 0.000000106 -0.000002340 0.000001206 41 1 -0.000000045 -0.000001616 0.000000900 42 1 0.000000262 0.000000421 0.000000469 43 1 -0.000000257 0.000000346 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 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 0.000000629 RMS 0.000000172 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 40 115 126 DE= 1.23D-10 DEPred=-5.38D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00171 0.00213 0.00275 0.00670 Eigenvalues --- 0.01018 0.01214 0.01519 0.01580 0.01701 Eigenvalues --- 0.01815 0.01893 0.01931 0.02012 0.02076 Eigenvalues --- 0.02101 0.02125 0.02148 0.02171 0.02186 Eigenvalues --- 0.02207 0.02222 0.02231 0.02325 0.02391 Eigenvalues --- 0.02459 0.02518 0.02573 0.02659 0.02848 Eigenvalues --- 0.03214 0.03393 0.04246 0.05292 0.05439 Eigenvalues --- 0.05728 0.05881 0.06679 0.06744 0.07430 Eigenvalues --- 0.07814 0.08396 0.09184 0.09981 0.12195 Eigenvalues --- 0.13225 0.14573 0.15454 0.15773 0.15823 Eigenvalues --- 0.15999 0.16005 0.16021 0.16085 0.16245 Eigenvalues --- 0.16878 0.17253 0.17974 0.19543 0.20410 Eigenvalues --- 0.21787 0.22227 0.22696 0.22885 0.23669 Eigenvalues --- 0.23934 0.24108 0.24452 0.24892 0.24930 Eigenvalues --- 0.25242 0.25887 0.26692 0.28215 0.28668 Eigenvalues --- 0.29512 0.29929 0.31324 0.32130 0.32757 Eigenvalues --- 0.33101 0.33648 0.34418 0.34601 0.35012 Eigenvalues --- 0.35077 0.35270 0.35348 0.35400 0.35440 Eigenvalues --- 0.35459 0.35583 0.35688 0.35969 0.36072 Eigenvalues --- 0.36167 0.37424 0.38733 0.40115 0.42370 Eigenvalues --- 0.42652 0.43176 0.45782 0.45905 0.46389 Eigenvalues --- 0.46993 0.47841 0.48506 0.49362 0.50841 Eigenvalues --- 0.51535 0.52398 0.52494 0.53211 0.54427 Eigenvalues --- 0.55627 0.57014 0.57655 0.58914 0.61181 Eigenvalues --- 0.64771 0.68756 1.29797 Eigenvalue 1 is 4.49D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50831 0.50665 0.48021 0.47855 0.06175 D90 D92 D4 D99 D84 1 0.06075 0.05910 -0.05116 -0.04565 0.03479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.79761205D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11580 0.88420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74947 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45743 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79479 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99854 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07657 -0.00000 -0.00001 0.00000 -0.00001 2.07656 A30 2.10665 0.00000 0.00001 -0.00000 0.00001 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15237 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00002 0.00000 -0.00001 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00001 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13810 0.00000 -0.00001 0.00000 -0.00001 3.13809 D3 -0.00851 0.00000 0.00001 -0.00000 0.00001 -0.00850 D4 3.13788 -0.00000 -0.00001 0.00001 -0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98108 0.00000 0.00001 -0.00000 0.00001 -2.98107 D22 1.22518 -0.00000 0.00001 -0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 -0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00001 -0.00000 0.00001 -0.00039 D29 -3.13971 0.00000 0.00002 -0.00001 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00001 1.20838 D31 -1.29079 0.00000 -0.00001 0.00000 -0.00001 -1.29080 D32 -2.59488 0.00000 -0.00001 0.00000 -0.00001 -2.59489 D33 -2.96568 -0.00000 -0.00001 0.00000 -0.00001 -2.96569 D34 0.81833 0.00000 -0.00001 0.00000 -0.00001 0.81832 D35 -0.48576 0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00000 -0.00001 2.92052 D38 1.61643 0.00000 -0.00001 0.00000 -0.00001 1.61642 D39 -0.03986 -0.00000 0.00002 -0.00000 0.00001 -0.03985 D40 -2.55997 -0.00000 0.00001 -0.00000 0.00001 -2.55996 D41 2.45051 -0.00000 0.00002 -0.00000 0.00001 2.45052 D42 -0.06959 -0.00000 0.00001 -0.00000 0.00001 -0.06958 D43 0.07451 -0.00000 -0.00002 0.00000 -0.00002 0.07449 D44 2.66976 0.00000 -0.00001 0.00000 -0.00001 2.66976 D45 -2.39750 -0.00000 -0.00002 0.00001 -0.00002 -2.39752 D46 0.19775 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 0.00001 -0.00001 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 0.00001 -0.00001 2.30129 D52 -0.82525 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05976 -0.00000 0.00002 -0.00001 0.00001 0.05977 D54 3.06510 -0.00000 0.00001 -0.00001 0.00001 3.06511 D55 -2.48637 -0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51897 0.00000 0.00001 -0.00000 0.00000 0.51898 D57 1.22667 0.00000 0.00002 -0.00001 0.00002 1.22668 D58 -2.05117 0.00000 0.00002 -0.00001 0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55909 0.00000 0.00001 -0.00000 0.00001 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00001 0.00000 -0.00001 -0.02304 D66 2.91615 -0.00000 -0.00001 0.00000 -0.00001 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 -0.00000 -0.25173 D75 -0.11266 0.00000 0.00014 -0.00003 0.00011 -0.11255 D76 3.01596 0.00000 0.00014 -0.00003 0.00011 3.01607 D77 1.20727 0.00000 0.00013 -0.00003 0.00010 1.20738 D78 -1.94729 0.00000 0.00013 -0.00003 0.00010 -1.94719 D79 -2.72977 0.00000 0.00012 -0.00003 0.00010 -2.72967 D80 0.39886 0.00000 0.00012 -0.00002 0.00009 0.39895 D81 0.00698 -0.00000 -0.00001 0.00000 -0.00001 0.00697 D82 -3.13708 -0.00000 -0.00002 0.00001 -0.00002 -3.13710 D83 -3.13994 -0.00000 0.00001 -0.00001 0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D85 -3.11806 -0.00000 0.00005 -0.00004 0.00001 -3.11805 D86 0.02452 -0.00000 0.00006 -0.00004 0.00002 0.02454 D87 0.02610 -0.00000 0.00006 -0.00004 0.00002 0.02612 D88 -3.11450 0.00000 0.00007 -0.00005 0.00003 -3.11447 D89 -3.13902 0.00000 0.00001 -0.00001 0.00000 -3.13902 D90 0.00427 0.00000 0.00001 -0.00001 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 -0.00001 -0.00000 -3.13831 D93 3.13946 -0.00000 -0.00001 0.00001 -0.00001 3.13946 D94 -0.00162 -0.00000 -0.00001 0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.552207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662815 5.297866 7.303281 2 9 0 -1.115642 7.886358 3.839805 3 9 0 3.871883 9.625131 3.880109 4 8 0 3.127785 5.625984 4.908671 5 1 0 3.270920 5.387741 3.971061 6 7 0 5.252049 7.466601 0.949500 7 7 0 4.356811 6.058988 2.460685 8 7 0 4.951658 7.099774 3.082319 9 7 0 2.052669 7.546145 8.478880 10 7 0 -0.381732 9.414891 15.449838 11 6 0 4.559852 6.325035 1.182966 12 6 0 5.477030 7.928116 2.168068 13 6 0 4.940467 7.187599 4.534582 14 6 0 3.542860 6.931897 5.064727 15 6 0 2.414137 8.001717 4.925898 16 6 0 1.062394 7.494050 4.595280 17 6 0 0.109801 8.335897 4.151060 18 6 0 0.327143 9.769139 4.247104 19 6 0 1.611775 10.168318 4.193270 20 6 0 2.643310 9.340763 4.360040 21 6 0 3.073859 7.582664 6.296114 22 6 0 2.299727 6.919819 7.366337 23 6 0 1.022759 5.519443 8.877769 24 6 0 1.327051 6.766046 9.352725 25 6 0 0.954267 7.320380 10.668127 26 6 0 0.241115 6.558319 11.603445 27 6 0 -0.105419 7.092063 12.834251 28 6 0 0.262381 8.406711 13.145988 29 6 0 0.975605 9.178405 12.222404 30 6 0 1.316604 8.633870 10.993352 31 6 0 -0.094505 8.965102 14.422087 32 1 0 4.195758 5.673645 0.401751 33 1 0 5.998591 8.836155 2.433860 34 1 0 0.841135 6.442089 4.726830 35 1 0 -0.509934 10.399796 4.541455 36 1 0 3.695250 8.382467 6.686667 37 1 0 0.469776 4.725203 9.357359 38 1 0 -0.047491 5.538287 11.374991 39 1 0 -0.657093 6.498829 13.554632 40 1 0 1.257376 10.195629 12.470213 41 1 0 1.868384 9.222190 10.270139 42 1 0 5.320266 8.165764 4.818349 43 1 0 5.591556 6.411112 4.945009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943341 5.282079 0.000000 4 O 2.826298 4.925286 4.195806 0.000000 5 H 3.701051 5.049975 4.280760 0.977937 0.000000 6 N 7.612920 7.005537 3.892631 4.855451 4.168496 7 N 5.593537 5.932031 3.868758 2.773198 1.977616 8 N 5.646227 6.164789 2.860036 2.972227 2.558476 9 N 2.566861 5.628051 5.364739 4.193958 5.144247 10 N 9.353954 11.733196 12.328669 11.738345 12.701266 11 C 6.848807 6.458155 4.317234 4.052205 3.211438 12 C 6.916420 6.801454 2.896108 4.281316 3.817226 13 C 4.688260 6.135751 2.740760 2.421652 2.518816 14 C 3.348992 4.910507 2.960589 1.379148 1.911669 15 C 3.677941 3.694895 2.419539 2.480665 2.911815 16 C 3.537937 2.338481 3.598083 2.802449 3.115088 17 C 4.645211 1.341892 3.986076 4.126237 4.326281 18 C 5.578218 2.406737 3.566596 5.044501 5.285705 19 C 5.778933 3.573665 2.345466 4.841785 5.065181 20 C 5.095984 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865964 3.262758 2.399271 3.203497 22 C 1.743664 5.003536 4.684460 2.898243 3.849465 23 C 1.713995 5.962895 7.067587 4.494021 5.398829 24 C 2.543326 6.133036 6.678328 4.928692 5.885632 25 C 3.989335 7.157572 7.739610 6.384865 7.345249 26 C 4.701210 7.992407 9.068502 7.349973 8.294773 27 C 6.077616 9.085786 10.119883 8.684343 9.636417 28 C 6.764862 9.422035 10.018462 9.154036 10.116560 29 C 6.303063 8.735597 8.842051 8.410842 9.366017 30 C 4.986522 7.592616 7.623010 7.025034 7.979304 31 C 8.198426 10.686023 11.282782 10.584798 11.547621 32 H 7.361259 6.702782 5.274287 4.631972 3.698248 33 H 7.418201 7.313761 2.690168 4.967033 4.657761 34 H 2.936410 2.588765 4.475950 2.434720 2.754396 35 H 6.195015 2.678911 4.498645 6.013080 6.304039 36 H 3.745099 5.612079 3.074440 3.328886 4.064844 37 H 2.443465 6.553614 8.098388 5.259966 6.107174 38 H 4.422869 7.964509 9.393457 7.204399 8.114968 39 H 6.775225 9.824121 11.130219 9.478386 10.416748 40 H 7.130893 9.243802 8.997278 9.030892 9.970243 41 H 4.923903 7.213740 6.708864 6.577547 7.506564 42 H 5.270358 6.515868 2.260058 3.356428 3.554593 43 H 4.715482 6.955885 3.797526 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142170 0.000000 10 N 15.677855 14.227929 13.666029 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592499 13 C 3.609396 2.432173 1.454960 4.901573 12.346232 14 C 4.488021 2.864528 2.437793 3.775501 11.376213 15 C 4.914452 3.691267 3.263632 3.600262 10.980313 16 C 5.553888 4.179602 4.191763 4.008205 11.117399 17 C 6.119508 5.106738 5.110165 4.809207 11.360819 18 C 6.358504 5.761487 5.465196 5.082034 11.230728 19 C 5.574309 5.236761 4.669582 5.043474 11.456528 20 C 4.685060 4.160971 3.461658 4.531485 11.495216 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250320 1.377926 6.863753 25 C 10.627513 8.973880 8.577429 2.459728 5.388564 26 C 11.808513 10.038841 9.751511 3.744386 4.831427 27 C 13.041858 11.339736 10.985184 4.881884 3.509013 28 C 13.211166 11.681261 11.179215 5.072238 2.595965 29 C 12.177709 10.791407 10.181888 4.223542 3.509220 30 C 10.850309 9.416967 8.840335 2.836813 4.832660 31 C 14.571951 13.089493 12.551237 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167723 33 H 2.153213 3.226270 2.128752 7.333260 14.507210 34 H 5.896950 4.200257 4.475865 4.094463 11.194456 35 H 7.396365 6.845248 6.545854 5.496688 10.953507 36 H 6.014775 4.867765 4.026809 2.570901 9.720126 37 H 10.053730 8.028208 8.068580 3.351863 7.735408 38 H 11.853033 9.956598 9.808065 4.102392 5.634196 39 H 13.955067 12.182296 11.894897 5.848328 3.488703 40 H 12.495272 11.265387 10.552942 4.856233 3.489182 41 H 10.070035 8.785538 8.104072 2.460020 5.650614 42 H 3.932109 3.305349 2.070268 4.945766 12.128547 43 H 4.146494 2.796507 2.086466 5.128379 12.452080 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628703 4.122179 2.682957 1.561347 0.000000 16 C 5.024211 5.056559 3.890635 2.586331 1.481297 17 C 5.714552 5.736349 4.980061 3.819935 2.453980 18 C 6.258324 5.850905 5.294312 4.365694 2.817815 19 C 5.702974 4.905115 4.481224 3.868197 2.423775 20 C 4.781376 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671953 23 C 8.507055 8.406088 6.082306 4.783850 4.869795 24 C 8.797184 8.378069 6.037299 4.829518 4.722863 25 C 10.196041 9.647577 7.316269 6.184645 5.963945 26 C 11.282388 10.877384 8.511681 7.334569 7.169035 27 C 12.574002 12.067733 9.713629 8.584934 8.349712 28 C 12.880820 12.162909 9.875578 8.845530 8.506701 29 C 11.952311 11.086736 8.876150 7.929056 7.529473 30 C 10.587401 9.782274 7.545846 6.557555 6.198241 31 C 14.279612 13.501049 11.237135 10.243268 9.869093 32 H 1.080357 3.137543 4.463961 4.873687 5.390918 33 H 3.152845 1.080373 2.872351 4.071643 4.444643 34 H 5.138243 5.499734 4.171003 2.766479 2.224052 35 H 7.320236 6.898254 6.326541 5.359598 3.801154 36 H 5.938964 4.878413 2.758576 2.181299 2.210549 37 H 9.279487 9.328298 7.022083 5.721890 5.844137 38 H 11.212669 10.999957 8.625030 7.392713 7.329318 39 H 13.427764 13.012462 10.638063 9.481858 9.281497 40 H 12.381025 11.361395 9.251359 8.409317 7.941539 41 H 9.910309 8.963287 6.817174 5.928375 5.508931 42 H 4.145181 2.665529 1.087004 2.177682 2.912742 43 H 3.901896 3.166358 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735540 4.064918 3.639402 2.650408 22 C 3.088606 4.139935 4.662545 4.592861 3.875156 23 C 4.715967 5.577426 6.323515 6.625972 6.135025 24 C 4.820094 5.568074 6.007141 6.186800 5.769628 25 C 6.076292 6.649553 6.900670 7.104002 6.835698 26 C 7.117897 7.662576 8.026986 8.355925 8.122773 27 C 8.331027 8.774466 9.005162 9.331594 9.188275 28 C 8.636410 8.996501 9.002807 9.223626 9.150637 29 C 7.811376 8.161251 8.023395 8.114901 8.038927 30 C 6.503778 6.954288 6.912288 6.977304 6.801520 31 C 10.003426 10.292309 10.215407 10.439723 10.434631 32 H 5.542340 6.151419 6.820996 6.422980 5.614794 33 H 5.553289 6.154420 6.026909 4.910635 3.901629 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391687 4.383887 3.707716 2.727288 37 H 5.540316 6.346042 7.181667 7.589432 7.141487 38 H 7.142921 7.748325 8.297423 8.704450 8.420734 39 H 9.176986 9.611977 9.914319 10.307667 10.173975 40 H 8.327731 8.601385 8.286540 8.284571 8.272032 41 H 5.986661 6.428161 6.241116 6.155432 5.961865 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124161 4.130344 3.776465 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324844 9.051772 9.462704 10.891166 33 H 5.004228 6.456258 8.791100 8.601124 9.774760 34 H 2.957807 3.053312 4.256119 4.662613 6.006930 35 H 4.884530 5.290028 6.706013 6.302934 7.011619 36 H 1.085515 2.132785 4.487765 3.915233 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143461 6.476918 6.202059 7.348233 43 H 3.088173 4.117979 6.093897 6.143284 7.421948 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912170 13.231746 13.614576 12.742863 11.368134 33 H 11.064283 12.184783 12.158874 11.007411 9.758423 34 H 6.903721 8.188327 8.664693 7.980547 6.655769 35 H 8.074202 8.937293 8.866051 7.918055 6.934098 36 H 6.279591 7.341867 7.314917 6.218871 4.926327 37 H 2.908178 4.245192 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626655 9.738869 9.746272 8.644162 7.374218 43 H 8.543047 9.754966 9.981913 9.051264 7.732938 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061760 5.527234 6.130956 0.000000 35 H 9.992889 7.849662 7.017679 4.186072 0.000000 36 H 8.633564 6.862099 4.857734 3.968879 5.133725 37 H 6.629225 9.746046 9.767423 4.952515 7.506915 38 H 4.585855 11.765861 11.286047 6.767906 8.399128 39 H 2.674226 14.043838 13.169388 8.954216 9.822249 40 H 2.674246 13.218555 11.182829 8.615236 8.125902 41 H 4.599749 10.742157 8.866505 6.285895 6.313555 42 H 11.053979 5.194374 2.568139 4.800214 6.249704 43 H 11.343243 4.809710 3.514596 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639115 2.235958 0.000000 39 H 8.346252 4.693898 2.458677 0.000000 40 H 6.533008 6.343164 4.959136 4.302032 0.000000 41 H 4.108996 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871640 10.715882 8.898227 43 H 3.242775 6.967334 8.596822 10.638558 9.472929 41 42 43 41 H 0.000000 42 H 6.538619 0.000000 43 H 7.079631 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276401 0.0637325 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662337443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000076 -0.000029 0.000024 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000442 -0.000000087 -0.000001104 2 9 0.000000261 0.000002081 -0.000000031 3 9 0.000000487 0.000001085 0.000001085 4 8 -0.000000270 0.000000834 -0.000000886 5 1 -0.000000208 0.000001174 -0.000000947 6 7 0.000000329 0.000002213 0.000000042 7 7 0.000000015 0.000001756 -0.000000554 8 7 0.000000082 0.000001209 -0.000000085 9 7 -0.000000057 -0.000000717 -0.000000042 10 7 -0.000000197 -0.000003563 0.000000704 11 6 0.000000136 0.000002299 -0.000000418 12 6 0.000000382 0.000001588 0.000000419 13 6 0.000000082 0.000000633 -0.000000017 14 6 -0.000000007 0.000000437 -0.000000238 15 6 0.000000307 0.000001096 0.000000252 16 6 0.000000099 0.000001278 -0.000000128 17 6 0.000000297 0.000001776 0.000000182 18 6 0.000000517 0.000001570 0.000000931 19 6 0.000000676 0.000001372 0.000001212 20 6 0.000000566 0.000001096 0.000000813 21 6 0.000000006 0.000000078 0.000000095 22 6 -0.000000157 -0.000000198 -0.000000330 23 6 -0.000000533 -0.000000720 -0.000001040 24 6 -0.000000328 -0.000001020 -0.000000446 25 6 -0.000000279 -0.000001541 -0.000000217 26 6 -0.000000485 -0.000001898 -0.000000586 27 6 -0.000000492 -0.000002428 -0.000000398 28 6 -0.000000230 -0.000002583 0.000000247 29 6 -0.000000021 -0.000002267 0.000000659 30 6 -0.000000044 -0.000001766 0.000000435 31 6 -0.000000229 -0.000003118 0.000000551 32 1 0.000000045 0.000002702 -0.000000777 33 1 0.000000527 0.000001432 0.000000842 34 1 -0.000000084 0.000001254 -0.000000626 35 1 0.000000702 0.000001620 0.000001153 36 1 0.000000161 -0.000000203 0.000000462 37 1 -0.000000693 -0.000000840 -0.000001464 38 1 -0.000000680 -0.000001697 -0.000001117 39 1 -0.000000641 -0.000002614 -0.000000707 40 1 0.000000152 -0.000002466 0.000001175 41 1 0.000000106 -0.000001540 0.000000769 42 1 0.000000242 0.000000389 0.000000472 43 1 -0.000000099 0.000000293 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 127 DE= -1.38D-10 DEPred=-1.55D-10 R= 8.91D-01 Trust test= 8.91D-01 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00126 0.00181 0.00262 0.00729 Eigenvalues --- 0.01012 0.01195 0.01516 0.01580 0.01675 Eigenvalues --- 0.01814 0.01876 0.01931 0.02008 0.02071 Eigenvalues --- 0.02101 0.02125 0.02147 0.02168 0.02186 Eigenvalues --- 0.02199 0.02208 0.02225 0.02328 0.02382 Eigenvalues --- 0.02456 0.02518 0.02572 0.02645 0.02839 Eigenvalues --- 0.03230 0.03374 0.04321 0.05283 0.05426 Eigenvalues --- 0.05724 0.05876 0.06697 0.06737 0.07418 Eigenvalues --- 0.07773 0.08311 0.09166 0.09854 0.12157 Eigenvalues --- 0.13221 0.14500 0.15365 0.15723 0.15832 Eigenvalues --- 0.15998 0.16005 0.16020 0.16087 0.16218 Eigenvalues --- 0.16897 0.17211 0.17973 0.19755 0.20381 Eigenvalues --- 0.21621 0.22192 0.22723 0.22864 0.23599 Eigenvalues --- 0.23970 0.24114 0.24456 0.24908 0.24925 Eigenvalues --- 0.25265 0.25867 0.26792 0.28136 0.28666 Eigenvalues --- 0.29644 0.29871 0.31163 0.32146 0.32669 Eigenvalues --- 0.32966 0.33627 0.34348 0.34566 0.35008 Eigenvalues --- 0.35067 0.35269 0.35342 0.35398 0.35432 Eigenvalues --- 0.35456 0.35571 0.35685 0.35960 0.36071 Eigenvalues --- 0.36156 0.37511 0.38665 0.39997 0.42358 Eigenvalues --- 0.42589 0.43130 0.45765 0.45899 0.46323 Eigenvalues --- 0.46986 0.47835 0.48569 0.49298 0.50481 Eigenvalues --- 0.51336 0.51823 0.52453 0.53175 0.54352 Eigenvalues --- 0.55582 0.56941 0.57433 0.58778 0.61027 Eigenvalues --- 0.64746 0.68569 1.29797 Eigenvalue 1 is 5.33D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50929 0.50602 0.47960 0.47633 0.06126 D90 D92 D4 D99 D84 1 0.06102 0.05777 -0.05092 -0.04442 0.03277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.27943512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60126 0.39874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010526 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 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96328 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03164 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00001 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00001 0.00001 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00001 -0.00000 2.08575 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00001 -0.00002 -0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00001 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25194 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09337 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00001 0.00001 -0.00850 D4 3.13788 -0.00000 0.00000 0.00001 0.00002 3.13789 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00000 -0.89812 D6 1.64378 0.00000 0.00000 -0.00001 -0.00000 1.64377 D7 2.86326 -0.00000 0.00000 -0.00001 -0.00000 2.86325 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 -0.00000 0.00001 0.00001 -3.13680 D19 0.00037 -0.00000 -0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 -0.00000 0.00001 0.00000 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00001 0.00000 -2.98106 D22 1.22519 0.00000 -0.00000 0.00001 0.00000 1.22519 D23 2.30569 0.00000 -0.00000 -0.00000 -0.00001 2.30568 D24 0.15227 0.00000 -0.00000 -0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00038 D29 -3.13970 0.00000 -0.00001 0.00001 0.00001 -3.13969 D30 1.20838 0.00000 0.00000 -0.00001 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00001 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00001 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00001 -0.00000 -0.86350 D37 2.92052 0.00000 0.00000 -0.00001 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00001 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 0.00000 -0.00000 0.00001 0.00000 -2.55995 D41 2.45052 0.00000 -0.00001 0.00001 0.00001 2.45053 D42 -0.06958 0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07449 -0.00000 0.00001 -0.00002 -0.00001 0.07448 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00001 -0.00002 -0.00001 -2.39754 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00001 -0.00001 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 0.00000 -0.00001 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87683 D51 2.30129 0.00000 0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05977 -0.00000 -0.00000 0.00002 0.00001 0.05978 D54 3.06511 -0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 -0.00000 0.00001 0.00000 0.51898 D57 1.22668 0.00000 -0.00001 0.00002 0.00001 1.22670 D58 -2.05116 0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00001 0.00001 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00001 0.00000 -0.02989 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00001 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00001 -0.00001 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11255 0.00000 -0.00004 0.00013 0.00008 -0.11246 D76 3.01607 0.00000 -0.00004 0.00013 0.00008 3.01615 D77 1.20738 0.00000 -0.00004 0.00012 0.00008 1.20745 D78 -1.94719 0.00000 -0.00004 0.00012 0.00008 -1.94711 D79 -2.72967 -0.00000 -0.00004 0.00011 0.00007 -2.72959 D80 0.39895 0.00000 -0.00004 0.00011 0.00007 0.39902 D81 0.00697 -0.00000 0.00000 -0.00001 -0.00001 0.00697 D82 -3.13710 -0.00000 0.00001 -0.00001 -0.00001 -3.13710 D83 -3.13994 0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D84 -0.00083 -0.00000 0.00000 -0.00002 -0.00002 -0.00084 D85 -3.11805 -0.00000 -0.00001 -0.00015 -0.00015 -3.11821 D86 0.02454 -0.00000 -0.00001 -0.00014 -0.00015 0.02439 D87 0.02612 -0.00000 -0.00001 -0.00015 -0.00016 0.02597 D88 -3.11447 0.00000 -0.00001 -0.00014 -0.00015 -3.11462 D89 -3.13902 0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 -0.00000 -0.00001 -0.00002 0.00426 D91 0.00158 0.00000 0.00000 -0.00001 -0.00001 0.00157 D92 -3.13831 -0.00000 0.00000 -0.00002 -0.00002 -3.13833 D93 3.13946 -0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00001 0.00001 -0.00115 D96 3.14095 -0.00000 -0.00000 0.00001 0.00001 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00001 0.00000 -0.00085 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00002 0.00002 3.13908 D100 -0.00166 0.00000 -0.00000 0.00001 0.00001 -0.00165 D101 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00001 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.228510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662999 5.297797 7.303341 2 9 0 -1.115653 7.886347 3.839974 3 9 0 3.871868 9.625128 3.880093 4 8 0 3.127827 5.625976 4.908663 5 1 0 3.270932 5.387744 3.971045 6 7 0 5.251950 7.466633 0.949442 7 7 0 4.356772 6.059003 2.460646 8 7 0 4.951637 7.099786 3.082268 9 7 0 2.052712 7.546130 8.478880 10 7 0 -0.381906 9.414960 15.449740 11 6 0 4.559767 6.325061 1.182921 12 6 0 5.476973 7.928139 2.168005 13 6 0 4.940490 7.187602 4.534533 14 6 0 3.542900 6.931890 5.064719 15 6 0 2.414168 8.001705 4.925934 16 6 0 1.062414 7.494036 4.595362 17 6 0 0.109800 8.335885 4.151186 18 6 0 0.327143 9.769126 4.247236 19 6 0 1.611771 10.168306 4.193356 20 6 0 2.643316 9.340755 4.360077 21 6 0 3.073932 7.582643 6.296126 22 6 0 2.299821 6.919787 7.366358 23 6 0 1.022910 5.519383 8.877814 24 6 0 1.327121 6.766018 9.352736 25 6 0 0.954282 7.320375 10.668114 26 6 0 0.240996 6.558367 11.603373 27 6 0 -0.105584 7.092131 12.834157 28 6 0 0.262299 8.406747 13.145931 29 6 0 0.975652 9.178390 12.222402 30 6 0 1.316698 8.633835 10.993373 31 6 0 -0.094637 8.965158 14.422006 32 1 0 4.195648 5.673676 0.401714 33 1 0 5.998540 8.836177 2.433786 34 1 0 0.841163 6.442073 4.726915 35 1 0 -0.509925 10.399778 4.541626 36 1 0 3.695330 8.382444 6.686671 37 1 0 0.469978 4.725118 9.357422 38 1 0 -0.047690 5.538365 11.374886 39 1 0 -0.657363 6.498938 13.554492 40 1 0 1.257484 10.195590 12.470238 41 1 0 1.868576 9.222116 10.270204 42 1 0 5.320294 8.165766 4.818295 43 1 0 5.591593 6.411114 4.944936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139689 0.000000 3 F 5.943359 5.282077 0.000000 4 O 2.826288 4.925291 4.195804 0.000000 5 H 3.701045 5.049982 4.280750 0.977938 0.000000 6 N 7.612913 7.005548 3.892614 4.855445 4.168488 7 N 5.593527 5.932046 3.868748 2.773195 1.977611 8 N 5.646216 6.164804 2.860031 2.972225 2.558473 9 N 2.566860 5.627942 5.364737 4.193961 5.144246 10 N 9.353956 11.732932 12.328645 11.738353 12.701265 11 C 6.848801 6.458168 4.317219 4.052200 3.211431 12 C 6.916413 6.801466 2.896097 4.281314 3.817221 13 C 4.688241 6.135758 2.740762 2.421652 2.518816 14 C 3.348987 4.910510 2.960589 1.379149 1.911669 15 C 3.677966 3.694895 2.419541 2.480665 2.911812 16 C 3.537982 2.338481 3.598082 2.802452 3.115090 17 C 4.645265 1.341892 3.986075 4.126241 4.326284 18 C 5.578268 2.406737 3.566596 5.044503 5.285706 19 C 5.778970 3.573662 2.345467 4.841782 5.065176 20 C 5.096012 4.063947 1.349293 3.786197 4.021386 21 C 2.868055 4.865957 3.262768 2.399272 3.203497 22 C 1.743664 5.003507 4.684469 2.898242 3.849463 23 C 1.713995 5.962868 7.067596 4.494018 5.398825 24 C 2.543326 6.132930 6.678328 4.928694 5.885630 25 C 3.989336 7.157405 7.739601 6.384870 7.345248 26 C 4.701213 7.992145 9.068478 7.349985 8.294776 27 C 6.077619 9.085502 10.119855 8.684355 9.636418 28 C 6.764864 9.421804 10.018442 9.154044 10.116560 29 C 6.303064 8.735447 8.842045 8.410843 9.366014 30 C 4.986523 7.592508 7.623012 7.025034 7.979301 31 C 8.198428 10.685771 11.282759 10.584806 11.547621 32 H 7.361254 6.702795 5.274270 4.631966 3.698240 33 H 7.418195 7.313774 2.690164 4.967032 4.657758 34 H 2.936452 2.588768 4.475949 2.434724 2.754402 35 H 6.195069 2.678910 4.498646 6.013081 6.304041 36 H 3.745090 5.612072 3.074460 3.328887 4.064846 37 H 2.443463 6.553611 8.098400 5.259958 6.107166 38 H 4.422873 7.964198 9.393428 7.204417 8.114974 39 H 6.775228 9.823787 11.130184 9.478401 10.416752 40 H 7.130894 9.243692 8.997279 9.030890 9.970238 41 H 4.923903 7.213720 6.708883 6.577542 7.506559 42 H 5.270342 6.515873 2.260065 3.356429 3.554593 43 H 4.715442 6.955890 3.797529 2.586098 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181312 6.613576 6.142182 0.000000 10 N 15.677849 14.227933 13.666055 7.616612 0.000000 11 C 1.355292 1.320823 2.088368 7.810720 15.411350 12 C 1.322316 2.198671 1.340904 7.190176 14.592518 13 C 3.609396 2.432174 1.454960 4.901599 12.346285 14 C 4.488018 2.864528 2.437795 3.775505 11.376220 15 C 4.914448 3.691267 3.263635 3.600225 10.980246 16 C 5.553890 4.179609 4.191771 4.008131 11.117263 17 C 6.119515 5.106749 5.110177 4.809111 11.360611 18 C 6.358510 5.761496 5.465206 5.081940 11.230507 19 C 5.574309 5.236763 4.669586 5.043407 11.456372 20 C 4.685055 4.160970 3.461660 4.531449 11.495133 21 C 5.774447 4.321813 3.753373 2.410112 9.954339 22 C 7.084555 5.388693 5.041622 1.300413 8.874605 23 C 9.194326 7.251612 7.177807 2.308104 7.767834 24 C 9.301102 7.561717 7.250330 1.377927 6.863754 25 C 10.627508 8.973881 8.577445 2.459728 5.388565 26 C 11.808507 10.038846 9.751538 3.744389 4.831425 27 C 13.041851 11.339741 10.985212 4.881885 3.509012 28 C 13.211161 11.681264 11.179237 5.072239 2.595964 29 C 12.177704 10.791406 10.181901 4.223540 3.509222 30 C 10.850305 9.416966 8.840343 2.836811 4.832662 31 C 14.571944 13.089497 12.551261 6.476535 1.158051 32 H 2.151854 2.100866 3.129007 8.563811 16.167693 33 H 2.153213 3.226270 2.128753 7.333277 14.507245 34 H 5.896954 4.200266 4.475874 4.094390 11.194325 35 H 7.396373 6.845258 6.545864 5.496579 10.953227 36 H 6.014779 4.867769 4.026815 2.570919 9.720150 37 H 10.053720 8.028197 8.068573 3.351864 7.735416 38 H 11.853028 9.956607 9.808099 4.102397 5.634192 39 H 13.955060 12.182304 11.894930 5.848329 3.488700 40 H 12.495267 11.265384 10.552950 4.856230 3.489185 41 H 10.070032 8.785534 8.104071 2.460016 5.650615 42 H 3.932109 3.305349 2.070268 4.945799 12.128611 43 H 4.146499 2.796509 2.086467 5.128420 12.452176 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481699 2.537058 0.000000 14 C 4.058401 3.622720 1.516491 0.000000 15 C 4.628701 4.122179 2.682958 1.561346 0.000000 16 C 5.024214 5.056563 3.890639 2.586332 1.481298 17 C 5.714561 5.736358 4.980067 3.819937 2.453980 18 C 6.258332 5.850913 5.294316 4.365694 2.817815 19 C 5.702975 4.905118 4.481224 3.868194 2.423772 20 C 4.781372 3.851010 3.153333 2.666159 1.471652 21 C 5.471204 4.789086 2.596787 1.469616 1.577443 22 C 6.610291 6.175269 3.881249 2.615900 2.671945 23 C 8.507047 8.406088 6.082308 4.783849 4.869792 24 C 8.797177 8.378076 6.037321 4.829522 4.722835 25 C 10.196031 9.647588 7.316303 6.184650 5.963900 26 C 11.282376 10.877403 8.511737 7.334581 7.168967 27 C 12.573989 12.067752 9.713688 8.584945 8.349639 28 C 12.880809 12.162925 9.875624 8.845537 8.506641 29 C 11.952301 11.086745 8.876176 7.929057 7.529433 30 C 10.587393 9.782281 7.545865 6.557555 6.198213 31 C 14.279599 13.501066 11.237185 10.243274 9.869029 32 H 1.080357 3.137544 4.463962 4.873685 5.390915 33 H 3.152845 1.080373 2.872353 4.071645 4.444646 34 H 5.138249 5.499741 4.171008 2.766481 2.224051 35 H 7.320245 6.898262 6.326543 5.359595 3.801153 36 H 5.938968 4.878420 2.758581 2.181300 2.210550 37 H 9.279475 9.328293 7.022077 5.721887 5.844141 38 H 11.212658 10.999980 8.625100 7.392729 7.329240 39 H 13.427749 13.012485 10.638133 9.481872 9.281413 40 H 12.381017 11.361401 9.251375 8.409315 7.941509 41 H 9.910305 8.963288 6.817171 5.928370 5.508929 42 H 4.145182 2.665530 1.087004 2.177684 2.912743 43 H 3.901900 3.166362 1.093298 2.117238 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442332 2.733515 2.358155 1.332937 0.000000 21 C 2.635651 3.735534 4.064912 3.639396 2.650410 22 C 3.088585 4.139910 4.662523 4.592846 3.875152 23 C 4.715953 5.577406 6.323501 6.625963 6.135026 24 C 4.820030 5.567987 6.007058 6.186744 5.769600 25 C 6.076197 6.649418 6.900533 7.103907 6.835649 26 C 7.117754 7.662367 8.026777 8.355778 8.122694 27 C 8.330876 8.774241 9.004930 9.331431 9.188188 28 C 8.636287 8.996316 9.002614 9.223489 9.150565 29 C 7.811295 8.161130 8.023267 8.114812 8.038882 30 C 6.503718 6.954200 6.912197 6.977241 6.801490 31 C 10.003295 10.292110 10.215195 10.439573 10.434552 32 H 5.542341 6.151426 6.821003 6.422980 5.614788 33 H 5.553296 6.154431 6.026919 4.910641 3.901631 34 H 1.082997 2.110184 3.400528 3.842308 3.432883 35 H 3.304312 2.190014 1.088609 2.162514 3.331279 36 H 3.477799 4.391682 4.383881 3.707713 2.727293 37 H 5.540316 6.346043 7.181673 7.589438 7.141496 38 H 7.142753 7.748081 8.297182 8.704283 8.420643 39 H 9.176811 9.611715 9.914051 10.307478 10.173872 40 H 8.327673 8.601297 8.286445 8.284506 8.272000 41 H 5.986651 6.428147 6.241104 6.155429 5.961870 42 H 4.316302 5.255780 5.275266 4.260734 2.959185 43 H 4.669944 5.863858 6.283110 5.524522 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889582 2.424073 0.000000 24 C 3.614014 2.217090 1.368282 0.000000 25 C 4.865797 3.587832 2.540366 1.475310 0.000000 26 C 6.102585 4.724582 3.019859 2.507618 1.401478 27 C 7.286685 5.975994 4.404508 3.778794 2.422221 28 C 7.450118 6.306029 5.208860 4.267805 2.792601 29 C 6.486135 5.516872 4.957504 3.765376 2.422497 30 C 5.124159 4.130343 3.776469 2.486069 1.400827 31 C 8.830692 7.726522 6.622715 5.705709 4.230514 32 H 6.296546 7.324836 9.051759 9.462688 10.891145 33 H 5.004233 6.456264 8.791105 8.601139 9.774782 34 H 2.957800 3.053285 4.256095 4.662544 6.006834 35 H 4.884521 5.290002 6.705995 6.302835 7.011453 36 H 1.085515 2.132789 4.487767 3.915246 4.949063 37 H 4.931284 3.482704 1.080099 2.213592 2.947511 38 H 6.302175 4.846383 2.716968 2.736115 2.163107 39 H 8.232913 6.871321 5.064994 4.654488 3.406367 40 H 6.945980 6.153612 5.901479 4.635260 3.406824 41 H 4.464757 3.730819 4.045261 2.677189 2.147297 42 H 2.751392 4.143471 6.476924 6.202087 7.348274 43 H 3.088172 4.117984 6.093896 6.143320 7.422006 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386854 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722522 32 H 11.912141 13.231714 13.614550 12.742844 11.368119 33 H 11.064315 12.184817 12.158903 11.007431 9.758439 34 H 6.903578 8.188179 8.664574 7.980466 6.655708 35 H 8.073945 8.937007 8.865808 7.917894 6.933984 36 H 6.279620 7.341896 7.314939 6.218882 4.926334 37 H 2.908183 4.245198 5.286806 5.319347 4.321034 38 H 1.084412 2.132372 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626719 9.738937 9.746328 8.644196 7.374243 43 H 8.543146 9.755071 9.981995 9.051311 7.732969 31 32 33 34 35 31 C 0.000000 32 H 15.026942 0.000000 33 H 13.448453 4.169071 0.000000 34 H 10.061633 5.527239 6.130964 0.000000 35 H 9.992623 7.849671 7.017689 4.186072 0.000000 36 H 8.633586 6.862101 4.857745 3.968873 5.133714 37 H 6.629234 9.746029 9.767423 4.952505 7.506921 38 H 4.585854 11.765829 11.286086 6.767737 8.398835 39 H 2.674226 14.043801 13.169428 8.954045 9.821916 40 H 2.674246 13.218540 11.182844 8.615176 8.125781 41 H 4.599749 10.742150 8.866510 6.285878 6.313538 42 H 11.054039 5.194375 2.568142 4.800217 6.249704 43 H 11.343333 4.809714 3.514600 4.755531 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639152 2.235959 0.000000 39 H 8.346286 4.693904 2.458675 0.000000 40 H 6.533011 6.343174 4.959135 4.302033 0.000000 41 H 4.108988 4.797107 4.296791 4.958086 2.482184 42 H 2.485616 7.481130 8.871718 10.715962 8.898250 43 H 3.242776 6.967320 8.596945 10.638685 9.472958 41 42 43 41 H 0.000000 42 H 6.538620 0.000000 43 H 7.079623 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276437 0.0637330 0.0619465 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3687603847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000186 -0.000116 0.000080 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000547 -0.000000260 -0.000001294 2 9 -0.000000162 0.000001773 -0.000000100 3 9 0.000000183 0.000001113 0.000001186 4 8 -0.000000103 0.000001023 -0.000001274 5 1 -0.000000197 0.000001156 -0.000000547 6 7 0.000000740 0.000002484 -0.000000790 7 7 0.000000080 0.000001730 -0.000000238 8 7 -0.000000247 0.000001145 -0.000000787 9 7 -0.000000238 -0.000000560 0.000000436 10 7 -0.000000168 -0.000003474 0.000000665 11 6 0.000000012 0.000002410 0.000000342 12 6 0.000000284 0.000001181 0.000001000 13 6 -0.000000188 0.000000723 0.000000184 14 6 -0.000000027 -0.000000127 -0.000000421 15 6 0.000000586 0.000001414 -0.000000078 16 6 -0.000000141 0.000001400 -0.000000043 17 6 0.000000937 0.000002025 0.000000316 18 6 0.000000313 0.000001065 0.000000897 19 6 0.000000851 0.000002174 0.000000970 20 6 0.000000641 0.000000683 0.000000918 21 6 -0.000000208 -0.000000163 0.000000405 22 6 -0.000000014 -0.000000346 -0.000000348 23 6 -0.000000415 -0.000000639 -0.000001139 24 6 -0.000000190 -0.000000744 -0.000000648 25 6 -0.000000331 -0.000001137 0.000000077 26 6 -0.000000230 -0.000002061 -0.000001239 27 6 -0.000000531 -0.000001691 0.000000328 28 6 -0.000000178 -0.000003254 -0.000000315 29 6 -0.000000171 -0.000001934 0.000001044 30 6 -0.000000140 -0.000002642 0.000000026 31 6 -0.000000324 -0.000003120 0.000000926 32 1 0.000000095 0.000002771 -0.000000806 33 1 0.000000445 0.000001481 0.000000864 34 1 -0.000000047 0.000001274 -0.000000725 35 1 0.000000798 0.000001681 0.000001205 36 1 0.000000128 -0.000000104 0.000000417 37 1 -0.000000790 -0.000000648 -0.000001330 38 1 -0.000000570 -0.000001807 -0.000001161 39 1 -0.000000583 -0.000002592 -0.000000797 40 1 0.000000148 -0.000002568 0.000001166 41 1 0.000000210 -0.000001471 0.000000634 42 1 0.000000184 0.000000383 0.000000463 43 1 0.000000104 0.000000254 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003474 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000171 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 52 126 128 DE= 6.78D-11 DEPred=-1.23D-12 R=-5.52D+01 Trust test=-5.52D+01 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00184 0.00207 0.00260 0.00575 Eigenvalues --- 0.01003 0.01170 0.01528 0.01582 0.01712 Eigenvalues --- 0.01816 0.01904 0.01930 0.02004 0.02073 Eigenvalues --- 0.02098 0.02122 0.02145 0.02166 0.02186 Eigenvalues --- 0.02186 0.02208 0.02225 0.02326 0.02397 Eigenvalues --- 0.02458 0.02519 0.02568 0.02686 0.02821 Eigenvalues --- 0.03229 0.03421 0.04250 0.05299 0.05403 Eigenvalues --- 0.05736 0.05885 0.06686 0.06728 0.07420 Eigenvalues --- 0.07716 0.08368 0.09162 0.09978 0.12235 Eigenvalues --- 0.13222 0.14621 0.15306 0.15787 0.15849 Eigenvalues --- 0.15998 0.16005 0.16021 0.16086 0.16284 Eigenvalues --- 0.16857 0.17271 0.17964 0.19373 0.20428 Eigenvalues --- 0.21935 0.22242 0.22768 0.22852 0.23668 Eigenvalues --- 0.23967 0.24116 0.24496 0.24915 0.24938 Eigenvalues --- 0.25259 0.25847 0.26908 0.28474 0.28653 Eigenvalues --- 0.29871 0.30018 0.31262 0.32292 0.32605 Eigenvalues --- 0.33026 0.33626 0.34437 0.34684 0.35010 Eigenvalues --- 0.35063 0.35268 0.35335 0.35401 0.35430 Eigenvalues --- 0.35458 0.35576 0.35680 0.35971 0.36071 Eigenvalues --- 0.36235 0.37591 0.38792 0.39979 0.42385 Eigenvalues --- 0.42703 0.43394 0.45819 0.45979 0.46447 Eigenvalues --- 0.46949 0.47805 0.48766 0.49362 0.50140 Eigenvalues --- 0.51231 0.52143 0.52449 0.53351 0.54294 Eigenvalues --- 0.55574 0.56937 0.57485 0.58819 0.61266 Eigenvalues --- 0.64772 0.68598 1.29793 Eigenvalue 1 is 7.02D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50979 0.50396 0.47580 0.46997 0.06217 D83 D92 D4 D76 D75 1 0.05776 0.05636 -0.04798 0.04312 0.04297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.86710999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38428 0.61572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49881 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08575 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00001 0.00000 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25194 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00001 -0.00000 -0.00001 3.13788 D5 -0.89812 0.00000 0.00000 0.00000 0.00001 -0.89811 D6 1.64377 -0.00000 0.00000 0.00000 0.00001 1.64378 D7 2.86325 0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 0.00000 0.00000 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13680 -0.00000 -0.00001 -0.00001 -0.00001 -3.13682 D19 0.00038 -0.00000 -0.00001 -0.00001 -0.00001 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 0.00001 0.00002 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39754 0.00000 0.00001 0.00000 0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87683 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82525 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00000 -0.00001 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06511 D55 -2.48635 0.00000 -0.00001 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02989 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00001 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00001 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11246 -0.00000 -0.00005 -0.00002 -0.00007 -0.11253 D76 3.01615 -0.00000 -0.00005 -0.00002 -0.00007 3.01608 D77 1.20745 -0.00000 -0.00005 -0.00002 -0.00006 1.20739 D78 -1.94711 -0.00000 -0.00005 -0.00002 -0.00006 -1.94718 D79 -2.72959 -0.00000 -0.00005 -0.00002 -0.00006 -2.72965 D80 0.39902 -0.00000 -0.00004 -0.00001 -0.00006 0.39896 D81 0.00697 0.00000 0.00001 0.00000 0.00001 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00001 -3.13710 D83 -3.13996 0.00000 0.00001 0.00000 0.00001 -3.13995 D84 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11821 0.00000 0.00010 0.00000 0.00010 -3.11811 D86 0.02439 0.00000 0.00009 -0.00000 0.00009 0.02448 D87 0.02597 0.00000 0.00010 -0.00000 0.00010 0.02606 D88 -3.11462 -0.00000 0.00009 -0.00000 0.00009 -3.11453 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00001 0.00000 0.00001 0.00427 D91 0.00157 0.00000 0.00001 0.00000 0.00001 0.00158 D92 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13832 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13908 -0.00000 -0.00001 -0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00001 -0.00000 -0.00001 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-7.023994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297854 7.303294 2 9 0 -1.115651 7.886340 3.839847 3 9 0 3.871866 9.625132 3.880093 4 8 0 3.127798 5.625984 4.908670 5 1 0 3.270932 5.387740 3.971059 6 7 0 5.252038 7.466605 0.949488 7 7 0 4.356808 6.058993 2.460679 8 7 0 4.951654 7.099782 3.082309 9 7 0 2.052678 7.546144 8.478880 10 7 0 -0.381764 9.414905 15.449820 11 6 0 4.559845 6.325038 1.182959 12 6 0 5.477022 7.928123 2.168055 13 6 0 4.940470 7.187610 4.534572 14 6 0 3.542868 6.931898 5.064725 15 6 0 2.414139 8.001714 4.925902 16 6 0 1.062395 7.494040 4.595297 17 6 0 0.109793 8.335884 4.151089 18 6 0 0.327130 9.769126 4.247132 19 6 0 1.611759 10.168310 4.193284 20 6 0 2.643300 9.340760 4.360041 21 6 0 3.073871 7.582663 6.296114 22 6 0 2.299746 6.919815 7.366340 23 6 0 1.022793 5.519432 8.877778 24 6 0 1.327067 6.766042 9.352727 25 6 0 0.954272 7.320380 10.668125 26 6 0 0.241066 6.558340 11.603418 27 6 0 -0.105478 7.092088 12.834220 28 6 0 0.262367 8.406718 13.145978 29 6 0 0.975645 9.178392 12.222417 30 6 0 1.316652 8.633853 10.993369 31 6 0 -0.094528 8.965113 14.422072 32 1 0 4.195750 5.673645 0.401746 33 1 0 5.998580 8.836165 2.433843 34 1 0 0.841142 6.442078 4.726849 35 1 0 -0.509946 10.399780 4.541493 36 1 0 3.695261 8.382468 6.686664 37 1 0 0.469824 4.725186 9.357374 38 1 0 -0.047581 5.538323 11.374946 39 1 0 -0.657195 6.498870 13.554581 40 1 0 1.257450 10.195602 12.470242 41 1 0 1.868474 9.222157 10.270175 42 1 0 5.320263 8.165778 4.818335 43 1 0 5.591567 6.411128 4.944997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139633 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826296 4.925287 4.195806 0.000000 5 H 3.701051 5.049983 4.280757 0.977937 0.000000 6 N 7.612921 7.005556 3.892628 4.855451 4.168495 7 N 5.593535 5.932041 3.868753 2.773197 1.977614 8 N 5.646225 6.164798 2.860034 2.972226 2.558474 9 N 2.566861 5.628025 5.364744 4.193959 5.144249 10 N 9.353954 11.733140 12.328671 11.738347 12.701267 11 C 6.848807 6.458171 4.317229 4.052204 3.211437 12 C 6.916420 6.801469 2.896108 4.281316 3.817225 13 C 4.688257 6.135753 2.740761 2.421653 2.518816 14 C 3.348991 4.910508 2.960591 1.379147 1.911668 15 C 3.677945 3.694895 2.419539 2.480665 2.911817 16 C 3.537942 2.338481 3.598082 2.802450 3.115093 17 C 4.645216 1.341893 3.986074 4.126238 4.326287 18 C 5.578223 2.406737 3.566596 5.044502 5.285710 19 C 5.778938 3.573664 2.345466 4.841785 5.065184 20 C 5.095989 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003526 4.684466 2.898243 3.849466 23 C 1.713995 5.962881 7.067591 4.494021 5.398830 24 C 2.543326 6.133008 6.678332 4.928693 5.885633 25 C 3.989335 7.157532 7.739613 6.384866 7.345250 26 C 4.701210 7.992327 9.068499 7.349977 8.294774 27 C 6.077616 9.085705 10.119880 8.684347 9.636418 28 C 6.764862 9.421985 10.018465 9.154038 10.116561 29 C 6.303063 8.735582 8.842061 8.410842 9.366017 30 C 4.986522 7.592612 7.623021 7.025033 7.979304 31 C 8.198426 10.685969 11.282785 10.584800 11.547622 32 H 7.361259 6.702801 5.274281 4.631971 3.698246 33 H 7.418201 7.313775 2.690171 4.967033 4.657760 34 H 2.936415 2.588765 4.475948 2.434721 2.754401 35 H 6.195019 2.678912 4.498645 6.013080 6.304045 36 H 3.745097 5.612075 3.074451 3.328886 4.064844 37 H 2.443464 6.553605 8.098393 5.259965 6.107174 38 H 4.422869 7.964400 9.393449 7.204404 8.114970 39 H 6.775224 9.824017 11.130212 9.478390 10.416750 40 H 7.130894 9.243810 8.997292 9.030890 9.970243 41 H 4.923903 7.213774 6.708884 6.577545 7.506564 42 H 5.270354 6.515867 2.260059 3.356429 3.554592 43 H 4.715476 6.955889 3.797528 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613574 6.142172 0.000000 10 N 15.677857 14.227929 13.666033 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901576 12.346240 14 C 4.488022 2.864527 2.437793 3.775502 11.376214 15 C 4.914456 3.691267 3.263633 3.600256 10.980301 16 C 5.553898 4.179606 4.191767 4.008190 11.117372 17 C 6.119524 5.106746 5.110172 4.809186 11.360776 18 C 6.358520 5.761493 5.465202 5.082013 11.230682 19 C 5.574320 5.236764 4.669585 5.043461 11.456498 20 C 4.685066 4.160971 3.461659 4.531480 11.495203 21 C 5.774451 4.321812 3.753370 2.410111 9.954338 22 C 7.084561 5.388694 5.041620 1.300413 8.874604 23 C 9.194334 7.251616 7.177808 2.308104 7.767832 24 C 9.301108 7.561717 7.250321 1.377926 6.863754 25 C 10.627515 8.973879 8.577432 2.459728 5.388565 26 C 11.808514 10.038842 9.751518 3.744387 4.831427 27 C 13.041859 11.339736 10.985191 4.881884 3.509014 28 C 13.211169 11.681261 11.179218 5.072238 2.595965 29 C 12.177712 10.791405 10.181888 4.223542 3.509220 30 C 10.850312 9.416966 8.840333 2.836812 4.832661 31 C 14.571953 13.089494 12.551241 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167720 33 H 2.153213 3.226270 2.128752 7.333264 14.507218 34 H 5.896958 4.200260 4.475868 4.094450 11.194432 35 H 7.396383 6.845255 6.545860 5.496662 10.953447 36 H 6.014777 4.867764 4.026808 2.570905 9.720131 37 H 10.053730 8.028206 8.068578 3.351863 7.735409 38 H 11.853033 9.956600 9.808075 4.102394 5.634196 39 H 13.955068 12.182298 11.894905 5.848328 3.488703 40 H 12.495276 11.265385 10.552940 4.856232 3.489182 41 H 10.070038 8.785536 8.104067 2.460018 5.650614 42 H 3.932108 3.305348 2.070268 4.945770 12.128556 43 H 4.146493 2.796509 2.086466 5.128384 12.452094 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628706 4.122183 2.682956 1.561347 0.000000 16 C 5.024219 5.056566 3.890636 2.586331 1.481298 17 C 5.714565 5.736361 4.980063 3.819936 2.453980 18 C 6.258337 5.850918 5.294313 4.365695 2.817815 19 C 5.702982 4.905124 4.481224 3.868197 2.423774 20 C 4.781379 3.851017 3.153333 2.666162 1.471652 21 C 5.471206 4.789087 2.596784 1.469617 1.577444 22 C 6.610296 6.175268 3.881243 2.615900 2.671952 23 C 8.507055 8.406089 6.082306 4.783849 4.869794 24 C 8.797184 8.378071 6.037302 4.829518 4.722858 25 C 10.196040 9.647581 7.316274 6.184646 5.963937 26 C 11.282386 10.877390 8.511695 7.334572 7.169016 27 C 12.574000 12.067740 9.713643 8.584937 8.349693 28 C 12.880820 12.162914 9.875584 8.845531 8.506691 29 C 11.952311 11.086738 8.876148 7.929056 7.529473 30 C 10.587402 9.782275 7.545842 6.557554 6.198244 31 C 14.279611 13.501054 11.237143 10.243269 9.869082 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872350 4.071645 4.444647 34 H 5.138249 5.499740 4.171004 2.766479 2.224052 35 H 7.320250 6.898267 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758574 2.181299 2.210549 37 H 9.279486 9.328298 7.022081 5.721889 5.844137 38 H 11.212666 10.999965 8.625051 7.392717 7.329292 39 H 13.427761 13.012470 10.638081 9.481862 9.281472 40 H 12.381027 11.361396 9.251352 8.409315 7.941545 41 H 9.910312 8.963286 6.817161 5.928372 5.508946 42 H 4.145181 2.665528 1.087004 2.177682 2.912738 43 H 3.901896 3.166355 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650410 22 C 3.088600 4.139926 4.662537 4.592857 3.875157 23 C 4.715961 5.577416 6.323506 6.625967 6.135026 24 C 4.820080 5.568052 6.007120 6.186787 5.769623 25 C 6.076272 6.649523 6.900639 7.103982 6.835691 26 C 7.117856 7.662513 8.026923 8.355882 8.122752 27 C 8.330987 8.774403 9.005097 9.331550 9.188254 28 C 8.636386 8.996462 9.002766 9.223600 9.150626 29 C 7.811371 8.161241 8.023385 8.114897 8.038929 30 C 6.503779 6.954286 6.912287 6.977307 6.801526 31 C 10.003401 10.292268 10.215363 10.439694 10.434619 32 H 5.542348 6.151433 6.821010 6.422988 5.614796 33 H 5.553297 6.154432 6.026921 4.910645 3.901636 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477801 4.391685 4.383885 3.707716 2.727291 37 H 5.540313 6.346036 7.181662 7.589430 7.141489 38 H 7.142864 7.748240 8.297339 8.704393 8.420704 39 H 9.176934 9.611897 9.914236 10.307611 10.173946 40 H 8.327739 8.601394 8.286550 8.284583 8.272042 41 H 5.986684 6.428192 6.241151 6.155462 5.961887 42 H 4.316296 5.255773 5.275261 4.260730 2.959180 43 H 4.669945 5.863857 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324844 9.051771 9.462702 10.891164 33 H 5.004231 6.456260 8.791102 8.601128 9.774766 34 H 2.957804 3.053306 4.256112 4.662599 6.006911 35 H 4.884525 5.290018 6.706001 6.302908 7.011580 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153614 5.901476 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751386 4.143461 6.476918 6.202063 7.348239 43 H 3.088172 4.117979 6.093897 6.143290 7.421956 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231740 13.614574 12.742864 11.368136 33 H 11.064292 12.184792 12.158881 11.007414 9.758425 34 H 6.903681 8.188289 8.664671 7.980542 6.655769 35 H 8.074123 8.937211 8.865998 7.918040 6.934094 36 H 6.279600 7.341876 7.314921 6.218872 4.926325 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626670 9.738885 9.746280 8.644160 7.374214 43 H 8.543073 9.754992 9.981925 9.051261 7.732930 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061737 5.527241 6.130962 0.000000 35 H 9.992832 7.849677 7.017692 4.186072 0.000000 36 H 8.633569 6.862099 4.857737 3.968877 5.133719 37 H 6.629226 9.746044 9.767424 4.952511 7.506909 38 H 4.585855 11.765852 11.286060 6.767850 8.399025 39 H 2.674227 14.043829 13.169400 8.954167 9.822145 40 H 2.674246 13.218559 11.182830 8.615242 8.125911 41 H 4.599750 10.742162 8.866503 6.285914 6.313594 42 H 11.053988 5.194373 2.568139 4.800212 6.249700 43 H 11.343256 4.809711 3.514592 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235955 0.000000 39 H 8.346262 4.693898 2.458676 0.000000 40 H 6.533005 6.343166 4.959136 4.302033 0.000000 41 H 4.108988 4.797101 4.296791 4.958086 2.482184 42 H 2.485606 7.481130 8.871663 10.715903 8.898219 43 H 3.242771 6.967333 8.596861 10.638593 9.472915 41 42 43 41 H 0.000000 42 H 6.538604 0.000000 43 H 7.079607 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666313945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000130 0.000077 -0.000053 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2854 1776. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000450 -0.000000108 -0.000001103 2 9 0.000000298 0.000002113 -0.000000070 3 9 0.000000600 0.000001132 0.000001065 4 8 -0.000000227 0.000000656 -0.000000859 5 1 -0.000000261 0.000001199 -0.000000990 6 7 0.000000306 0.000002279 0.000000199 7 7 0.000000018 0.000001656 -0.000000618 8 7 0.000000238 0.000001257 0.000000055 9 7 -0.000000210 -0.000000681 -0.000000099 10 7 -0.000000221 -0.000003552 0.000000694 11 6 0.000000146 0.000002293 -0.000000468 12 6 0.000000315 0.000001638 0.000000208 13 6 0.000000092 0.000000547 -0.000000065 14 6 -0.000000017 0.000000842 -0.000000114 15 6 0.000000110 0.000000776 0.000000129 16 6 0.000000151 0.000001350 -0.000000141 17 6 0.000000244 0.000001608 0.000000255 18 6 0.000000666 0.000001691 0.000000900 19 6 0.000000629 0.000001416 0.000001217 20 6 0.000000456 0.000001051 0.000000906 21 6 0.000000167 0.000000167 -0.000000007 22 6 -0.000000146 -0.000000285 -0.000000293 23 6 -0.000000474 -0.000000747 -0.000001060 24 6 -0.000000314 -0.000000999 -0.000000398 25 6 -0.000000292 -0.000001568 -0.000000199 26 6 -0.000000506 -0.000001843 -0.000000610 27 6 -0.000000490 -0.000002442 -0.000000411 28 6 -0.000000225 -0.000002564 0.000000274 29 6 0.000000008 -0.000002290 0.000000616 30 6 -0.000000047 -0.000001749 0.000000471 31 6 -0.000000208 -0.000003150 0.000000552 32 1 0.000000032 0.000002703 -0.000000765 33 1 0.000000538 0.000001371 0.000000843 34 1 -0.000000081 0.000001293 -0.000000627 35 1 0.000000656 0.000001602 0.000001165 36 1 0.000000137 -0.000000195 0.000000488 37 1 -0.000000697 -0.000000840 -0.000001447 38 1 -0.000000673 -0.000001682 -0.000001119 39 1 -0.000000642 -0.000002602 -0.000000685 40 1 0.000000151 -0.000002463 0.000001198 41 1 0.000000110 -0.000001555 0.000000768 42 1 0.000000252 0.000000391 0.000000480 43 1 -0.000000137 0.000000285 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 129 DE= -6.91D-11 DEPred=-7.02D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00155 0.00249 0.00285 0.00675 Eigenvalues --- 0.00963 0.01185 0.01518 0.01579 0.01681 Eigenvalues --- 0.01816 0.01899 0.01921 0.01991 0.02073 Eigenvalues --- 0.02098 0.02121 0.02142 0.02162 0.02177 Eigenvalues --- 0.02186 0.02208 0.02225 0.02335 0.02401 Eigenvalues --- 0.02453 0.02517 0.02565 0.02672 0.02836 Eigenvalues --- 0.03223 0.03412 0.04223 0.05287 0.05471 Eigenvalues --- 0.05741 0.05888 0.06692 0.06743 0.07415 Eigenvalues --- 0.07568 0.08259 0.09135 0.09904 0.12237 Eigenvalues --- 0.13209 0.14129 0.15362 0.15662 0.15843 Eigenvalues --- 0.15995 0.16004 0.16021 0.16086 0.16194 Eigenvalues --- 0.16891 0.17245 0.17963 0.19508 0.20321 Eigenvalues --- 0.21865 0.22140 0.22733 0.22868 0.23715 Eigenvalues --- 0.23902 0.24129 0.24496 0.24903 0.24936 Eigenvalues --- 0.25168 0.25844 0.26884 0.28442 0.28628 Eigenvalues --- 0.29801 0.30066 0.31240 0.32286 0.32515 Eigenvalues --- 0.32998 0.33635 0.34408 0.34615 0.35010 Eigenvalues --- 0.35053 0.35266 0.35327 0.35401 0.35421 Eigenvalues --- 0.35456 0.35577 0.35679 0.35970 0.36070 Eigenvalues --- 0.36228 0.37599 0.38548 0.39918 0.42378 Eigenvalues --- 0.42681 0.43343 0.45798 0.46027 0.46432 Eigenvalues --- 0.46933 0.47754 0.48807 0.49311 0.49931 Eigenvalues --- 0.51191 0.51913 0.52436 0.53227 0.54226 Eigenvalues --- 0.55596 0.56917 0.57098 0.58805 0.61123 Eigenvalues --- 0.64774 0.68474 1.29733 Eigenvalue 1 is 6.09D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49984 0.49494 0.46957 0.46467 0.08850 D76 D77 D79 D78 D80 1 0.08058 0.07865 0.07412 0.07072 0.06619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.08341128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34946 0.65054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00001 0.00001 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00001 -0.00000 0.00001 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00001 0.00001 0.00000 1.64378 D7 2.86326 -0.00000 -0.00001 0.00001 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00001 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00001 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00001 -0.00001 0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30570 -0.00000 -0.00001 0.00000 -0.00001 2.30569 D24 0.15228 -0.00000 -0.00001 0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00001 0.00000 -0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 0.00000 -0.00000 -0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00001 0.00001 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 -0.00001 0.00001 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 -0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00005 -0.00004 0.00001 -0.11253 D76 3.01608 0.00000 0.00005 -0.00004 0.00001 3.01609 D77 1.20739 0.00000 0.00004 -0.00004 0.00001 1.20740 D78 -1.94718 0.00000 0.00004 -0.00003 0.00001 -1.94717 D79 -2.72965 -0.00000 0.00004 -0.00003 0.00001 -2.72965 D80 0.39896 0.00000 0.00004 -0.00003 0.00001 0.39897 D81 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13995 0.00000 -0.00001 0.00000 -0.00001 -3.13995 D84 -0.00083 -0.00000 -0.00001 0.00000 -0.00000 -0.00083 D85 -3.11811 -0.00000 -0.00006 0.00001 -0.00006 -3.11817 D86 0.02448 -0.00000 -0.00006 0.00000 -0.00006 0.02442 D87 0.02606 -0.00000 -0.00006 0.00000 -0.00006 0.02601 D88 -3.11453 -0.00000 -0.00006 0.00000 -0.00006 -3.11459 D89 -3.13902 0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 -0.00001 0.00000 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00001 0.00000 -0.00001 -3.13832 D93 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00001 -0.00000 0.00001 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.180352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662882 5.297846 7.303303 2 9 0 -1.115654 7.886315 3.839858 3 9 0 3.871853 9.625136 3.880089 4 8 0 3.127812 5.625984 4.908673 5 1 0 3.270945 5.387739 3.971063 6 7 0 5.252022 7.466615 0.949483 7 7 0 4.356814 6.058995 2.460680 8 7 0 4.951654 7.099790 3.082305 9 7 0 2.052680 7.546146 8.478878 10 7 0 -0.381773 9.414912 15.449813 11 6 0 4.559841 6.325041 1.182958 12 6 0 5.477008 7.928136 2.168048 13 6 0 4.940473 7.187620 4.534568 14 6 0 3.542874 6.931901 5.064725 15 6 0 2.414138 8.001710 4.925904 16 6 0 1.062397 7.494028 4.595303 17 6 0 0.109788 8.335866 4.151096 18 6 0 0.327117 9.769110 4.247138 19 6 0 1.611744 10.168301 4.193286 20 6 0 2.643290 9.340757 4.360041 21 6 0 3.073876 7.582665 6.296114 22 6 0 2.299756 6.919814 7.366343 23 6 0 1.022815 5.519426 8.877786 24 6 0 1.327075 6.766041 9.352729 25 6 0 0.954274 7.320382 10.668124 26 6 0 0.241017 6.558361 11.603394 27 6 0 -0.105529 7.092110 12.834195 28 6 0 0.262364 8.406722 13.145974 29 6 0 0.975692 9.178376 12.222435 30 6 0 1.316701 8.633836 10.993389 31 6 0 -0.094534 8.965118 14.422067 32 1 0 4.195748 5.673644 0.401748 33 1 0 5.998559 8.836183 2.433833 34 1 0 0.841150 6.442065 4.726855 35 1 0 -0.509962 10.399759 4.541501 36 1 0 3.695261 8.382474 6.686662 37 1 0 0.469858 4.725174 9.357386 38 1 0 -0.047671 5.538360 11.374904 39 1 0 -0.657286 6.498908 13.554539 40 1 0 1.257533 10.195573 12.470276 41 1 0 1.868560 9.222126 10.270212 42 1 0 5.320262 8.165790 4.818329 43 1 0 5.591576 6.411142 4.944993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049985 4.280758 0.977937 0.000000 6 N 7.612918 7.005549 3.892625 4.855449 4.168494 7 N 5.593534 5.932044 3.868755 2.773197 1.977613 8 N 5.646224 6.164798 2.860035 2.972226 2.558474 9 N 2.566861 5.628016 5.364741 4.193959 5.144248 10 N 9.353954 11.733126 12.328667 11.738347 12.701266 11 C 6.848805 6.458169 4.317230 4.052203 3.211436 12 C 6.916418 6.801463 2.896104 4.281315 3.817223 13 C 4.688255 6.135754 2.740762 2.421653 2.518815 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677947 3.694895 2.419539 2.480665 2.911817 16 C 3.537947 2.338481 3.598082 2.802450 3.115094 17 C 4.645221 1.341893 3.986074 4.126239 4.326289 18 C 5.578227 2.406737 3.566595 5.044503 5.285712 19 C 5.778941 3.573664 2.345466 4.841785 5.065185 20 C 5.095991 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003524 4.684465 2.898243 3.849466 23 C 1.713995 5.962880 7.067591 4.494020 5.398829 24 C 2.543326 6.133000 6.678331 4.928692 5.885632 25 C 3.989335 7.157520 7.739610 6.384866 7.345249 26 C 4.701210 7.992278 9.068490 7.349979 8.294775 27 C 6.077617 9.085660 10.119871 8.684348 9.636418 28 C 6.764862 9.421972 10.018461 9.154038 10.116561 29 C 6.303063 8.735603 8.842063 8.410840 9.366016 30 C 4.986522 7.592638 7.623025 7.025031 7.979303 31 C 8.198426 10.685956 11.282781 10.584800 11.547622 32 H 7.361257 6.702799 5.274282 4.631970 3.698245 33 H 7.418198 7.313767 2.690165 4.967032 4.657759 34 H 2.936420 2.588765 4.475948 2.434721 2.754402 35 H 6.195024 2.678911 4.498645 6.013081 6.304046 36 H 3.745096 5.612075 3.074450 3.328886 4.064845 37 H 2.443464 6.553608 8.098393 5.259964 6.107172 38 H 4.422869 7.964321 9.393437 7.204409 8.114971 39 H 6.775225 9.823952 11.130201 9.478393 10.416751 40 H 7.130894 9.243853 8.997299 9.030887 9.970242 41 H 4.923903 7.213832 6.708894 6.577540 7.506562 42 H 5.270353 6.515867 2.260060 3.356429 3.554592 43 H 4.715474 6.955889 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142173 0.000000 10 N 15.677854 14.227929 13.666034 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190169 14.592502 13 C 3.609396 2.432173 1.454960 4.901579 12.346242 14 C 4.488020 2.864527 2.437793 3.775502 11.376214 15 C 4.914452 3.691268 3.263633 3.600253 10.980297 16 C 5.553892 4.179608 4.191766 4.008184 11.117366 17 C 6.119518 5.106748 5.110172 4.809177 11.360765 18 C 6.358514 5.761497 5.465203 5.082004 11.230668 19 C 5.574316 5.236767 4.669586 5.043453 11.456487 20 C 4.685062 4.160974 3.461659 4.531475 11.495197 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194331 7.251616 7.177807 2.308104 7.767833 24 C 9.301105 7.561718 7.250322 1.377926 6.863754 25 C 10.627512 8.973880 8.577433 2.459728 5.388565 26 C 11.808511 10.038843 9.751523 3.744387 4.831427 27 C 13.041855 11.339738 10.985195 4.881884 3.509014 28 C 13.211165 11.681261 11.179219 5.072238 2.595965 29 C 12.177709 10.791404 10.181885 4.223541 3.509220 30 C 10.850309 9.416965 8.840329 2.836811 4.832661 31 C 14.571949 13.089494 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167717 33 H 2.153213 3.226270 2.128752 7.333262 14.507216 34 H 5.896952 4.200261 4.475867 4.094445 11.194426 35 H 7.396377 6.845258 6.545860 5.496652 10.953430 36 H 6.014776 4.867765 4.026809 2.570906 9.720131 37 H 10.053727 8.028204 8.068577 3.351863 7.735411 38 H 11.853030 9.956603 9.808084 4.102395 5.634195 39 H 13.955064 12.182300 11.894912 5.848328 3.488703 40 H 12.495273 11.265383 10.552934 4.856231 3.489182 41 H 10.070036 8.785533 8.104059 2.460016 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128559 43 H 4.146495 2.796508 2.086466 5.128388 12.452099 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122178 2.682956 1.561347 0.000000 16 C 5.024216 5.056561 3.890636 2.586331 1.481298 17 C 5.714563 5.736355 4.980064 3.819936 2.453980 18 C 6.258336 5.850913 5.294314 4.365695 2.817815 19 C 5.702982 4.905120 4.481224 3.868198 2.423774 20 C 4.781378 3.851012 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596784 1.469616 1.577444 22 C 6.610294 6.175266 3.881243 2.615900 2.671952 23 C 8.507053 8.406088 6.082306 4.783849 4.869793 24 C 8.797182 8.378070 6.037304 4.829519 4.722855 25 C 10.196038 9.647579 7.316277 6.184646 5.963933 26 C 11.282383 10.877391 8.511706 7.334574 7.169002 27 C 12.573997 12.067740 9.713653 8.584939 8.349681 28 C 12.880817 12.162912 9.875587 8.845531 8.506687 29 C 11.952310 11.086734 8.876142 7.929054 7.529479 30 C 10.587401 9.782271 7.545835 6.557552 6.198252 31 C 14.279609 13.501052 11.237145 10.243269 9.869079 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071643 4.444641 34 H 5.138246 5.499735 4.171004 2.766479 2.224052 35 H 7.320249 6.898261 6.326541 5.359597 3.801153 36 H 5.938964 4.878414 2.758575 2.181299 2.210550 37 H 9.279483 9.328296 7.022080 5.721889 5.844138 38 H 11.212663 10.999969 8.625070 7.392721 7.329270 39 H 13.427757 13.012472 10.638096 9.481865 9.281455 40 H 12.381027 11.361389 9.251340 8.409312 7.941557 41 H 9.910312 8.963279 6.817145 5.928368 5.508965 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088599 4.139925 4.662535 4.592855 3.875155 23 C 4.715960 5.577414 6.323505 6.625965 6.135025 24 C 4.820075 5.568045 6.007112 6.186781 5.769620 25 C 6.076265 6.649512 6.900627 7.103973 6.835685 26 C 7.117828 7.662473 8.026881 8.355852 8.122734 27 C 8.330963 8.774366 9.005058 9.331521 9.188237 28 C 8.636379 8.996451 9.002754 9.223590 9.150620 29 C 7.811383 8.161258 8.023402 8.114909 8.038936 30 C 6.503794 6.954308 6.912309 6.977322 6.801535 31 C 10.003394 10.292257 10.215350 10.439684 10.434613 32 H 5.542345 6.151431 6.821010 6.422989 5.614796 33 H 5.553290 6.154424 6.026913 4.910638 3.901629 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727291 37 H 5.540316 6.346039 7.181664 7.589431 7.141489 38 H 7.142821 7.748176 8.297274 8.704347 8.420677 39 H 9.176899 9.611844 9.914181 10.307570 10.173922 40 H 8.327763 8.601429 8.286589 8.284611 8.272058 41 H 5.986720 6.428243 6.241206 6.155503 5.961912 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462699 10.891161 33 H 5.004228 6.456258 8.791100 8.601126 9.774764 34 H 2.957805 3.053305 4.256112 4.662594 6.006905 35 H 4.884524 5.290016 6.705999 6.302898 7.011566 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202065 7.348242 43 H 3.088172 4.117980 6.093898 6.143294 7.421961 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231734 13.614570 12.742864 11.368136 33 H 11.064295 12.184794 12.158879 11.007408 9.758419 34 H 6.903656 8.188267 8.664665 7.980553 6.655783 35 H 8.074072 8.937163 8.865983 7.918062 6.934121 36 H 6.279605 7.341880 7.314922 6.218867 4.926320 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626683 9.738896 9.746283 8.644154 7.374207 43 H 8.543094 9.755010 9.981930 9.051251 7.732918 31 32 33 34 35 31 C 0.000000 32 H 15.026965 0.000000 33 H 13.448427 4.169070 0.000000 34 H 10.061731 5.527238 6.130956 0.000000 35 H 9.992816 7.849677 7.017684 4.186072 0.000000 36 H 8.633569 6.862099 4.857735 3.968877 5.133718 37 H 6.629228 9.746041 9.767421 4.952513 7.506911 38 H 4.585855 11.765844 11.286066 6.767809 8.398947 39 H 2.674226 14.043821 13.169405 8.954135 9.822077 40 H 2.674246 13.218560 11.182821 8.615264 8.125959 41 H 4.599750 10.742165 8.866492 6.285945 6.313661 42 H 11.053991 5.194374 2.568139 4.800212 6.249700 43 H 11.343261 4.809710 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639137 2.235954 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532996 6.343168 4.959135 4.302033 0.000000 41 H 4.108975 4.797103 4.296791 4.958086 2.482184 42 H 2.485608 7.481129 8.871683 10.715919 8.898206 43 H 3.242772 6.967331 8.596896 10.638621 9.472895 41 42 43 41 H 0.000000 42 H 6.538586 0.000000 43 H 7.079578 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668792138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000046 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000486 -0.000000090 -0.000001150 2 9 0.000000302 0.000002103 -0.000000060 3 9 0.000000633 0.000001119 0.000001047 4 8 -0.000000231 0.000000725 -0.000000823 5 1 -0.000000243 0.000001209 -0.000001019 6 7 0.000000397 0.000002267 0.000000221 7 7 -0.000000044 0.000001664 -0.000000625 8 7 0.000000203 0.000001330 -0.000000025 9 7 -0.000000102 -0.000000745 0.000000025 10 7 -0.000000181 -0.000003577 0.000000705 11 6 0.000000104 0.000002249 -0.000000461 12 6 0.000000342 0.000001634 0.000000284 13 6 0.000000088 0.000000578 -0.000000032 14 6 -0.000000042 0.000000688 -0.000000218 15 6 0.000000173 0.000000767 0.000000175 16 6 0.000000130 0.000001304 -0.000000109 17 6 0.000000234 0.000001643 0.000000217 18 6 0.000000618 0.000001627 0.000000907 19 6 0.000000653 0.000001380 0.000001179 20 6 0.000000468 0.000001181 0.000000906 21 6 0.000000071 0.000000140 0.000000066 22 6 -0.000000185 -0.000000267 -0.000000302 23 6 -0.000000487 -0.000000731 -0.000001060 24 6 -0.000000325 -0.000000972 -0.000000458 25 6 -0.000000290 -0.000001569 -0.000000179 26 6 -0.000000489 -0.000001832 -0.000000616 27 6 -0.000000441 -0.000002332 -0.000000366 28 6 -0.000000250 -0.000002616 0.000000289 29 6 -0.000000053 -0.000002325 0.000000673 30 6 -0.000000076 -0.000001775 0.000000452 31 6 -0.000000211 -0.000003135 0.000000474 32 1 0.000000053 0.000002692 -0.000000789 33 1 0.000000509 0.000001366 0.000000820 34 1 -0.000000075 0.000001296 -0.000000623 35 1 0.000000666 0.000001632 0.000001173 36 1 0.000000175 -0.000000160 0.000000487 37 1 -0.000000711 -0.000000818 -0.000001442 38 1 -0.000000653 -0.000001705 -0.000001121 39 1 -0.000000607 -0.000002620 -0.000000682 40 1 0.000000137 -0.000002459 0.000001186 41 1 0.000000090 -0.000001537 0.000000736 42 1 0.000000236 0.000000400 0.000000476 43 1 -0.000000102 0.000000272 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000023 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 130 DE= -1.86D-11 DEPred=-2.18D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00179 0.00205 0.00217 0.00635 Eigenvalues --- 0.01004 0.01130 0.01526 0.01578 0.01720 Eigenvalues --- 0.01815 0.01896 0.01943 0.02013 0.02062 Eigenvalues --- 0.02089 0.02116 0.02139 0.02158 0.02173 Eigenvalues --- 0.02186 0.02208 0.02225 0.02328 0.02401 Eigenvalues --- 0.02451 0.02517 0.02572 0.02682 0.02831 Eigenvalues --- 0.03232 0.03410 0.04223 0.05369 0.05440 Eigenvalues --- 0.05744 0.05889 0.06666 0.06723 0.07418 Eigenvalues --- 0.07717 0.08252 0.09145 0.10058 0.12215 Eigenvalues --- 0.13194 0.14648 0.15301 0.15753 0.15841 Eigenvalues --- 0.15989 0.16005 0.16022 0.16085 0.16267 Eigenvalues --- 0.16839 0.17251 0.17965 0.19164 0.20437 Eigenvalues --- 0.21899 0.22221 0.22765 0.22810 0.23634 Eigenvalues --- 0.23885 0.24113 0.24498 0.24901 0.24949 Eigenvalues --- 0.25289 0.25870 0.27088 0.28462 0.28631 Eigenvalues --- 0.29848 0.29905 0.31232 0.32327 0.32442 Eigenvalues --- 0.32993 0.33640 0.34422 0.34636 0.35010 Eigenvalues --- 0.35049 0.35268 0.35323 0.35401 0.35421 Eigenvalues --- 0.35457 0.35576 0.35676 0.35968 0.36067 Eigenvalues --- 0.36220 0.37623 0.38759 0.39832 0.42366 Eigenvalues --- 0.42615 0.43370 0.45785 0.46051 0.46327 Eigenvalues --- 0.46757 0.47760 0.48644 0.49157 0.49510 Eigenvalues --- 0.51208 0.51967 0.52465 0.53251 0.54320 Eigenvalues --- 0.55602 0.56938 0.57604 0.58818 0.61170 Eigenvalues --- 0.64772 0.68737 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.65292392D-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: 0.57101 0.42899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15227 -0.00000 0.00000 -0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 0.00000 -0.00000 0.00000 0.00000 -0.11253 D76 3.01609 -0.00000 -0.00000 0.00000 0.00000 3.01609 D77 1.20740 -0.00000 -0.00000 0.00000 -0.00000 1.20740 D78 -1.94717 -0.00000 -0.00000 0.00000 -0.00000 -1.94717 D79 -2.72965 0.00000 -0.00000 0.00000 -0.00000 -2.72965 D80 0.39897 -0.00000 -0.00000 0.00000 -0.00000 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11817 0.00000 0.00002 -0.00000 0.00002 -3.11814 D86 0.02442 0.00000 0.00002 -0.00000 0.00002 0.02445 D87 0.02601 0.00000 0.00002 -0.00000 0.00002 0.02603 D88 -3.11459 0.00000 0.00002 -0.00000 0.00002 -3.11457 D89 -3.13902 -0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.322399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662876 5.297846 7.303302 2 9 0 -1.115651 7.886326 3.839856 3 9 0 3.871861 9.625133 3.880095 4 8 0 3.127808 5.625982 4.908672 5 1 0 3.270937 5.387740 3.971061 6 7 0 5.252023 7.466616 0.949484 7 7 0 4.356808 6.058997 2.460677 8 7 0 4.951653 7.099787 3.082305 9 7 0 2.052680 7.546144 8.478879 10 7 0 -0.381775 9.414913 15.449812 11 6 0 4.559836 6.325045 1.182956 12 6 0 5.477012 7.928132 2.168049 13 6 0 4.940473 7.187613 4.534569 14 6 0 3.542873 6.931898 5.064725 15 6 0 2.414141 8.001710 4.925904 16 6 0 1.062398 7.494032 4.595302 17 6 0 0.109792 8.335874 4.151096 18 6 0 0.327125 9.769116 4.247140 19 6 0 1.611754 10.168305 4.193290 20 6 0 2.643297 9.340757 4.360045 21 6 0 3.073877 7.582662 6.296115 22 6 0 2.299755 6.919812 7.366343 23 6 0 1.022809 5.519426 8.877784 24 6 0 1.327073 6.766040 9.352728 25 6 0 0.954272 7.320381 10.668123 26 6 0 0.241038 6.558352 11.603404 27 6 0 -0.105508 7.092102 12.834205 28 6 0 0.262363 8.406722 13.145973 29 6 0 0.975668 9.178385 12.222425 30 6 0 1.316678 8.633844 10.993378 31 6 0 -0.094536 8.965119 14.422066 32 1 0 4.195739 5.673652 0.401744 33 1 0 5.998569 8.836175 2.433837 34 1 0 0.841148 6.442069 4.726854 35 1 0 -0.509952 10.399767 4.541503 36 1 0 3.695264 8.382470 6.686664 37 1 0 0.469848 4.725176 9.357383 38 1 0 -0.047631 5.538344 11.374923 39 1 0 -0.657247 6.498893 13.554557 40 1 0 1.257492 10.195588 12.470258 41 1 0 1.868521 9.222140 10.270193 42 1 0 5.320266 8.165781 4.818332 43 1 0 5.591573 6.411132 4.944991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826296 4.925289 4.195807 0.000000 5 H 3.701050 5.049981 4.280758 0.977937 0.000000 6 N 7.612920 7.005547 3.892625 4.855450 4.168496 7 N 5.593535 5.932038 3.868753 2.773197 1.977615 8 N 5.646225 6.164796 2.860034 2.972226 2.558476 9 N 2.566861 5.628017 5.364740 4.193959 5.144248 10 N 9.353954 11.733125 12.328664 11.738347 12.701266 11 C 6.848806 6.458163 4.317227 4.052204 3.211437 12 C 6.916419 6.801463 2.896105 4.281316 3.817225 13 C 4.688256 6.135753 2.740762 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677947 3.694895 2.419539 2.480665 2.911815 16 C 3.537947 2.338481 3.598082 2.802450 3.115091 17 C 4.645222 1.341892 3.986075 4.126239 4.326285 18 C 5.578227 2.406737 3.566595 5.044503 5.285708 19 C 5.778941 3.573664 2.345466 4.841785 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003525 4.684464 2.898243 3.849465 23 C 1.713995 5.962881 7.067590 4.494021 5.398829 24 C 2.543326 6.133001 6.678329 4.928693 5.885632 25 C 3.989335 7.157522 7.739608 6.384867 7.345249 26 C 4.701210 7.992296 9.068491 7.349979 8.294774 27 C 6.077617 9.085675 10.119872 8.684348 9.636418 28 C 6.764862 9.421972 10.018458 9.154038 10.116560 29 C 6.303063 8.735588 8.842058 8.410841 9.366016 30 C 4.986522 7.592621 7.623019 7.025032 7.979302 31 C 8.198426 10.685956 11.282778 10.584800 11.547622 32 H 7.361258 6.702791 5.274279 4.631971 3.698247 33 H 7.418200 7.313770 2.690168 4.967033 4.657761 34 H 2.936421 2.588765 4.475949 2.434721 2.754398 35 H 6.195024 2.678911 4.498645 6.013080 6.304042 36 H 3.745096 5.612075 3.074448 3.328886 4.064845 37 H 2.443464 6.553609 8.098392 5.259965 6.107173 38 H 4.422869 7.964353 9.393440 7.204408 8.114971 39 H 6.775225 9.823977 11.130203 9.478393 10.416750 40 H 7.130894 9.243827 8.997291 9.030889 9.970241 41 H 4.923903 7.213801 6.708885 6.577542 7.506561 42 H 5.270354 6.515868 2.260061 3.356429 3.554593 43 H 4.715474 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142173 0.000000 10 N 15.677853 14.227929 13.666034 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190169 14.592502 13 C 3.609396 2.432173 1.454960 4.901579 12.346243 14 C 4.488021 2.864527 2.437793 3.775502 11.376214 15 C 4.914451 3.691265 3.263632 3.600253 10.980297 16 C 5.553891 4.179604 4.191765 4.008184 11.117365 17 C 6.119515 5.106743 5.110170 4.809178 11.360764 18 C 6.358511 5.761491 5.465201 5.082003 11.230666 19 C 5.574313 5.236762 4.669584 5.043453 11.456485 20 C 4.685060 4.160970 3.461658 4.531474 11.495194 21 C 5.774449 4.321811 3.753370 2.410111 9.954337 22 C 7.084558 5.388694 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250323 1.377926 6.863754 25 C 10.627512 8.973880 8.577433 2.459728 5.388565 26 C 11.808511 10.038843 9.751521 3.744387 4.831427 27 C 13.041856 11.339738 10.985194 4.881884 3.509013 28 C 13.211165 11.681261 11.179219 5.072238 2.595965 29 C 12.177708 10.791404 10.181886 4.223541 3.509220 30 C 10.850308 9.416965 8.840331 2.836811 4.832661 31 C 14.571949 13.089493 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167715 33 H 2.153213 3.226270 2.128752 7.333263 14.507216 34 H 5.896952 4.200258 4.475867 4.094445 11.194426 35 H 7.396374 6.845252 6.545859 5.496652 10.953428 36 H 6.014776 4.867765 4.026809 2.570906 9.720131 37 H 10.053729 8.028206 8.068578 3.351863 7.735411 38 H 11.853031 9.956603 9.808081 4.102394 5.634195 39 H 13.955065 12.182300 11.894910 5.848328 3.488703 40 H 12.495271 11.265383 10.552936 4.856231 3.489182 41 H 10.070034 8.785533 8.104062 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128560 43 H 4.146495 2.796509 2.086466 5.128390 12.452102 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122179 2.682956 1.561347 0.000000 16 C 5.024212 5.056562 3.890636 2.586331 1.481298 17 C 5.714558 5.736355 4.980063 3.819936 2.453980 18 C 6.258330 5.850912 5.294313 4.365694 2.817815 19 C 5.702977 4.905119 4.481224 3.868197 2.423775 20 C 4.781374 3.851012 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797182 8.378070 6.037305 4.829519 4.722856 25 C 10.196038 9.647580 7.316278 6.184646 5.963933 26 C 11.282384 10.877391 8.511703 7.334574 7.169007 27 C 12.573997 12.067740 9.713651 8.584938 8.349684 28 C 12.880817 12.162912 9.875588 8.845531 8.506686 29 C 11.952308 11.086735 8.876147 7.929054 7.529474 30 C 10.587399 9.782272 7.545840 6.557552 6.198246 31 C 14.279608 13.501052 11.237146 10.243269 9.869078 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138243 5.499736 4.171004 2.766480 2.224051 35 H 7.320243 6.898261 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022081 5.721889 5.844138 38 H 11.212664 10.999968 8.625063 7.392720 7.329279 39 H 13.427758 13.012471 10.638092 9.481864 9.281461 40 H 12.381024 11.361391 9.251347 8.409313 7.941549 41 H 9.910309 8.963281 6.817154 5.928369 5.508954 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064914 3.639399 2.650409 22 C 3.088600 4.139925 4.662535 4.592855 3.875155 23 C 4.715961 5.577415 6.323505 6.625965 6.135024 24 C 4.820076 5.568045 6.007112 6.186781 5.769619 25 C 6.076266 6.649513 6.900627 7.103972 6.835684 26 C 7.117838 7.662487 8.026895 8.355861 8.122738 27 C 8.330971 8.774378 9.005069 9.331529 9.188241 28 C 8.636379 8.996450 9.002752 9.223588 9.150618 29 C 7.811374 8.161245 8.023387 8.114897 8.038928 30 C 6.503784 6.954293 6.912293 6.977309 6.801526 31 C 10.003394 10.292256 10.215348 10.439681 10.434611 32 H 5.542340 6.151424 6.821002 6.422982 5.614791 33 H 5.553293 6.154426 6.026916 4.910640 3.901631 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540316 6.346039 7.181664 7.589431 7.141489 38 H 7.142838 7.748202 8.297299 8.704364 8.420686 39 H 9.176913 9.611864 9.914200 10.307583 10.173929 40 H 8.327748 8.601407 8.286563 8.284591 8.272046 41 H 5.986700 6.428215 6.241174 6.155479 5.961896 42 H 4.316298 5.255775 5.275263 4.260732 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324842 9.051769 9.462699 10.891160 33 H 5.004229 6.456259 8.791101 8.601127 9.774765 34 H 2.957805 3.053306 4.256113 4.662595 6.006906 35 H 4.884524 5.290015 6.705999 6.302898 7.011566 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202066 7.348242 43 H 3.088173 4.117981 6.093899 6.143295 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231735 13.614569 12.742861 11.368133 33 H 11.064294 12.184794 12.158880 11.007410 9.758421 34 H 6.903666 8.188275 8.664665 7.980545 6.655775 35 H 8.074089 8.937177 8.865981 7.918043 6.934101 36 H 6.279603 7.341878 7.314921 6.218868 4.926322 37 H 2.908178 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626679 9.738893 9.746284 8.644159 7.374212 43 H 8.543088 9.755006 9.981932 9.051260 7.732927 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448427 4.169070 0.000000 34 H 10.061731 5.527234 6.130958 0.000000 35 H 9.992813 7.849669 7.017686 4.186072 0.000000 36 H 8.633569 6.862098 4.857736 3.968877 5.133717 37 H 6.629227 9.746043 9.767423 4.952514 7.506910 38 H 4.585855 11.765847 11.286064 6.767826 8.398977 39 H 2.674226 14.043824 13.169403 8.954148 9.822100 40 H 2.674246 13.218556 11.182824 8.615251 8.125928 41 H 4.599750 10.742160 8.866496 6.285929 6.313623 42 H 11.053992 5.194374 2.568139 4.800213 6.249702 43 H 11.343264 4.809711 3.514594 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639133 2.235955 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.532999 6.343167 4.959135 4.302033 0.000000 41 H 4.108980 4.797102 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871676 10.715914 8.898214 43 H 3.242774 6.967332 8.596883 10.638612 9.472909 41 42 43 41 H 0.000000 42 H 6.538596 0.000000 43 H 7.079595 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276409 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669590659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000015 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2752 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2753 147. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000443 -0.000000055 -0.000001123 2 9 0.000000267 0.000002067 -0.000000052 3 9 0.000000612 0.000001127 0.000001059 4 8 -0.000000274 0.000000856 -0.000000825 5 1 -0.000000206 0.000001158 -0.000001013 6 7 0.000000329 0.000002180 0.000000061 7 7 0.000000030 0.000001760 -0.000000566 8 7 0.000000097 0.000001202 -0.000000036 9 7 -0.000000080 -0.000000726 -0.000000044 10 7 -0.000000189 -0.000003572 0.000000724 11 6 0.000000127 0.000002265 -0.000000442 12 6 0.000000357 0.000001631 0.000000448 13 6 0.000000052 0.000000634 -0.000000039 14 6 0.000000026 0.000000502 -0.000000233 15 6 0.000000256 0.000000910 0.000000251 16 6 0.000000081 0.000001292 -0.000000133 17 6 0.000000345 0.000001831 0.000000207 18 6 0.000000528 0.000001498 0.000000945 19 6 0.000000531 0.000001477 0.000001175 20 6 0.000000552 0.000001067 0.000000880 21 6 -0.000000036 0.000000084 0.000000073 22 6 -0.000000138 -0.000000222 -0.000000316 23 6 -0.000000531 -0.000000764 -0.000001071 24 6 -0.000000293 -0.000000998 -0.000000488 25 6 -0.000000290 -0.000001552 -0.000000189 26 6 -0.000000541 -0.000001876 -0.000000551 27 6 -0.000000448 -0.000002253 -0.000000364 28 6 -0.000000258 -0.000002580 0.000000328 29 6 -0.000000083 -0.000002368 0.000000785 30 6 -0.000000040 -0.000001731 0.000000464 31 6 -0.000000164 -0.000003183 0.000000332 32 1 0.000000057 0.000002697 -0.000000790 33 1 0.000000531 0.000001442 0.000000830 34 1 -0.000000080 0.000001271 -0.000000623 35 1 0.000000733 0.000001620 0.000001139 36 1 0.000000166 -0.000000187 0.000000463 37 1 -0.000000697 -0.000000828 -0.000001445 38 1 -0.000000687 -0.000001701 -0.000001140 39 1 -0.000000639 -0.000002613 -0.000000727 40 1 0.000000170 -0.000002488 0.000001174 41 1 0.000000126 -0.000001549 0.000000749 42 1 0.000000236 0.000000391 0.000000471 43 1 -0.000000090 0.000000284 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 131 DE= 1.82D-11 DEPred=-6.32D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00169 0.00241 0.00292 0.00726 Eigenvalues --- 0.01047 0.01190 0.01528 0.01578 0.01695 Eigenvalues --- 0.01816 0.01888 0.01933 0.02002 0.02070 Eigenvalues --- 0.02095 0.02123 0.02145 0.02172 0.02185 Eigenvalues --- 0.02193 0.02208 0.02226 0.02343 0.02400 Eigenvalues --- 0.02445 0.02518 0.02567 0.02670 0.02828 Eigenvalues --- 0.03223 0.03412 0.04313 0.05318 0.05504 Eigenvalues --- 0.05740 0.05888 0.06704 0.06751 0.07438 Eigenvalues --- 0.07682 0.08315 0.09137 0.09895 0.12249 Eigenvalues --- 0.13215 0.14272 0.15488 0.15638 0.15841 Eigenvalues --- 0.15996 0.16005 0.16021 0.16088 0.16196 Eigenvalues --- 0.16863 0.17251 0.17967 0.19352 0.20383 Eigenvalues --- 0.21872 0.22195 0.22734 0.22897 0.23745 Eigenvalues --- 0.23942 0.24124 0.24503 0.24923 0.24945 Eigenvalues --- 0.25205 0.25878 0.26945 0.28451 0.28603 Eigenvalues --- 0.29842 0.30029 0.31323 0.32331 0.32549 Eigenvalues --- 0.33023 0.33642 0.34432 0.34627 0.35009 Eigenvalues --- 0.35054 0.35268 0.35323 0.35404 0.35424 Eigenvalues --- 0.35458 0.35581 0.35681 0.35971 0.36071 Eigenvalues --- 0.36217 0.37524 0.38663 0.39953 0.42345 Eigenvalues --- 0.42633 0.43542 0.45815 0.46080 0.46417 Eigenvalues --- 0.46880 0.47792 0.48715 0.49339 0.50076 Eigenvalues --- 0.51290 0.51958 0.52459 0.53231 0.54288 Eigenvalues --- 0.55623 0.56942 0.57316 0.58797 0.61212 Eigenvalues --- 0.64785 0.68572 1.29758 Eigenvalue 1 is 4.04D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.49278 -0.48780 -0.46314 -0.45816 -0.10502 D77 D76 D79 D78 D80 1 -0.09557 -0.09486 -0.09167 -0.08541 -0.08152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.10140869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29044 0.70956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 -0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00000 -0.00001 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00000 -0.00001 -0.00001 3.01608 D77 1.20740 -0.00000 0.00000 -0.00001 -0.00001 1.20739 D78 -1.94717 -0.00000 0.00000 -0.00001 -0.00001 -1.94718 D79 -2.72965 -0.00000 0.00000 -0.00001 -0.00001 -2.72966 D80 0.39897 -0.00000 0.00000 -0.00001 -0.00001 0.39896 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11814 -0.00000 -0.00002 0.00000 -0.00001 -3.11816 D86 0.02445 -0.00000 -0.00002 0.00000 -0.00001 0.02443 D87 0.02603 -0.00000 -0.00002 0.00000 -0.00001 0.02601 D88 -3.11457 -0.00000 -0.00002 0.00000 -0.00002 -3.11458 D89 -3.13902 0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.117355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662863 5.297853 7.303297 2 9 0 -1.115654 7.886313 3.839841 3 9 0 3.871851 9.625136 3.880088 4 8 0 3.127809 5.625986 4.908675 5 1 0 3.270945 5.387740 3.971065 6 7 0 5.252034 7.466612 0.949488 7 7 0 4.356821 6.058994 2.460684 8 7 0 4.951657 7.099790 3.082310 9 7 0 2.052675 7.546148 8.478878 10 7 0 -0.381752 9.414903 15.449825 11 6 0 4.559853 6.325037 1.182963 12 6 0 5.477014 7.928135 2.168053 13 6 0 4.940471 7.187622 4.534573 14 6 0 3.542870 6.931903 5.064726 15 6 0 2.414134 8.001711 4.925899 16 6 0 1.062394 7.494028 4.595294 17 6 0 0.109787 8.335865 4.151083 18 6 0 0.327115 9.769109 4.247125 19 6 0 1.611742 10.168301 4.193278 20 6 0 2.643287 9.340758 4.360037 21 6 0 3.073868 7.582668 6.296113 22 6 0 2.299746 6.919818 7.366341 23 6 0 1.022799 5.519432 8.877781 24 6 0 1.327067 6.766044 9.352727 25 6 0 0.954272 7.320383 10.668125 26 6 0 0.241023 6.558359 11.603399 27 6 0 -0.105517 7.092106 12.834202 28 6 0 0.262374 8.406718 13.145980 29 6 0 0.975693 9.178376 12.222438 30 6 0 1.316697 8.633838 10.993389 31 6 0 -0.094519 8.965112 14.422076 32 1 0 4.195764 5.673639 0.401752 33 1 0 5.998563 8.836183 2.433839 34 1 0 0.841148 6.442064 4.726846 35 1 0 -0.509966 10.399757 4.541485 36 1 0 3.695252 8.382478 6.686662 37 1 0 0.469838 4.725182 9.357380 38 1 0 -0.047663 5.538357 11.374910 39 1 0 -0.657268 6.498901 13.554549 40 1 0 1.257533 10.195573 12.470279 41 1 0 1.868550 9.222129 10.270209 42 1 0 5.320258 8.165793 4.818334 43 1 0 5.591573 6.411145 4.945001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049984 4.280758 0.977937 0.000000 6 N 7.612919 7.005550 3.892627 4.855450 4.168494 7 N 5.593536 5.932044 3.868757 2.773197 1.977614 8 N 5.646226 6.164798 2.860035 2.972226 2.558474 9 N 2.566861 5.628027 5.364743 4.193959 5.144248 10 N 9.353954 11.733155 12.328672 11.738346 12.701266 11 C 6.848806 6.458170 4.317231 4.052203 3.211436 12 C 6.916419 6.801463 2.896105 4.281315 3.817224 13 C 4.688258 6.135754 2.740762 2.421653 2.518815 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677944 3.694895 2.419539 2.480665 2.911816 16 C 3.537941 2.338481 3.598082 2.802450 3.115093 17 C 4.645214 1.341892 3.986074 4.126239 4.326288 18 C 5.578220 2.406737 3.566595 5.044503 5.285711 19 C 5.778935 3.573664 2.345466 4.841785 5.065185 20 C 5.095987 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003526 4.684466 2.898243 3.849466 23 C 1.713995 5.962881 7.067591 4.494021 5.398830 24 C 2.543326 6.133010 6.678332 4.928692 5.885633 25 C 3.989335 7.157537 7.739613 6.384866 7.345250 26 C 4.701210 7.992300 9.068493 7.349978 8.294775 27 C 6.077617 9.085686 10.119875 8.684348 9.636419 28 C 6.764862 9.421996 10.018465 9.154037 10.116561 29 C 6.303063 8.735623 8.842066 8.410839 9.366016 30 C 4.986522 7.592653 7.623027 7.025031 7.979303 31 C 8.198426 10.685983 11.282785 10.584799 11.547622 32 H 7.361259 6.702801 5.274284 4.631971 3.698246 33 H 7.418200 7.313767 2.690165 4.967032 4.657759 34 H 2.936415 2.588765 4.475948 2.434721 2.754400 35 H 6.195015 2.678912 4.498645 6.013080 6.304045 36 H 3.745097 5.612075 3.074450 3.328886 4.064844 37 H 2.443464 6.553607 8.098393 5.259965 6.107174 38 H 4.422869 7.964343 9.393440 7.204408 8.114972 39 H 6.775225 9.823980 11.130205 9.478393 10.416751 40 H 7.130894 9.243871 8.997302 9.030887 9.970242 41 H 4.923903 7.213842 6.708896 6.577540 7.506562 42 H 5.270356 6.515867 2.260060 3.356429 3.554592 43 H 4.715478 6.955889 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142172 0.000000 10 N 15.677855 14.227929 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592500 13 C 3.609396 2.432173 1.454960 4.901576 12.346236 14 C 4.488021 2.864528 2.437794 3.775502 11.376213 15 C 4.914453 3.691269 3.263633 3.600257 10.980305 16 C 5.553893 4.179609 4.191766 4.008192 11.117381 17 C 6.119519 5.106750 5.110172 4.809187 11.360787 18 C 6.358516 5.761498 5.465203 5.082012 11.230691 19 C 5.574318 5.236769 4.669587 5.043459 11.456503 20 C 4.685063 4.160975 3.461660 4.531479 11.495206 21 C 5.774450 4.321813 3.753370 2.410111 9.954337 22 C 7.084559 5.388696 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561719 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577431 2.459728 5.388565 26 C 11.808512 10.038844 9.751521 3.744387 4.831427 27 C 13.041857 11.339738 10.985193 4.881884 3.509013 28 C 13.211166 11.681261 11.179217 5.072238 2.595965 29 C 12.177710 10.791405 10.181883 4.223541 3.509220 30 C 10.850310 9.416965 8.840328 2.836811 4.832661 31 C 14.571951 13.089494 12.551239 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167721 33 H 2.153213 3.226270 2.128752 7.333261 14.507213 34 H 5.896952 4.200261 4.475867 4.094453 11.194442 35 H 7.396379 6.845260 6.545861 5.496661 10.953458 36 H 6.014777 4.867766 4.026809 2.570904 9.720128 37 H 10.053729 8.028206 8.068578 3.351863 7.735410 38 H 11.853032 9.956604 9.808082 4.102394 5.634195 39 H 13.955065 12.182300 11.894910 5.848328 3.488703 40 H 12.495274 11.265383 10.552932 4.856231 3.489182 41 H 10.070037 8.785534 8.104058 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128552 43 H 4.146495 2.796507 2.086466 5.128384 12.452088 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122179 2.682956 1.561347 0.000000 16 C 5.024217 5.056561 3.890636 2.586331 1.481298 17 C 5.714565 5.736356 4.980064 3.819936 2.453980 18 C 6.258338 5.850914 5.294314 4.365695 2.817815 19 C 5.702985 4.905121 4.481224 3.868197 2.423774 20 C 4.781380 3.851013 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596784 1.469616 1.577444 22 C 6.610296 6.175267 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037302 4.829518 4.722858 25 C 10.196040 9.647579 7.316274 6.184645 5.963938 26 C 11.282385 10.877391 8.511702 7.334574 7.169008 27 C 12.573999 12.067739 9.713648 8.584938 8.349687 28 C 12.880820 12.162911 9.875582 8.845530 8.506693 29 C 11.952312 11.086733 8.876138 7.929053 7.529484 30 C 10.587402 9.782270 7.545832 6.557551 6.198257 31 C 14.279611 13.501051 11.237139 10.243268 9.869086 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872350 4.071643 4.444641 34 H 5.138246 5.499735 4.171004 2.766479 2.224052 35 H 7.320251 6.898262 6.326541 5.359596 3.801153 36 H 5.938965 4.878414 2.758575 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721890 5.844138 38 H 11.212665 10.999968 8.625065 7.392721 7.329276 39 H 13.427759 13.012471 10.638090 9.481864 9.281462 40 H 12.381029 11.361388 9.251336 8.409311 7.941563 41 H 9.910313 8.963279 6.817143 5.928367 5.508968 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064914 3.639399 2.650409 22 C 3.088601 4.139926 4.662535 4.592855 3.875156 23 C 4.715961 5.577415 6.323504 6.625964 6.135024 24 C 4.820081 5.568052 6.007118 6.186785 5.769622 25 C 6.076275 6.649525 6.900639 7.103981 6.835690 26 C 7.117841 7.662490 8.026897 8.355863 8.122740 27 C 8.330977 8.774386 9.005077 9.331534 9.188245 28 C 8.636392 8.996470 9.002773 9.223603 9.150627 29 C 7.811394 8.161274 8.023418 8.114920 8.038942 30 C 6.503804 6.954320 6.912321 6.977330 6.801540 31 C 10.003409 10.292278 10.215371 10.439698 10.434622 32 H 5.542347 6.151434 6.821013 6.422992 5.614799 33 H 5.553290 6.154424 6.026914 4.910638 3.901629 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540315 6.346037 7.181662 7.589429 7.141488 38 H 7.142833 7.748194 8.297290 8.704357 8.420683 39 H 9.176915 9.611866 9.914202 10.307584 10.173930 40 H 8.327774 8.601444 8.286604 8.284621 8.272064 41 H 5.986726 6.428251 6.241214 6.155509 5.961915 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324844 9.051771 9.462702 10.891164 33 H 5.004228 6.456258 8.791100 8.601126 9.774763 34 H 2.957806 3.053308 4.256114 4.662602 6.006916 35 H 4.884524 5.290016 6.705998 6.302905 7.011580 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202063 7.348238 43 H 3.088172 4.117979 6.093898 6.143290 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912162 13.231738 13.614574 12.742867 11.368139 33 H 11.064293 12.184792 12.158876 11.007406 9.758417 34 H 6.903669 8.188282 8.664679 7.980564 6.655793 35 H 8.074091 8.937186 8.866005 7.918080 6.934135 36 H 6.279603 7.341877 7.314919 6.218864 4.926318 37 H 2.908177 4.245192 5.286799 5.319340 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626678 9.738890 9.746277 8.644150 7.374203 43 H 8.543086 9.755001 9.981920 9.051243 7.732912 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061746 5.527239 6.130956 0.000000 35 H 9.992842 7.849680 7.017684 4.186072 0.000000 36 H 8.633566 6.862100 4.857735 3.968878 5.133717 37 H 6.629227 9.746044 9.767422 4.952514 7.506908 38 H 4.585855 11.765848 11.286064 6.767823 8.398966 39 H 2.674226 14.043826 13.169402 8.954151 9.822102 40 H 2.674246 13.218564 11.182819 8.615274 8.125978 41 H 4.599750 10.742167 8.866491 6.285952 6.313670 42 H 11.053985 5.194374 2.568139 4.800212 6.249700 43 H 11.343251 4.809710 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639134 2.235954 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.532994 6.343168 4.959135 4.302032 0.000000 41 H 4.108974 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871678 10.715913 8.898202 43 H 3.242772 6.967332 8.596887 10.638610 9.472888 41 42 43 41 H 0.000000 42 H 6.538583 0.000000 43 H 7.079574 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276404 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665520422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000000 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2829 1701. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000465 -0.000000084 -0.000001108 2 9 0.000000226 0.000002078 -0.000000072 3 9 0.000000553 0.000001109 0.000001086 4 8 -0.000000236 0.000000745 -0.000000878 5 1 -0.000000238 0.000001184 -0.000000966 6 7 0.000000349 0.000002255 0.000000186 7 7 -0.000000032 0.000001664 -0.000000584 8 7 0.000000173 0.000001322 -0.000000065 9 7 -0.000000134 -0.000000711 -0.000000022 10 7 -0.000000196 -0.000003558 0.000000709 11 6 0.000000129 0.000002268 -0.000000473 12 6 0.000000367 0.000001608 0.000000342 13 6 0.000000078 0.000000593 -0.000000004 14 6 -0.000000014 0.000000620 -0.000000239 15 6 0.000000179 0.000000945 0.000000183 16 6 0.000000166 0.000001300 -0.000000099 17 6 0.000000310 0.000001646 0.000000239 18 6 0.000000612 0.000001656 0.000000898 19 6 0.000000769 0.000001326 0.000001211 20 6 0.000000419 0.000001148 0.000000830 21 6 0.000000046 0.000000133 0.000000055 22 6 -0.000000137 -0.000000265 -0.000000299 23 6 -0.000000516 -0.000000721 -0.000001057 24 6 -0.000000294 -0.000001009 -0.000000443 25 6 -0.000000284 -0.000001554 -0.000000217 26 6 -0.000000482 -0.000001867 -0.000000597 27 6 -0.000000464 -0.000002390 -0.000000379 28 6 -0.000000238 -0.000002583 0.000000285 29 6 -0.000000038 -0.000002291 0.000000670 30 6 -0.000000059 -0.000001771 0.000000434 31 6 -0.000000208 -0.000003147 0.000000503 32 1 0.000000037 0.000002705 -0.000000775 33 1 0.000000511 0.000001379 0.000000831 34 1 -0.000000086 0.000001289 -0.000000629 35 1 0.000000650 0.000001645 0.000001176 36 1 0.000000159 -0.000000183 0.000000476 37 1 -0.000000697 -0.000000837 -0.000001464 38 1 -0.000000667 -0.000001700 -0.000001110 39 1 -0.000000620 -0.000002620 -0.000000694 40 1 0.000000137 -0.000002460 0.000001175 41 1 0.000000090 -0.000001537 0.000000756 42 1 0.000000244 0.000000395 0.000000471 43 1 -0.000000100 0.000000277 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000016 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 132 DE= -5.91D-12 DEPred=-1.12D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00185 0.00199 0.00231 0.00615 Eigenvalues --- 0.01003 0.01110 0.01529 0.01579 0.01708 Eigenvalues --- 0.01816 0.01886 0.01936 0.02013 0.02063 Eigenvalues --- 0.02089 0.02120 0.02144 0.02166 0.02181 Eigenvalues --- 0.02186 0.02208 0.02226 0.02330 0.02396 Eigenvalues --- 0.02439 0.02518 0.02571 0.02678 0.02827 Eigenvalues --- 0.03189 0.03416 0.04092 0.05373 0.05444 Eigenvalues --- 0.05743 0.05891 0.06683 0.06726 0.07426 Eigenvalues --- 0.07781 0.08317 0.09076 0.09875 0.12258 Eigenvalues --- 0.13174 0.14376 0.15345 0.15569 0.15840 Eigenvalues --- 0.15993 0.16006 0.16023 0.16081 0.16185 Eigenvalues --- 0.16797 0.17265 0.17967 0.19070 0.20449 Eigenvalues --- 0.21846 0.22225 0.22723 0.22817 0.23585 Eigenvalues --- 0.23810 0.24113 0.24504 0.24910 0.24963 Eigenvalues --- 0.25161 0.25894 0.27087 0.28457 0.28598 Eigenvalues --- 0.29710 0.30001 0.31174 0.32347 0.32413 Eigenvalues --- 0.33001 0.33641 0.34424 0.34650 0.35010 Eigenvalues --- 0.35057 0.35269 0.35325 0.35403 0.35425 Eigenvalues --- 0.35457 0.35577 0.35677 0.35968 0.36067 Eigenvalues --- 0.36214 0.37569 0.38826 0.39907 0.42327 Eigenvalues --- 0.42580 0.43412 0.45824 0.46124 0.46301 Eigenvalues --- 0.46718 0.47835 0.48507 0.48972 0.49418 Eigenvalues --- 0.51232 0.51886 0.52465 0.53151 0.54323 Eigenvalues --- 0.55609 0.56929 0.57706 0.58776 0.61242 Eigenvalues --- 0.64777 0.68756 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.80652918D-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: 0.74975 0.25025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 0.00000 0.00000 0.15227 D25 -1.92465 -0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 0.00000 -0.00000 0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00000 0.00000 0.00001 -0.11253 D76 3.01608 0.00000 0.00000 0.00000 0.00001 3.01609 D77 1.20739 0.00000 0.00000 0.00000 0.00000 1.20739 D78 -1.94718 0.00000 0.00000 0.00000 0.00000 -1.94717 D79 -2.72966 0.00000 0.00000 0.00000 0.00000 -2.72965 D80 0.39896 0.00000 0.00000 0.00000 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11816 0.00000 0.00000 -0.00000 0.00000 -3.11815 D86 0.02443 0.00000 0.00000 -0.00000 0.00000 0.02444 D87 0.02601 0.00000 0.00000 -0.00000 0.00000 0.02602 D88 -3.11458 0.00000 0.00000 -0.00000 0.00000 -3.11458 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000006 0.000004 NO Predicted change in Energy=-1.400899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297849 7.303300 2 9 0 -1.115653 7.886318 3.839850 3 9 0 3.871855 9.625135 3.880090 4 8 0 3.127809 5.625984 4.908673 5 1 0 3.270943 5.387740 3.971063 6 7 0 5.252028 7.466613 0.949485 7 7 0 4.356815 6.058995 2.460681 8 7 0 4.951655 7.099789 3.082307 9 7 0 2.052678 7.546146 8.478879 10 7 0 -0.381765 9.414908 15.449817 11 6 0 4.559845 6.325040 1.182959 12 6 0 5.477012 7.928134 2.168051 13 6 0 4.940472 7.187618 4.534571 14 6 0 3.542872 6.931901 5.064725 15 6 0 2.414137 8.001710 4.925902 16 6 0 1.062396 7.494030 4.595299 17 6 0 0.109789 8.335869 4.151091 18 6 0 0.327119 9.769112 4.247133 19 6 0 1.611746 10.168303 4.193284 20 6 0 2.643291 9.340758 4.360040 21 6 0 3.073873 7.582666 6.296114 22 6 0 2.299752 6.919815 7.366342 23 6 0 1.022806 5.519428 8.877783 24 6 0 1.327071 6.766042 9.352728 25 6 0 0.954273 7.320382 10.668124 26 6 0 0.241027 6.558357 11.603400 27 6 0 -0.105516 7.092105 12.834202 28 6 0 0.262368 8.406720 13.145976 29 6 0 0.975684 9.178379 12.222433 30 6 0 1.316691 8.633840 10.993385 31 6 0 -0.094528 8.965116 14.422071 32 1 0 4.195752 5.673644 0.401748 33 1 0 5.998564 8.836180 2.433837 34 1 0 0.841148 6.442067 4.726851 35 1 0 -0.509960 10.399762 4.541495 36 1 0 3.695258 8.382475 6.686663 37 1 0 0.469846 4.725178 9.357382 38 1 0 -0.047653 5.538353 11.374913 39 1 0 -0.657264 6.498900 13.554549 40 1 0 1.257518 10.195578 12.470271 41 1 0 1.868542 9.222132 10.270204 42 1 0 5.320261 8.165788 4.818332 43 1 0 5.591573 6.411140 4.944996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943347 5.282077 0.000000 4 O 2.826296 4.925289 4.195807 0.000000 5 H 3.701050 5.049984 4.280758 0.977937 0.000000 6 N 7.612919 7.005550 3.892626 4.855450 4.168494 7 N 5.593535 5.932043 3.868755 2.773197 1.977614 8 N 5.646225 6.164798 2.860035 2.972226 2.558475 9 N 2.566861 5.628021 5.364742 4.193959 5.144248 10 N 9.353954 11.733137 12.328668 11.738346 12.701266 11 C 6.848806 6.458168 4.317230 4.052203 3.211436 12 C 6.916419 6.801463 2.896105 4.281315 3.817224 13 C 4.688257 6.135754 2.740762 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677946 3.694895 2.419539 2.480665 2.911816 16 C 3.537944 2.338481 3.598082 2.802450 3.115093 17 C 4.645218 1.341892 3.986074 4.126239 4.326288 18 C 5.578224 2.406737 3.566595 5.044503 5.285710 19 C 5.778938 3.573664 2.345466 4.841785 5.065184 20 C 5.095989 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003525 4.684465 2.898243 3.849465 23 C 1.713995 5.962880 7.067591 4.494021 5.398829 24 C 2.543326 6.133004 6.678331 4.928693 5.885633 25 C 3.989335 7.157528 7.739611 6.384866 7.345250 26 C 4.701210 7.992294 9.068492 7.349979 8.294775 27 C 6.077617 9.085676 10.119873 8.684348 9.636418 28 C 6.764862 9.421982 10.018462 9.154038 10.116561 29 C 6.303063 8.735605 8.842063 8.410840 9.366016 30 C 4.986522 7.592638 7.623024 7.025031 7.979303 31 C 8.198426 10.685967 11.282782 10.584800 11.547622 32 H 7.361258 6.702798 5.274282 4.631970 3.698246 33 H 7.418200 7.313768 2.690166 4.967032 4.657760 34 H 2.936418 2.588765 4.475948 2.434721 2.754400 35 H 6.195020 2.678911 4.498645 6.013080 6.304045 36 H 3.745097 5.612075 3.074450 3.328886 4.064845 37 H 2.443464 6.553608 8.098393 5.259965 6.107173 38 H 4.422869 7.964342 9.393439 7.204408 8.114971 39 H 6.775225 9.823972 11.130203 9.478393 10.416751 40 H 7.130894 9.243851 8.997298 9.030888 9.970242 41 H 4.923903 7.213825 6.708892 6.577541 7.506562 42 H 5.270355 6.515868 2.260060 3.356429 3.554592 43 H 4.715476 6.955889 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142173 0.000000 10 N 15.677854 14.227929 13.666033 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190169 14.592501 13 C 3.609396 2.432173 1.454960 4.901578 12.346240 14 C 4.488021 2.864527 2.437793 3.775502 11.376214 15 C 4.914452 3.691267 3.263633 3.600255 10.980300 16 C 5.553892 4.179607 4.191766 4.008187 11.117372 17 C 6.119518 5.106747 5.110172 4.809181 11.360774 18 C 6.358515 5.761495 5.465202 5.082007 11.230677 19 C 5.574316 5.236766 4.669586 5.043456 11.456493 20 C 4.685062 4.160973 3.461659 4.531477 11.495200 21 C 5.774449 4.321812 3.753370 2.410111 9.954337 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577432 2.459728 5.388565 26 C 11.808511 10.038844 9.751522 3.744387 4.831427 27 C 13.041856 11.339738 10.985194 4.881884 3.509013 28 C 13.211166 11.681261 11.179218 5.072238 2.595965 29 C 12.177709 10.791404 10.181885 4.223541 3.509220 30 C 10.850310 9.416965 8.840330 2.836811 4.832661 31 C 14.571950 13.089494 12.551241 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167718 33 H 2.153213 3.226270 2.128752 7.333263 14.507215 34 H 5.896952 4.200260 4.475867 4.094448 11.194432 35 H 7.396377 6.845257 6.545860 5.496656 10.953441 36 H 6.014777 4.867765 4.026809 2.570905 9.720129 37 H 10.053729 8.028206 8.068578 3.351863 7.735410 38 H 11.853031 9.956603 9.808082 4.102394 5.634195 39 H 13.955065 12.182300 11.894910 5.848328 3.488703 40 H 12.495273 11.265383 10.552934 4.856231 3.489182 41 H 10.070036 8.785533 8.104060 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945772 12.128556 43 H 4.146495 2.796508 2.086466 5.128387 12.452095 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024216 5.056562 3.890636 2.586331 1.481298 17 C 5.714563 5.736356 4.980064 3.819936 2.453980 18 C 6.258335 5.850913 5.294314 4.365695 2.817815 19 C 5.702982 4.905120 4.481224 3.868197 2.423774 20 C 4.781378 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797183 8.378070 6.037304 4.829519 4.722857 25 C 10.196039 9.647579 7.316276 6.184646 5.963936 26 C 11.282384 10.877391 8.511703 7.334574 7.169006 27 C 12.573998 12.067740 9.713650 8.584938 8.349685 28 C 12.880818 12.162912 9.875585 8.845531 8.506690 29 C 11.952311 11.086734 8.876142 7.929054 7.529479 30 C 10.587401 9.782271 7.545835 6.557552 6.198252 31 C 14.279610 13.501052 11.237143 10.243269 9.869082 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138246 5.499736 4.171004 2.766479 2.224052 35 H 7.320248 6.898262 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721889 5.844138 38 H 11.212664 10.999968 8.625066 7.392721 7.329276 39 H 13.427758 13.012471 10.638092 9.481864 9.281460 40 H 12.381027 11.361390 9.251341 8.409312 7.941557 41 H 9.910311 8.963280 6.817147 5.928368 5.508963 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088600 4.139925 4.662535 4.592855 3.875155 23 C 4.715961 5.577415 6.323504 6.625965 6.135025 24 C 4.820078 5.568048 6.007115 6.186783 5.769621 25 C 6.076270 6.649518 6.900632 7.103976 6.835688 26 C 7.117837 7.662485 8.026893 8.355860 8.122738 27 C 8.330971 8.774379 9.005070 9.331530 9.188242 28 C 8.636384 8.996459 9.002761 9.223595 9.150623 29 C 7.811384 8.161260 8.023404 8.114910 8.038936 30 C 6.503795 6.954307 6.912309 6.977321 6.801534 31 C 10.003400 10.292265 10.215358 10.439689 10.434616 32 H 5.542345 6.151431 6.821009 6.422988 5.614796 33 H 5.553291 6.154425 6.026915 4.910639 3.901630 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383883 3.707714 2.727290 37 H 5.540315 6.346038 7.181663 7.589430 7.141489 38 H 7.142832 7.748193 8.297290 8.704358 8.420683 39 H 9.176911 9.611860 9.914197 10.307581 10.173928 40 H 8.327762 8.601428 8.286586 8.284608 8.272057 41 H 5.986715 6.428236 6.241198 6.155497 5.961908 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324843 9.051770 9.462701 10.891162 33 H 5.004229 6.456259 8.791101 8.601127 9.774764 34 H 2.957805 3.053306 4.256113 4.662598 6.006909 35 H 4.884524 5.290016 6.705999 6.302901 7.011572 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202065 7.348240 43 H 3.088172 4.117980 6.093898 6.143292 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912160 13.231736 13.614572 12.742864 11.368136 33 H 11.064294 12.184793 12.158878 11.007409 9.758420 34 H 6.903665 8.188276 8.664671 7.980555 6.655784 35 H 8.074086 8.937178 8.865992 7.918063 6.934120 36 H 6.279603 7.341878 7.314920 6.218866 4.926320 37 H 2.908177 4.245192 5.286799 5.319340 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626679 9.738892 9.746281 8.644154 7.374207 43 H 8.543088 9.755005 9.981926 9.051251 7.732919 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061737 5.527237 6.130957 0.000000 35 H 9.992826 7.849676 7.017685 4.186072 0.000000 36 H 8.633567 6.862099 4.857736 3.968878 5.133717 37 H 6.629227 9.746043 9.767423 4.952514 7.506909 38 H 4.585855 11.765847 11.286065 6.767821 8.398966 39 H 2.674226 14.043824 13.169403 8.954146 9.822096 40 H 2.674246 13.218560 11.182821 8.615263 8.125956 41 H 4.599750 10.742164 8.866493 6.285942 6.313651 42 H 11.053988 5.194374 2.568139 4.800213 6.249701 43 H 11.343257 4.809711 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639134 2.235954 0.000000 39 H 8.346267 4.693898 2.458676 0.000000 40 H 6.532996 6.343168 4.959135 4.302032 0.000000 41 H 4.108976 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871678 10.715914 8.898207 43 H 3.242773 6.967332 8.596887 10.638613 9.472897 41 42 43 41 H 0.000000 42 H 6.538588 0.000000 43 H 7.079582 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667595245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1101. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000494 -0.000000107 -0.000001126 2 9 0.000000230 0.000002067 -0.000000086 3 9 0.000000519 0.000001082 0.000001094 4 8 -0.000000244 0.000000739 -0.000000872 5 1 -0.000000230 0.000001194 -0.000000960 6 7 0.000000379 0.000002245 0.000000192 7 7 -0.000000014 0.000001649 -0.000000581 8 7 0.000000161 0.000001358 -0.000000088 9 7 -0.000000082 -0.000000725 0.000000057 10 7 -0.000000163 -0.000003577 0.000000738 11 6 0.000000146 0.000002246 -0.000000480 12 6 0.000000322 0.000001630 0.000000363 13 6 0.000000071 0.000000598 -0.000000012 14 6 -0.000000014 0.000000601 -0.000000262 15 6 0.000000203 0.000000996 0.000000213 16 6 0.000000166 0.000001280 -0.000000076 17 6 0.000000276 0.000001606 0.000000223 18 6 0.000000669 0.000001738 0.000000872 19 6 0.000000793 0.000001189 0.000001202 20 6 0.000000421 0.000001257 0.000000828 21 6 0.000000034 0.000000148 0.000000059 22 6 -0.000000182 -0.000000269 -0.000000318 23 6 -0.000000518 -0.000000687 -0.000001057 24 6 -0.000000315 -0.000001009 -0.000000470 25 6 -0.000000287 -0.000001544 -0.000000220 26 6 -0.000000516 -0.000001852 -0.000000621 27 6 -0.000000465 -0.000002321 -0.000000357 28 6 -0.000000242 -0.000002600 0.000000307 29 6 -0.000000030 -0.000002324 0.000000723 30 6 -0.000000051 -0.000001788 0.000000442 31 6 -0.000000212 -0.000003151 0.000000421 32 1 0.000000063 0.000002688 -0.000000777 33 1 0.000000497 0.000001378 0.000000827 34 1 -0.000000088 0.000001268 -0.000000635 35 1 0.000000625 0.000001655 0.000001187 36 1 0.000000171 -0.000000177 0.000000480 37 1 -0.000000697 -0.000000829 -0.000001468 38 1 -0.000000689 -0.000001696 -0.000001126 39 1 -0.000000631 -0.000002615 -0.000000709 40 1 0.000000168 -0.000002475 0.000001182 41 1 0.000000109 -0.000001541 0.000000758 42 1 0.000000239 0.000000399 0.000000473 43 1 -0.000000098 0.000000277 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000045 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 34 35 36 37 38 39 133 DE= 2.77D-11 DEPred=-1.40D-12 R=-1.98D+01 Trust test=-1.98D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00168 0.00191 0.00293 0.00783 Eigenvalues --- 0.01076 0.01228 0.01534 0.01580 0.01717 Eigenvalues --- 0.01816 0.01907 0.01957 0.02012 0.02068 Eigenvalues --- 0.02097 0.02124 0.02145 0.02172 0.02186 Eigenvalues --- 0.02192 0.02207 0.02225 0.02336 0.02410 Eigenvalues --- 0.02450 0.02518 0.02568 0.02686 0.02866 Eigenvalues --- 0.03212 0.03414 0.04367 0.05319 0.05537 Eigenvalues --- 0.05733 0.05889 0.06711 0.06751 0.07437 Eigenvalues --- 0.07688 0.08326 0.09143 0.09968 0.12277 Eigenvalues --- 0.13221 0.14275 0.15482 0.15643 0.15836 Eigenvalues --- 0.15996 0.16005 0.16021 0.16085 0.16203 Eigenvalues --- 0.16842 0.17260 0.17972 0.19456 0.20379 Eigenvalues --- 0.21858 0.22197 0.22752 0.22898 0.23724 Eigenvalues --- 0.23889 0.24112 0.24508 0.24921 0.24942 Eigenvalues --- 0.25193 0.25883 0.26898 0.28379 0.28607 Eigenvalues --- 0.29863 0.30093 0.31325 0.32290 0.32507 Eigenvalues --- 0.33041 0.33642 0.34428 0.34615 0.35014 Eigenvalues --- 0.35063 0.35269 0.35327 0.35405 0.35424 Eigenvalues --- 0.35457 0.35581 0.35683 0.35969 0.36070 Eigenvalues --- 0.36213 0.37484 0.38622 0.39949 0.42339 Eigenvalues --- 0.42638 0.43550 0.45831 0.46135 0.46341 Eigenvalues --- 0.46865 0.47835 0.48688 0.49319 0.50178 Eigenvalues --- 0.51248 0.51947 0.52484 0.53188 0.54272 Eigenvalues --- 0.55604 0.56932 0.57439 0.58871 0.61279 Eigenvalues --- 0.64778 0.68650 1.29746 Eigenvalue 1 is 3.65D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.49262 -0.48763 -0.46302 -0.45803 -0.10595 D77 D76 D79 D78 D80 1 -0.09642 -0.09551 -0.09222 -0.08598 -0.08178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.37532164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25637 0.74363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15227 -0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00000 -0.00001 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00000 -0.00001 -0.00001 3.01608 D77 1.20739 -0.00000 -0.00000 -0.00001 -0.00001 1.20738 D78 -1.94717 -0.00000 -0.00000 -0.00001 -0.00001 -1.94718 D79 -2.72965 -0.00000 -0.00000 -0.00001 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00000 -0.00001 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11815 -0.00000 -0.00000 0.00000 0.00000 -3.11815 D86 0.02444 -0.00000 -0.00000 0.00000 0.00000 0.02444 D87 0.02602 -0.00000 -0.00000 0.00000 0.00000 0.02602 D88 -3.11458 -0.00000 -0.00000 0.00000 -0.00000 -3.11458 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000012 0.000004 NO Predicted change in Energy=-8.714684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662854 5.297858 7.303294 2 9 0 -1.115654 7.886311 3.839829 3 9 0 3.871851 9.625137 3.880087 4 8 0 3.127807 5.625987 4.908676 5 1 0 3.270946 5.387740 3.971067 6 7 0 5.252039 7.466610 0.949492 7 7 0 4.356826 6.058992 2.460687 8 7 0 4.951658 7.099790 3.082314 9 7 0 2.052671 7.546150 8.478878 10 7 0 -0.381740 9.414898 15.449832 11 6 0 4.559859 6.325034 1.182966 12 6 0 5.477016 7.928135 2.168057 13 6 0 4.940469 7.187623 4.534577 14 6 0 3.542868 6.931905 5.064726 15 6 0 2.414132 8.001712 4.925897 16 6 0 1.062393 7.494028 4.595289 17 6 0 0.109786 8.335864 4.151075 18 6 0 0.327113 9.769108 4.247115 19 6 0 1.611740 10.168301 4.193270 20 6 0 2.643286 9.340758 4.360033 21 6 0 3.073863 7.582671 6.296112 22 6 0 2.299741 6.919821 7.366339 23 6 0 1.022792 5.519436 8.877779 24 6 0 1.327063 6.766046 9.352727 25 6 0 0.954271 7.320383 10.668126 26 6 0 0.241025 6.558358 11.603401 27 6 0 -0.105512 7.092103 12.834206 28 6 0 0.262379 8.406715 13.145984 29 6 0 0.975696 9.178375 12.222441 30 6 0 1.316696 8.633838 10.993390 31 6 0 -0.094509 8.965108 14.422082 32 1 0 4.195773 5.673635 0.401755 33 1 0 5.998563 8.836184 2.433843 34 1 0 0.841146 6.442065 4.726841 35 1 0 -0.509969 10.399757 4.541472 36 1 0 3.695246 8.382482 6.686661 37 1 0 0.469829 4.725186 9.357377 38 1 0 -0.047661 5.538357 11.374912 39 1 0 -0.657260 6.498898 13.554554 40 1 0 1.257536 10.195571 12.470282 41 1 0 1.868547 9.222131 10.270210 42 1 0 5.320256 8.165795 4.818337 43 1 0 5.591570 6.411147 4.945007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943345 5.282077 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049984 4.280758 0.977937 0.000000 6 N 7.612919 7.005548 3.892627 4.855449 4.168494 7 N 5.593536 5.932045 3.868758 2.773198 1.977615 8 N 5.646226 6.164797 2.860035 2.972226 2.558474 9 N 2.566861 5.628035 5.364744 4.193959 5.144248 10 N 9.353954 11.733174 12.328675 11.738345 12.701266 11 C 6.848806 6.458170 4.317232 4.052203 3.211436 12 C 6.916419 6.801461 2.896104 4.281315 3.817223 13 C 4.688259 6.135753 2.740762 2.421653 2.518815 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677942 3.694895 2.419539 2.480665 2.911817 16 C 3.537938 2.338481 3.598082 2.802450 3.115094 17 C 4.645211 1.341892 3.986074 4.126239 4.326288 18 C 5.578218 2.406737 3.566595 5.044503 5.285711 19 C 5.778933 3.573664 2.345466 4.841785 5.065185 20 C 5.095986 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262763 2.399271 3.203498 22 C 1.743664 5.003528 4.684465 2.898243 3.849466 23 C 1.713995 5.962884 7.067591 4.494021 5.398830 24 C 2.543326 6.133017 6.678333 4.928692 5.885633 25 C 3.989335 7.157548 7.739614 6.384865 7.345250 26 C 4.701210 7.992314 9.068495 7.349978 8.294775 27 C 6.077617 9.085701 10.119877 8.684347 9.636418 28 C 6.764862 9.422013 10.018467 9.154036 10.116561 29 C 6.303063 8.735637 8.842069 8.410839 9.366016 30 C 4.986522 7.592665 7.623029 7.025030 7.979303 31 C 8.198426 10.686001 11.282788 10.584798 11.547622 32 H 7.361258 6.702801 5.274285 4.631971 3.698246 33 H 7.418199 7.313764 2.690163 4.967031 4.657759 34 H 2.936413 2.588765 4.475948 2.434721 2.754401 35 H 6.195013 2.678912 4.498645 6.013080 6.304046 36 H 3.745098 5.612076 3.074449 3.328886 4.064845 37 H 2.443464 6.553609 8.098393 5.259965 6.107173 38 H 4.422869 7.964356 9.393441 7.204407 8.114971 39 H 6.775225 9.823997 11.130207 9.478392 10.416750 40 H 7.130894 9.243886 8.997304 9.030886 9.970242 41 H 4.923903 7.213852 6.708897 6.577540 7.506562 42 H 5.270357 6.515867 2.260060 3.356429 3.554592 43 H 4.715480 6.955889 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142172 0.000000 10 N 15.677855 14.227930 13.666030 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411363 12 C 1.322316 2.198671 1.340903 7.190168 14.592499 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488021 2.864529 2.437794 3.775502 11.376213 15 C 4.914453 3.691271 3.263633 3.600259 10.980310 16 C 5.553892 4.179610 4.191766 4.008196 11.117390 17 C 6.119518 5.106751 5.110172 4.809193 11.360802 18 C 6.358515 5.761499 5.465203 5.082019 11.230708 19 C 5.574317 5.236770 4.669586 5.043464 11.456516 20 C 4.685063 4.160977 3.461660 4.531482 11.495213 21 C 5.774449 4.321814 3.753371 2.410111 9.954337 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767832 24 C 9.301106 7.561719 7.250321 1.377926 6.863753 25 C 10.627513 8.973881 8.577431 2.459728 5.388565 26 C 11.808512 10.038844 9.751520 3.744387 4.831427 27 C 13.041857 11.339738 10.985192 4.881884 3.509013 28 C 13.211167 11.681261 11.179216 5.072238 2.595965 29 C 12.177710 10.791405 10.181882 4.223541 3.509220 30 C 10.850310 9.416966 8.840328 2.836811 4.832661 31 C 14.571951 13.089494 12.551238 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167723 33 H 2.153213 3.226270 2.128752 7.333260 14.507210 34 H 5.896951 4.200262 4.475867 4.094457 11.194450 35 H 7.396377 6.845261 6.545861 5.496669 10.953479 36 H 6.014776 4.867766 4.026809 2.570903 9.720126 37 H 10.053729 8.028207 8.068578 3.351863 7.735410 38 H 11.853031 9.956604 9.808081 4.102394 5.634195 39 H 13.955065 12.182300 11.894908 5.848328 3.488703 40 H 12.495274 11.265384 10.552931 4.856231 3.489182 41 H 10.070037 8.785534 8.104058 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945768 12.128548 43 H 4.146495 2.796507 2.086466 5.128381 12.452080 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628707 4.122178 2.682956 1.561347 0.000000 16 C 5.024218 5.056560 3.890636 2.586331 1.481298 17 C 5.714565 5.736354 4.980064 3.819936 2.453980 18 C 6.258338 5.850912 5.294314 4.365695 2.817815 19 C 5.702985 4.905119 4.481224 3.868197 2.423774 20 C 4.781381 3.851012 3.153333 2.666161 1.471652 21 C 5.471206 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671953 23 C 8.507054 8.406088 6.082306 4.783850 4.869794 24 C 8.797184 8.378069 6.037301 4.829518 4.722860 25 C 10.196041 9.647578 7.316272 6.184645 5.963941 26 C 11.282386 10.877390 8.511699 7.334573 7.169011 27 C 12.574000 12.067738 9.713645 8.584937 8.349691 28 C 12.880821 12.162910 9.875579 8.845530 8.506698 29 C 11.952313 11.086732 8.876135 7.929053 7.529488 30 C 10.587403 9.782269 7.545830 6.557551 6.198260 31 C 14.279612 13.501050 11.237136 10.243268 9.869090 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872350 4.071642 4.444640 34 H 5.138246 5.499734 4.171004 2.766479 2.224052 35 H 7.320252 6.898261 6.326541 5.359597 3.801153 36 H 5.938965 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328297 7.022081 5.721890 5.844138 38 H 11.212665 10.999967 8.625063 7.392720 7.329279 39 H 13.427760 13.012470 10.638087 9.481863 9.281466 40 H 12.381030 11.361387 9.251333 8.409311 7.941567 41 H 9.910314 8.963278 6.817141 5.928367 5.508971 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064915 3.639399 2.650409 22 C 3.088602 4.139928 4.662538 4.592856 3.875156 23 C 4.715963 5.577417 6.323506 6.625966 6.135025 24 C 4.820086 5.568059 6.007125 6.186789 5.769625 25 C 6.076281 6.649535 6.900649 7.103988 6.835694 26 C 7.117848 7.662501 8.026909 8.355871 8.122745 27 C 8.330985 8.774398 9.005090 9.331544 9.188250 28 C 8.636401 8.996483 9.002787 9.223613 9.150633 29 C 7.811402 8.161286 8.023432 8.114930 8.038948 30 C 6.503810 6.954330 6.912333 6.977339 6.801544 31 C 10.003418 10.292292 10.215387 10.439710 10.434628 32 H 5.542348 6.151435 6.821014 6.422993 5.614800 33 H 5.553288 6.154421 6.026911 4.910635 3.901627 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383884 3.707714 2.727290 37 H 5.540316 6.346039 7.181663 7.589430 7.141489 38 H 7.142840 7.748204 8.297301 8.704365 8.420687 39 H 9.176923 9.611879 9.914216 10.307594 10.173936 40 H 8.327781 8.601457 8.286618 8.284632 8.272070 41 H 5.986732 6.428260 6.241224 6.155516 5.961919 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524523 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324845 9.051771 9.462703 10.891165 33 H 5.004227 6.456257 8.791099 8.601124 9.774761 34 H 2.957806 3.053309 4.256116 4.662606 6.006921 35 H 4.884525 5.290019 6.706001 6.302913 7.011592 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202062 7.348236 43 H 3.088172 4.117978 6.093897 6.143287 7.421951 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231740 13.614576 12.742869 11.368141 33 H 11.064291 12.184790 12.158874 11.007404 9.758416 34 H 6.903676 8.188289 8.664687 7.980571 6.655799 35 H 8.074105 8.937203 8.866024 7.918097 6.934149 36 H 6.279601 7.341876 7.314917 6.218863 4.926316 37 H 2.908177 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738887 9.746274 8.644147 7.374201 43 H 8.543080 9.754994 9.981914 9.051238 7.732907 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061754 5.527239 6.130954 0.000000 35 H 9.992862 7.849681 7.017681 4.186073 0.000000 36 H 8.633564 6.862100 4.857734 3.968879 5.133718 37 H 6.629227 9.746044 9.767422 4.952515 7.506910 38 H 4.585855 11.765848 11.286062 6.767829 8.398979 39 H 2.674226 14.043827 13.169400 8.954158 9.822120 40 H 2.674246 13.218566 11.182817 8.615281 8.125995 41 H 4.599750 10.742169 8.866489 6.285957 6.313682 42 H 11.053981 5.194374 2.568139 4.800212 6.249700 43 H 11.343244 4.809710 3.514596 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639133 2.235954 0.000000 39 H 8.346265 4.693897 2.458676 0.000000 40 H 6.532993 6.343167 4.959135 4.302032 0.000000 41 H 4.108973 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871675 10.715909 8.898199 43 H 3.242772 6.967332 8.596882 10.638603 9.472882 41 42 43 41 H 0.000000 42 H 6.538581 0.000000 43 H 7.079570 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663474890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000011 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2904 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000433 -0.000000103 -0.000001094 2 9 0.000000262 0.000002092 -0.000000036 3 9 0.000000592 0.000001113 0.000001056 4 8 -0.000000245 0.000000758 -0.000000887 5 1 -0.000000245 0.000001190 -0.000000968 6 7 0.000000331 0.000002244 0.000000090 7 7 -0.000000026 0.000001727 -0.000000593 8 7 0.000000155 0.000001248 -0.000000047 9 7 -0.000000135 -0.000000722 -0.000000067 10 7 -0.000000219 -0.000003556 0.000000669 11 6 0.000000084 0.000002276 -0.000000436 12 6 0.000000402 0.000001591 0.000000395 13 6 0.000000092 0.000000603 -0.000000015 14 6 -0.000000008 0.000000639 -0.000000221 15 6 0.000000212 0.000000846 0.000000181 16 6 0.000000119 0.000001317 -0.000000137 17 6 0.000000323 0.000001738 0.000000206 18 6 0.000000538 0.000001549 0.000000969 19 6 0.000000589 0.000001500 0.000001172 20 6 0.000000545 0.000001055 0.000000883 21 6 0.000000039 0.000000103 0.000000083 22 6 -0.000000142 -0.000000222 -0.000000307 23 6 -0.000000498 -0.000000729 -0.000001050 24 6 -0.000000318 -0.000000988 -0.000000428 25 6 -0.000000281 -0.000001560 -0.000000197 26 6 -0.000000461 -0.000001863 -0.000000612 27 6 -0.000000486 -0.000002461 -0.000000412 28 6 -0.000000233 -0.000002597 0.000000216 29 6 -0.000000012 -0.000002250 0.000000620 30 6 -0.000000058 -0.000001787 0.000000435 31 6 -0.000000224 -0.000003098 0.000000646 32 1 0.000000031 0.000002710 -0.000000782 33 1 0.000000536 0.000001403 0.000000837 34 1 -0.000000079 0.000001293 -0.000000623 35 1 0.000000712 0.000001612 0.000001161 36 1 0.000000166 -0.000000192 0.000000468 37 1 -0.000000692 -0.000000847 -0.000001466 38 1 -0.000000663 -0.000001694 -0.000001097 39 1 -0.000000631 -0.000002616 -0.000000683 40 1 0.000000130 -0.000002453 0.000001181 41 1 0.000000094 -0.000001537 0.000000764 42 1 0.000000242 0.000000384 0.000000470 43 1 -0.000000104 0.000000283 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 134 DE= -2.09D-11 DEPred=-8.71D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00184 0.00240 0.00289 0.00554 Eigenvalues --- 0.00998 0.01196 0.01527 0.01581 0.01693 Eigenvalues --- 0.01816 0.01876 0.01926 0.02024 0.02058 Eigenvalues --- 0.02094 0.02123 0.02146 0.02165 0.02186 Eigenvalues --- 0.02191 0.02207 0.02226 0.02330 0.02394 Eigenvalues --- 0.02449 0.02518 0.02575 0.02674 0.02816 Eigenvalues --- 0.03222 0.03425 0.04178 0.05341 0.05450 Eigenvalues --- 0.05741 0.05889 0.06682 0.06729 0.07423 Eigenvalues --- 0.07786 0.08305 0.09158 0.10137 0.12285 Eigenvalues --- 0.13230 0.14710 0.15335 0.15694 0.15832 Eigenvalues --- 0.15995 0.16006 0.16022 0.16083 0.16264 Eigenvalues --- 0.16805 0.17247 0.17972 0.19111 0.20439 Eigenvalues --- 0.21870 0.22221 0.22692 0.22853 0.23611 Eigenvalues --- 0.23924 0.24109 0.24509 0.24934 0.24956 Eigenvalues --- 0.25345 0.25890 0.27021 0.28352 0.28571 Eigenvalues --- 0.29859 0.30088 0.31280 0.32333 0.32475 Eigenvalues --- 0.33016 0.33641 0.34440 0.34633 0.35010 Eigenvalues --- 0.35057 0.35273 0.35324 0.35405 0.35424 Eigenvalues --- 0.35455 0.35578 0.35680 0.35967 0.36069 Eigenvalues --- 0.36208 0.37468 0.38812 0.39925 0.42311 Eigenvalues --- 0.42573 0.43316 0.45821 0.46152 0.46256 Eigenvalues --- 0.46804 0.47891 0.48555 0.49218 0.49762 Eigenvalues --- 0.51253 0.51996 0.52521 0.53183 0.54327 Eigenvalues --- 0.55599 0.56934 0.57841 0.58826 0.61231 Eigenvalues --- 0.64778 0.68893 1.29807 Eigenvalue 1 is 8.44D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50836 0.50411 0.47628 0.47203 0.06144 D92 D83 D4 D99 D19 1 0.05721 0.05576 -0.04615 -0.04295 0.03414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.24243248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64747 0.35253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30569 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92465 -0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 0.00000 0.00000 0.00002 0.00002 -0.11252 D76 3.01608 0.00000 0.00000 0.00002 0.00002 3.01610 D77 1.20738 0.00000 0.00000 0.00001 0.00002 1.20740 D78 -1.94718 0.00000 0.00000 0.00001 0.00002 -1.94717 D79 -2.72966 0.00000 0.00000 0.00001 0.00002 -2.72965 D80 0.39896 0.00000 0.00000 0.00001 0.00002 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11815 -0.00000 -0.00000 -0.00000 -0.00000 -3.11816 D86 0.02444 0.00000 -0.00000 -0.00000 -0.00000 0.02444 D87 0.02602 0.00000 -0.00000 -0.00000 -0.00000 0.02602 D88 -3.11458 0.00000 0.00000 -0.00000 -0.00000 -3.11458 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000022 0.000004 NO Predicted change in Energy=-1.534437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662888 5.297842 7.303305 2 9 0 -1.115654 7.886323 3.839871 3 9 0 3.871857 9.625132 3.880089 4 8 0 3.127811 5.625982 4.908672 5 1 0 3.270939 5.387740 3.971060 6 7 0 5.252021 7.466617 0.949480 7 7 0 4.356804 6.059000 2.460674 8 7 0 4.951652 7.099788 3.082301 9 7 0 2.052683 7.546143 8.478879 10 7 0 -0.381787 9.414918 15.449805 11 6 0 4.559831 6.325047 1.182953 12 6 0 5.477012 7.928132 2.168045 13 6 0 4.940474 7.187615 4.534565 14 6 0 3.542876 6.931898 5.064724 15 6 0 2.414142 8.001709 4.925906 16 6 0 1.062399 7.494030 4.595308 17 6 0 0.109791 8.335871 4.151106 18 6 0 0.327123 9.769114 4.247150 19 6 0 1.611751 10.168303 4.193295 20 6 0 2.643295 9.340756 4.360045 21 6 0 3.073882 7.582661 6.296116 22 6 0 2.299761 6.919811 7.366344 23 6 0 1.022819 5.519423 8.877787 24 6 0 1.327078 6.766039 9.352729 25 6 0 0.954274 7.320381 10.668123 26 6 0 0.241028 6.558357 11.603398 27 6 0 -0.105522 7.092107 12.834197 28 6 0 0.262357 8.406724 13.145969 29 6 0 0.975675 9.178383 12.222426 30 6 0 1.316688 8.633841 10.993381 31 6 0 -0.094545 8.965123 14.422060 32 1 0 4.195733 5.673655 0.401741 33 1 0 5.998570 8.836175 2.433832 34 1 0 0.841150 6.442067 4.726860 35 1 0 -0.509954 10.399765 4.541517 36 1 0 3.695269 8.382469 6.686664 37 1 0 0.469862 4.725171 9.357387 38 1 0 -0.047649 5.538351 11.374913 39 1 0 -0.657271 6.498902 13.554544 40 1 0 1.257505 10.195583 12.470262 41 1 0 1.868539 9.222133 10.270200 42 1 0 5.320266 8.165784 4.818327 43 1 0 5.591576 6.411135 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826295 4.925289 4.195806 0.000000 5 H 3.701050 5.049983 4.280756 0.977937 0.000000 6 N 7.612920 7.005555 3.892623 4.855451 4.168496 7 N 5.593534 5.932040 3.868749 2.773197 1.977614 8 N 5.646225 6.164800 2.860032 2.972226 2.558476 9 N 2.566861 5.628008 5.364742 4.193960 5.144248 10 N 9.353954 11.733104 12.328666 11.738347 12.701266 11 C 6.848806 6.458168 4.317223 4.052204 3.211437 12 C 6.916420 6.801470 2.896105 4.281317 3.817226 13 C 4.688255 6.135755 2.740762 2.421652 2.518816 14 C 3.348991 4.910509 2.960591 1.379148 1.911668 15 C 3.677948 3.694895 2.419539 2.480665 2.911814 16 C 3.537948 2.338481 3.598082 2.802451 3.115091 17 C 4.645222 1.341892 3.986074 4.126240 4.326286 18 C 5.578228 2.406737 3.566595 5.044503 5.285709 19 C 5.778941 3.573664 2.345466 4.841785 5.065182 20 C 5.095992 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262765 2.399271 3.203497 22 C 1.743664 5.003521 4.684466 2.898243 3.849465 23 C 1.713995 5.962876 7.067592 4.494021 5.398829 24 C 2.543326 6.132991 6.678331 4.928693 5.885632 25 C 3.989335 7.157508 7.739610 6.384867 7.345249 26 C 4.701210 7.992273 9.068491 7.349979 8.294775 27 C 6.077617 9.085651 10.119872 8.684349 9.636418 28 C 6.764862 9.421953 10.018460 9.154039 10.116560 29 C 6.303063 8.735577 8.842061 8.410841 9.366016 30 C 4.986522 7.592613 7.623023 7.025032 7.979302 31 C 8.198426 10.685935 11.282780 10.584801 11.547621 32 H 7.361259 6.702795 5.274274 4.631971 3.698247 33 H 7.418201 7.313778 2.690172 4.967034 4.657761 34 H 2.936422 2.588766 4.475948 2.434722 2.754399 35 H 6.195024 2.678912 4.498645 6.013081 6.304043 36 H 3.745096 5.612074 3.074452 3.328886 4.064845 37 H 2.443464 6.553604 8.098394 5.259964 6.107172 38 H 4.422869 7.964325 9.393439 7.204409 8.114971 39 H 6.775225 9.823947 11.130202 9.478394 10.416750 40 H 7.130894 9.243820 8.997295 9.030888 9.970241 41 H 4.923903 7.213802 6.708891 6.577542 7.506561 42 H 5.270353 6.515869 2.260062 3.356429 3.554593 43 H 4.715472 6.955889 3.797528 2.586101 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677854 14.227929 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592505 13 C 3.609396 2.432174 1.454960 4.901580 12.346247 14 C 4.488022 2.864526 2.437794 3.775503 11.376215 15 C 4.914453 3.691263 3.263632 3.600251 10.980292 16 C 5.553895 4.179603 4.191767 4.008179 11.117355 17 C 6.119522 5.106744 5.110173 4.809170 11.360747 18 C 6.358517 5.761491 5.465203 5.081996 11.230649 19 C 5.574317 5.236761 4.669586 5.043448 11.456474 20 C 4.685062 4.160968 3.461658 4.531473 11.495190 21 C 5.774450 4.321811 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041621 1.300413 8.874604 23 C 9.194333 7.251616 7.177808 2.308104 7.767832 24 C 9.301107 7.561717 7.250323 1.377926 6.863754 25 C 10.627513 8.973879 8.577434 2.459727 5.388565 26 C 11.808512 10.038843 9.751524 3.744387 4.831427 27 C 13.041857 11.339737 10.985196 4.881884 3.509013 28 C 13.211166 11.681260 11.179221 5.072238 2.595965 29 C 12.177709 10.791404 10.181887 4.223541 3.509220 30 C 10.850309 9.416964 8.840332 2.836811 4.832661 31 C 14.571950 13.089493 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128752 7.333266 14.507221 34 H 5.896955 4.200258 4.475868 4.094441 11.194417 35 H 7.396380 6.845253 6.545861 5.496642 10.953405 36 H 6.014777 4.867764 4.026810 2.570907 9.720133 37 H 10.053730 8.028205 8.068578 3.351863 7.735411 38 H 11.853032 9.956603 9.808084 4.102394 5.634195 39 H 13.955065 12.182300 11.894913 5.848328 3.488703 40 H 12.495273 11.265382 10.552937 4.856231 3.489182 41 H 10.070036 8.785532 8.104062 2.460017 5.650614 42 H 3.932108 3.305348 2.070268 4.945775 12.128564 43 H 4.146494 2.796511 2.086467 5.128392 12.452108 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024214 5.056566 3.890636 2.586332 1.481298 17 C 5.714562 5.736362 4.980064 3.819936 2.453980 18 C 6.258333 5.850918 5.294314 4.365694 2.817815 19 C 5.702978 4.905124 4.481224 3.868197 2.423774 20 C 4.781374 3.851015 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469617 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507054 8.406090 6.082307 4.783850 4.869793 24 C 8.797182 8.378072 6.037306 4.829519 4.722854 25 C 10.196038 9.647582 7.316279 6.184646 5.963931 26 C 11.282383 10.877393 8.511707 7.334575 7.169001 27 C 12.573997 12.067742 9.713655 8.584939 8.349679 28 C 12.880816 12.162914 9.875591 8.845532 8.506683 29 C 11.952308 11.086737 8.876148 7.929055 7.529472 30 C 10.587399 9.782273 7.545840 6.557552 6.198246 31 C 14.279608 13.501055 11.237149 10.243270 9.869074 32 H 1.080357 3.137543 4.463961 4.873686 5.390915 33 H 3.152845 1.080373 2.872350 4.071645 4.444648 34 H 5.138245 5.499740 4.171005 2.766480 2.224052 35 H 7.320246 6.898267 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022081 5.721889 5.844138 38 H 11.212664 10.999970 8.625069 7.392721 7.329272 39 H 13.427757 13.012474 10.638097 9.481865 9.281454 40 H 12.381024 11.361392 9.251347 8.409313 7.941549 41 H 9.910309 8.963282 6.817152 5.928369 5.508956 42 H 4.145181 2.665528 1.087004 2.177682 2.912739 43 H 3.901898 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639398 2.650409 22 C 3.088598 4.139922 4.662532 4.592853 3.875155 23 C 4.715959 5.577411 6.323501 6.625963 6.135024 24 C 4.820071 5.568038 6.007105 6.186776 5.769618 25 C 6.076259 6.649502 6.900616 7.103965 6.835682 26 C 7.117827 7.662469 8.026877 8.355849 8.122733 27 C 8.330959 8.774359 9.005050 9.331516 9.188235 28 C 8.636370 8.996436 9.002737 9.223578 9.150614 29 C 7.811369 8.161237 8.023379 8.114892 8.038927 30 C 6.503781 6.954288 6.912287 6.977306 6.801526 31 C 10.003384 10.292240 10.215332 10.439671 10.434607 32 H 5.542342 6.151427 6.821004 6.422982 5.614790 33 H 5.553298 6.154434 6.026924 4.910648 3.901637 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383881 3.707713 2.727291 37 H 5.540314 6.346036 7.181661 7.589429 7.141489 38 H 7.142824 7.748180 8.297277 8.704349 8.420679 39 H 9.176898 9.611841 9.914177 10.307567 10.173922 40 H 8.327746 8.601403 8.286559 8.284589 8.272047 41 H 5.986702 6.428217 6.241177 6.155482 5.961900 42 H 4.316298 5.255775 5.275262 4.260732 2.959181 43 H 4.669945 5.863858 6.283110 5.524523 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324842 9.051769 9.462699 10.891159 33 H 5.004231 6.456261 8.791103 8.601130 9.774768 34 H 2.957805 3.053304 4.256110 4.662590 6.006899 35 H 4.884522 5.290012 6.705995 6.302889 7.011552 36 H 1.085515 2.132786 4.487766 3.915237 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476920 6.202067 7.348244 43 H 3.088173 4.117981 6.093899 6.143297 7.421966 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231733 13.614568 12.742860 11.368133 33 H 11.064298 12.184798 12.158883 11.007414 9.758424 34 H 6.903654 8.188263 8.664657 7.980541 6.655772 35 H 8.074066 8.937153 8.865961 7.918031 6.934093 36 H 6.279605 7.341880 7.314923 6.218869 4.926322 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626683 9.738897 9.746287 8.644160 7.374212 43 H 8.543095 9.755013 9.981937 9.051261 7.732928 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061722 5.527236 6.130963 0.000000 35 H 9.992792 7.849671 7.017694 4.186072 0.000000 36 H 8.633570 6.862098 4.857738 3.968877 5.133715 37 H 6.629227 9.746042 9.767425 4.952511 7.506907 38 H 4.585855 11.765845 11.286068 6.767812 8.398950 39 H 2.674226 14.043821 13.169408 8.954134 9.822071 40 H 2.674246 13.218556 11.182827 8.615249 8.125921 41 H 4.599750 10.742160 8.866498 6.285930 6.313625 42 H 11.053995 5.194373 2.568139 4.800213 6.249701 43 H 11.343269 4.809713 3.514592 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639136 2.235954 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.533000 6.343168 4.959135 4.302032 0.000000 41 H 4.108979 4.797102 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871682 10.715919 8.898214 43 H 3.242773 6.967332 8.596893 10.638622 9.472908 41 42 43 41 H 0.000000 42 H 6.538594 0.000000 43 H 7.079591 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671325977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000023 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2604 615. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000482 -0.000000044 -0.000001154 2 9 0.000000217 0.000002054 -0.000000109 3 9 0.000000627 0.000001158 0.000001075 4 8 -0.000000234 0.000000815 -0.000000900 5 1 -0.000000215 0.000001159 -0.000000959 6 7 0.000000385 0.000002229 0.000000125 7 7 0.000000029 0.000001637 -0.000000612 8 7 0.000000099 0.000001320 -0.000000013 9 7 -0.000000018 -0.000000757 -0.000000066 10 7 -0.000000147 -0.000003577 0.000000764 11 6 0.000000141 0.000002220 -0.000000402 12 6 0.000000321 0.000001666 0.000000328 13 6 0.000000035 0.000000609 0.000000001 14 6 -0.000000055 0.000000596 -0.000000183 15 6 0.000000182 0.000000832 0.000000228 16 6 0.000000110 0.000001349 -0.000000084 17 6 0.000000428 0.000001706 0.000000251 18 6 0.000000517 0.000001561 0.000000915 19 6 0.000000541 0.000001554 0.000001118 20 6 0.000000560 0.000000965 0.000000949 21 6 0.000000033 0.000000094 0.000000032 22 6 -0.000000144 -0.000000204 -0.000000339 23 6 -0.000000549 -0.000000758 -0.000001092 24 6 -0.000000307 -0.000000978 -0.000000424 25 6 -0.000000304 -0.000001545 -0.000000185 26 6 -0.000000535 -0.000001881 -0.000000601 27 6 -0.000000428 -0.000002235 -0.000000302 28 6 -0.000000241 -0.000002602 0.000000326 29 6 -0.000000078 -0.000002348 0.000000783 30 6 -0.000000069 -0.000001737 0.000000462 31 6 -0.000000192 -0.000003202 0.000000290 32 1 0.000000075 0.000002687 -0.000000775 33 1 0.000000500 0.000001422 0.000000848 34 1 -0.000000071 0.000001328 -0.000000636 35 1 0.000000714 0.000001617 0.000001132 36 1 0.000000144 -0.000000196 0.000000471 37 1 -0.000000715 -0.000000833 -0.000001443 38 1 -0.000000674 -0.000001701 -0.000001126 39 1 -0.000000610 -0.000002620 -0.000000716 40 1 0.000000162 -0.000002492 0.000001169 41 1 0.000000103 -0.000001537 0.000000737 42 1 0.000000236 0.000000387 0.000000469 43 1 -0.000000090 0.000000281 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000066 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 36 37 38 39 135 DE= -9.09D-13 DEPred=-1.53D-11 R= 5.93D-02 Trust test= 5.93D-02 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00158 0.00169 0.00294 0.00739 Eigenvalues --- 0.01080 0.01212 0.01539 0.01582 0.01732 Eigenvalues --- 0.01817 0.01915 0.01978 0.02008 0.02066 Eigenvalues --- 0.02096 0.02125 0.02143 0.02174 0.02186 Eigenvalues --- 0.02190 0.02207 0.02225 0.02333 0.02414 Eigenvalues --- 0.02458 0.02517 0.02566 0.02699 0.02883 Eigenvalues --- 0.03219 0.03429 0.04355 0.05341 0.05536 Eigenvalues --- 0.05736 0.05890 0.06664 0.06727 0.07431 Eigenvalues --- 0.07651 0.08250 0.09133 0.09886 0.12331 Eigenvalues --- 0.13230 0.14337 0.15473 0.15653 0.15833 Eigenvalues --- 0.15996 0.16005 0.16022 0.16083 0.16195 Eigenvalues --- 0.16859 0.17282 0.17969 0.19341 0.20409 Eigenvalues --- 0.21857 0.22213 0.22775 0.22883 0.23696 Eigenvalues --- 0.23889 0.24107 0.24504 0.24942 0.24946 Eigenvalues --- 0.25251 0.25880 0.26961 0.28388 0.28588 Eigenvalues --- 0.29852 0.30104 0.31283 0.32329 0.32501 Eigenvalues --- 0.33059 0.33638 0.34427 0.34622 0.35009 Eigenvalues --- 0.35052 0.35265 0.35310 0.35405 0.35422 Eigenvalues --- 0.35458 0.35583 0.35680 0.35967 0.36070 Eigenvalues --- 0.36207 0.37501 0.38744 0.39929 0.42308 Eigenvalues --- 0.42604 0.43531 0.45834 0.46165 0.46247 Eigenvalues --- 0.46822 0.47840 0.48544 0.49298 0.49918 Eigenvalues --- 0.51254 0.51905 0.52468 0.53173 0.54338 Eigenvalues --- 0.55607 0.56926 0.57580 0.58757 0.61320 Eigenvalues --- 0.64790 0.68517 1.29771 Eigenvalue 1 is 6.72D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49768 0.49423 0.46891 0.46546 0.08516 D76 D77 D79 D78 D80 1 0.07705 0.07438 0.06959 0.06627 0.06148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.12261416D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48328 0.51672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 0.00000 0.00001 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00001 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00001 -0.00001 -0.00002 -0.11255 D76 3.01610 -0.00000 -0.00001 -0.00001 -0.00002 3.01607 D77 1.20740 -0.00000 -0.00001 -0.00001 -0.00002 1.20738 D78 -1.94717 -0.00000 -0.00001 -0.00001 -0.00002 -1.94719 D79 -2.72965 -0.00000 -0.00001 -0.00001 -0.00002 -2.72967 D80 0.39897 -0.00000 -0.00001 -0.00001 -0.00002 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11816 0.00000 0.00000 0.00001 0.00001 -3.11815 D86 0.02444 -0.00000 0.00000 0.00001 0.00001 0.02444 D87 0.02602 -0.00000 0.00000 0.00001 0.00001 0.02602 D88 -3.11458 -0.00000 0.00000 0.00001 0.00001 -3.11457 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000025 0.000004 NO Predicted change in Energy=-3.032612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662846 5.297861 7.303292 2 9 0 -1.115651 7.886312 3.839817 3 9 0 3.871854 9.625138 3.880093 4 8 0 3.127806 5.625987 4.908677 5 1 0 3.270947 5.387740 3.971068 6 7 0 5.252036 7.466610 0.949494 7 7 0 4.356830 6.058988 2.460690 8 7 0 4.951659 7.099789 3.082316 9 7 0 2.052670 7.546150 8.478879 10 7 0 -0.381733 9.414895 15.449836 11 6 0 4.559862 6.325032 1.182969 12 6 0 5.477012 7.928136 2.168059 13 6 0 4.940469 7.187622 4.534579 14 6 0 3.542867 6.931905 5.064727 15 6 0 2.414131 8.001712 4.925896 16 6 0 1.062393 7.494029 4.595284 17 6 0 0.109788 8.335865 4.151066 18 6 0 0.327114 9.769109 4.247107 19 6 0 1.611741 10.168302 4.193267 20 6 0 2.643286 9.340759 4.360034 21 6 0 3.073860 7.582672 6.296112 22 6 0 2.299737 6.919822 7.366339 23 6 0 1.022785 5.519438 8.877777 24 6 0 1.327060 6.766047 9.352727 25 6 0 0.954270 7.320383 10.668127 26 6 0 0.241029 6.558356 11.603404 27 6 0 -0.105505 7.092101 12.834210 28 6 0 0.262383 8.406714 13.145987 29 6 0 0.975695 9.178375 12.222442 30 6 0 1.316693 8.633840 10.993390 31 6 0 -0.094504 8.965105 14.422086 32 1 0 4.195778 5.673630 0.401758 33 1 0 5.998556 8.836187 2.433844 34 1 0 0.841146 6.442066 4.726837 35 1 0 -0.509969 10.399758 4.541459 36 1 0 3.695242 8.382483 6.686662 37 1 0 0.469820 4.725190 9.357374 38 1 0 -0.047653 5.538354 11.374916 39 1 0 -0.657250 6.498894 13.554559 40 1 0 1.257532 10.195572 12.470282 41 1 0 1.868541 9.222133 10.270208 42 1 0 5.320256 8.165794 4.818340 43 1 0 5.591569 6.411146 4.945009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943343 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049983 4.280761 0.977937 0.000000 6 N 7.612917 7.005538 3.892629 4.855448 4.168492 7 N 5.593537 5.932045 3.868764 2.773198 1.977615 8 N 5.646226 6.164794 2.860038 2.972226 2.558474 9 N 2.566860 5.628043 5.364741 4.193958 5.144248 10 N 9.353954 11.733190 12.328672 11.738344 12.701266 11 C 6.848805 6.458164 4.317238 4.052203 3.211435 12 C 6.916417 6.801451 2.896103 4.281314 3.817222 13 C 4.688260 6.135752 2.740761 2.421652 2.518815 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677941 3.694895 2.419539 2.480665 2.911818 16 C 3.537937 2.338481 3.598082 2.802450 3.115094 17 C 4.645211 1.341892 3.986074 4.126238 4.326288 18 C 5.578217 2.406737 3.566595 5.044502 5.285711 19 C 5.778933 3.573665 2.345466 4.841785 5.065186 20 C 5.095984 4.063946 1.349293 3.786198 4.021395 21 C 2.868054 4.865962 3.262761 2.399271 3.203498 22 C 1.743664 5.003532 4.684463 2.898242 3.849466 23 C 1.713995 5.962888 7.067588 4.494021 5.398830 24 C 2.543326 6.133026 6.678330 4.928692 5.885633 25 C 3.989335 7.157560 7.739611 6.384865 7.345250 26 C 4.701210 7.992329 9.068493 7.349977 8.294775 27 C 6.077616 9.085718 10.119875 8.684346 9.636418 28 C 6.764862 9.422027 10.018464 9.154036 10.116561 29 C 6.303063 8.735648 8.842065 8.410838 9.366016 30 C 4.986522 7.592674 7.623025 7.025030 7.979303 31 C 8.198426 10.686016 11.282785 10.584798 11.547622 32 H 7.361257 6.702797 5.274292 4.631970 3.698246 33 H 7.418197 7.313752 2.690157 4.967030 4.657757 34 H 2.936412 2.588765 4.475949 2.434721 2.754401 35 H 6.195013 2.678911 4.498645 6.013080 6.304046 36 H 3.745098 5.612077 3.074445 3.328886 4.064844 37 H 2.443464 6.553613 8.098391 5.259965 6.107174 38 H 4.422869 7.964373 9.393440 7.204406 8.114971 39 H 6.775225 9.824015 11.130205 9.478391 10.416750 40 H 7.130894 9.243896 8.997300 9.030886 9.970242 41 H 4.923903 7.213858 6.708893 6.577540 7.506562 42 H 5.270358 6.515867 2.260058 3.356429 3.554592 43 H 4.715481 6.955887 3.797527 2.586102 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613577 6.142171 0.000000 10 N 15.677853 14.227930 13.666029 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190166 14.592497 13 C 3.609396 2.432173 1.454960 4.901574 12.346231 14 C 4.488019 2.864530 2.437793 3.775501 11.376212 15 C 4.914449 3.691273 3.263633 3.600261 10.980312 16 C 5.553886 4.179611 4.191764 4.008201 11.117398 17 C 6.119509 5.106751 5.110169 4.809200 11.360814 18 C 6.358506 5.761500 5.465201 5.082026 11.230720 19 C 5.574311 5.236773 4.669586 5.043468 11.456523 20 C 4.685060 4.160980 3.461660 4.531483 11.495215 21 C 5.774447 4.321815 3.753370 2.410111 9.954337 22 C 7.084556 5.388697 5.041620 1.300413 8.874604 23 C 9.194330 7.251618 7.177808 2.308104 7.767832 24 C 9.301104 7.561720 7.250321 1.377926 6.863753 25 C 10.627511 8.973881 8.577430 2.459728 5.388565 26 C 11.808510 10.038844 9.751519 3.744387 4.831427 27 C 13.041855 11.339739 10.985190 4.881884 3.509013 28 C 13.211165 11.681262 11.179215 5.072238 2.595965 29 C 12.177709 10.791406 10.181882 4.223541 3.509220 30 C 10.850309 9.416967 8.840327 2.836811 4.832660 31 C 14.571949 13.089495 12.551237 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167724 33 H 2.153213 3.226270 2.128752 7.333257 14.507206 34 H 5.896945 4.200262 4.475865 4.094462 11.194457 35 H 7.396368 6.845262 6.545859 5.496678 10.953497 36 H 6.014775 4.867767 4.026809 2.570902 9.720125 37 H 10.053727 8.028207 8.068578 3.351863 7.735410 38 H 11.853029 9.956604 9.808079 4.102394 5.634195 39 H 13.955063 12.182300 11.894907 5.848328 3.488703 40 H 12.495273 11.265385 10.552931 4.856231 3.489182 41 H 10.070035 8.785536 8.104058 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945768 12.128546 43 H 4.146496 2.796504 2.086466 5.128379 12.452077 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622718 1.516490 0.000000 15 C 4.628706 4.122174 2.682956 1.561348 0.000000 16 C 5.024215 5.056554 3.890635 2.586331 1.481298 17 C 5.714561 5.736346 4.980062 3.819936 2.453979 18 C 6.258335 5.850903 5.294313 4.365695 2.817815 19 C 5.702985 4.905113 4.481224 3.868198 2.423775 20 C 4.781382 3.851008 3.153333 2.666161 1.471652 21 C 5.471206 4.789082 2.596785 1.469616 1.577444 22 C 6.610295 6.175264 3.881243 2.615900 2.671953 23 C 8.507054 8.406086 6.082307 4.783850 4.869794 24 C 8.797184 8.378067 6.037300 4.829518 4.722862 25 C 10.196040 9.647576 7.316270 6.184645 5.963943 26 C 11.282385 10.877387 8.511697 7.334573 7.169014 27 C 12.574000 12.067736 9.713643 8.584937 8.349694 28 C 12.880820 12.162907 9.875577 8.845530 8.506700 29 C 11.952313 11.086730 8.876135 7.929053 7.529490 30 C 10.587403 9.782267 7.545829 6.557551 6.198261 31 C 14.279612 13.501047 11.237134 10.243267 9.869093 32 H 1.080357 3.137543 4.463960 4.873687 5.390923 33 H 3.152845 1.080373 2.872351 4.071639 4.444634 34 H 5.138244 5.499728 4.171003 2.766480 2.224052 35 H 7.320248 6.898252 6.326542 5.359597 3.801154 36 H 5.938965 4.878412 2.758576 2.181299 2.210550 37 H 9.279485 9.328295 7.022081 5.721890 5.844138 38 H 11.212665 10.999964 8.625060 7.392719 7.329282 39 H 13.427760 13.012467 10.638085 9.481863 9.281469 40 H 12.381030 11.361385 9.251333 8.409311 7.941568 41 H 9.910314 8.963276 6.817141 5.928367 5.508972 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901895 3.166360 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650408 22 C 3.088604 4.139931 4.662540 4.592858 3.875156 23 C 4.715965 5.577420 6.323509 6.625967 6.135024 24 C 4.820090 5.568065 6.007131 6.186793 5.769625 25 C 6.076287 6.649544 6.900658 7.103994 6.835696 26 C 7.117855 7.662513 8.026920 8.355878 8.122747 27 C 8.330992 8.774411 9.005103 9.331552 9.188253 28 C 8.636407 8.996494 9.002799 9.223620 9.150635 29 C 7.811407 8.161294 8.023440 8.114935 8.038949 30 C 6.503814 6.954337 6.912340 6.977343 6.801544 31 C 10.003425 10.292304 10.215399 10.439717 10.434630 32 H 5.542347 6.151432 6.821012 6.422994 5.614802 33 H 5.553280 6.154410 6.026899 4.910625 3.901619 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383885 3.707714 2.727289 37 H 5.540317 6.346041 7.181665 7.589431 7.141488 38 H 7.142848 7.748217 8.297313 8.704373 8.420690 39 H 9.176932 9.611893 9.914230 10.307603 10.173939 40 H 8.327785 8.601464 8.286625 8.284636 8.272070 41 H 5.986734 6.428264 6.241228 6.155518 5.961918 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462703 10.891165 33 H 5.004224 6.456254 8.791097 8.601121 9.774758 34 H 2.957807 3.053311 4.256118 4.662610 6.006927 35 H 4.884527 5.290023 6.706005 6.302922 7.011605 36 H 1.085515 2.132785 4.487765 3.915233 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202061 7.348235 43 H 3.088173 4.117978 6.093898 6.143286 7.421949 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231740 13.614577 12.742870 11.368141 33 H 11.064287 12.184786 12.158871 11.007401 9.758413 34 H 6.903683 8.188296 8.664693 7.980576 6.655803 35 H 8.074121 8.937220 8.866039 7.918110 6.934160 36 H 6.279600 7.341874 7.314916 6.218862 4.926316 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626673 9.738885 9.746273 8.644146 7.374200 43 H 8.543077 9.754991 9.981911 9.051236 7.732907 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061760 5.527237 6.130947 0.000000 35 H 9.992879 7.849678 7.017670 4.186072 0.000000 36 H 8.633563 6.862101 4.857732 3.968879 5.133721 37 H 6.629227 9.746043 9.767420 4.952517 7.506913 38 H 4.585855 11.765849 11.286059 6.767837 8.398995 39 H 2.674226 14.043828 13.169396 8.954167 9.822139 40 H 2.674246 13.218567 11.182813 8.615285 8.126007 41 H 4.599750 10.742169 8.866486 6.285959 6.313689 42 H 11.053979 5.194374 2.568139 4.800213 6.249702 43 H 11.343241 4.809708 3.514600 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346263 4.693897 2.458676 0.000000 40 H 6.532992 6.343167 4.959135 4.302032 0.000000 41 H 4.108972 4.797102 4.296791 4.958086 2.482185 42 H 2.485609 7.481130 8.871673 10.715907 8.898199 43 H 3.242773 6.967333 8.596877 10.638599 9.472882 41 42 43 41 H 0.000000 42 H 6.538582 0.000000 43 H 7.079571 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662623959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000032 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1317 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2713 81. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000460 -0.000000126 -0.000001099 2 9 0.000000307 0.000002082 -0.000000043 3 9 0.000000545 0.000001084 0.000001090 4 8 -0.000000238 0.000000746 -0.000000875 5 1 -0.000000239 0.000001197 -0.000000969 6 7 0.000000361 0.000002241 0.000000088 7 7 -0.000000005 0.000001765 -0.000000567 8 7 0.000000093 0.000001256 -0.000000119 9 7 -0.000000152 -0.000000693 -0.000000024 10 7 -0.000000208 -0.000003560 0.000000689 11 6 0.000000118 0.000002268 -0.000000427 12 6 0.000000390 0.000001573 0.000000433 13 6 0.000000101 0.000000592 -0.000000020 14 6 -0.000000032 0.000000570 -0.000000240 15 6 0.000000322 0.000000971 0.000000243 16 6 0.000000100 0.000001293 -0.000000132 17 6 0.000000193 0.000001746 0.000000188 18 6 0.000000631 0.000001610 0.000000915 19 6 0.000000707 0.000001263 0.000001217 20 6 0.000000440 0.000001243 0.000000786 21 6 0.000000041 0.000000123 0.000000066 22 6 -0.000000158 -0.000000244 -0.000000283 23 6 -0.000000495 -0.000000690 -0.000001033 24 6 -0.000000318 -0.000001045 -0.000000447 25 6 -0.000000281 -0.000001548 -0.000000213 26 6 -0.000000477 -0.000001864 -0.000000616 27 6 -0.000000479 -0.000002402 -0.000000390 28 6 -0.000000239 -0.000002605 0.000000255 29 6 -0.000000019 -0.000002276 0.000000659 30 6 -0.000000051 -0.000001788 0.000000435 31 6 -0.000000210 -0.000003123 0.000000568 32 1 0.000000034 0.000002710 -0.000000789 33 1 0.000000520 0.000001398 0.000000826 34 1 -0.000000086 0.000001225 -0.000000614 35 1 0.000000683 0.000001633 0.000001185 36 1 0.000000176 -0.000000182 0.000000470 37 1 -0.000000693 -0.000000841 -0.000001486 38 1 -0.000000672 -0.000001693 -0.000001106 39 1 -0.000000629 -0.000002614 -0.000000692 40 1 0.000000139 -0.000002460 0.000001178 41 1 0.000000098 -0.000001535 0.000000758 42 1 0.000000239 0.000000405 0.000000472 43 1 -0.000000099 0.000000293 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 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 37 38 39 136 DE= -1.14D-11 DEPred=-3.03D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00175 0.00233 0.00294 0.00628 Eigenvalues --- 0.00996 0.01179 0.01525 0.01581 0.01680 Eigenvalues --- 0.01816 0.01888 0.01930 0.01997 0.02059 Eigenvalues --- 0.02096 0.02123 0.02146 0.02164 0.02186 Eigenvalues --- 0.02190 0.02207 0.02226 0.02330 0.02395 Eigenvalues --- 0.02451 0.02518 0.02570 0.02662 0.02828 Eigenvalues --- 0.03238 0.03433 0.04271 0.05343 0.05455 Eigenvalues --- 0.05736 0.05890 0.06656 0.06730 0.07415 Eigenvalues --- 0.07710 0.08238 0.09130 0.09931 0.12347 Eigenvalues --- 0.13239 0.14500 0.15332 0.15652 0.15835 Eigenvalues --- 0.15996 0.16005 0.16022 0.16082 0.16208 Eigenvalues --- 0.16831 0.17260 0.17967 0.19268 0.20416 Eigenvalues --- 0.21856 0.22246 0.22695 0.22833 0.23586 Eigenvalues --- 0.23898 0.24104 0.24502 0.24940 0.24948 Eigenvalues --- 0.25306 0.25881 0.27022 0.28401 0.28554 Eigenvalues --- 0.29845 0.30107 0.31196 0.32359 0.32481 Eigenvalues --- 0.32989 0.33636 0.34429 0.34639 0.35009 Eigenvalues --- 0.35047 0.35266 0.35313 0.35405 0.35420 Eigenvalues --- 0.35455 0.35576 0.35681 0.35965 0.36069 Eigenvalues --- 0.36203 0.37531 0.38865 0.39984 0.42309 Eigenvalues --- 0.42567 0.43342 0.45824 0.46118 0.46177 Eigenvalues --- 0.46809 0.47879 0.48541 0.49160 0.49658 Eigenvalues --- 0.51288 0.51913 0.52468 0.53157 0.54340 Eigenvalues --- 0.55601 0.56931 0.57727 0.58756 0.61217 Eigenvalues --- 0.64778 0.68557 1.29795 Eigenvalue 1 is 6.41D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50834 0.50429 0.47704 0.47299 0.06105 D83 D92 D75 D4 D76 1 0.05892 0.05702 0.04965 -0.04897 0.04659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.17498980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85570 0.14430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06511 -0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11255 0.00000 0.00000 0.00001 0.00001 -0.11253 D76 3.01607 0.00000 0.00000 0.00001 0.00001 3.01609 D77 1.20738 0.00000 0.00000 0.00001 0.00001 1.20739 D78 -1.94719 0.00000 0.00000 0.00001 0.00001 -1.94718 D79 -2.72967 0.00000 0.00000 0.00001 0.00001 -2.72965 D80 0.39895 0.00000 0.00000 0.00001 0.00001 0.39896 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11815 -0.00000 -0.00000 -0.00000 -0.00001 -3.11815 D86 0.02444 -0.00000 -0.00000 -0.00000 -0.00000 0.02444 D87 0.02602 0.00000 -0.00000 -0.00000 -0.00000 0.02602 D88 -3.11457 0.00000 -0.00000 -0.00000 -0.00000 -3.11458 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 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 0.000013 0.000004 NO Predicted change in Energy=-5.004768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662868 5.297851 7.303299 2 9 0 -1.115653 7.886316 3.839845 3 9 0 3.871855 9.625135 3.880090 4 8 0 3.127808 5.625984 4.908674 5 1 0 3.270941 5.387740 3.971064 6 7 0 5.252032 7.466613 0.949487 7 7 0 4.356814 6.058997 2.460681 8 7 0 4.951655 7.099789 3.082309 9 7 0 2.052676 7.546147 8.478879 10 7 0 -0.381759 9.414907 15.449821 11 6 0 4.559846 6.325041 1.182960 12 6 0 5.477016 7.928133 2.168053 13 6 0 4.940471 7.187619 4.534572 14 6 0 3.542871 6.931902 5.064726 15 6 0 2.414136 8.001710 4.925901 16 6 0 1.062395 7.494029 4.595296 17 6 0 0.109789 8.335867 4.151086 18 6 0 0.327118 9.769111 4.247128 19 6 0 1.611745 10.168302 4.193280 20 6 0 2.643290 9.340757 4.360039 21 6 0 3.073871 7.582667 6.296114 22 6 0 2.299749 6.919816 7.366341 23 6 0 1.022803 5.519430 8.877782 24 6 0 1.327069 6.766043 9.352728 25 6 0 0.954272 7.320382 10.668125 26 6 0 0.241028 6.558357 11.603401 27 6 0 -0.105513 7.092104 12.834204 28 6 0 0.262370 8.406719 13.145978 29 6 0 0.975685 9.178379 12.222434 30 6 0 1.316690 8.633840 10.993386 31 6 0 -0.094524 8.965114 14.422073 32 1 0 4.195753 5.673647 0.401748 33 1 0 5.998570 8.836178 2.433840 34 1 0 0.841148 6.442066 4.726849 35 1 0 -0.509962 10.399760 4.541488 36 1 0 3.695255 8.382476 6.686663 37 1 0 0.469842 4.725180 9.357381 38 1 0 -0.047652 5.538353 11.374915 39 1 0 -0.657260 6.498898 13.554552 40 1 0 1.257519 10.195578 12.470272 41 1 0 1.868540 9.222133 10.270204 42 1 0 5.320260 8.165789 4.818334 43 1 0 5.591572 6.411141 4.944998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139635 0.000000 3 F 5.943347 5.282077 0.000000 4 O 2.826296 4.925288 4.195807 0.000000 5 H 3.701050 5.049981 4.280757 0.977937 0.000000 6 N 7.612920 7.005550 3.892626 4.855451 4.168496 7 N 5.593535 5.932039 3.868753 2.773197 1.977615 8 N 5.646226 6.164797 2.860034 2.972226 2.558475 9 N 2.566861 5.628025 5.364742 4.193959 5.144248 10 N 9.353954 11.733147 12.328669 11.738346 12.701266 11 C 6.848807 6.458166 4.317228 4.052204 3.211437 12 C 6.916420 6.801465 2.896106 4.281316 3.817225 13 C 4.688257 6.135753 2.740761 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677945 3.694895 2.419539 2.480665 2.911815 16 C 3.537943 2.338481 3.598082 2.802450 3.115091 17 C 4.645217 1.341892 3.986074 4.126239 4.326286 18 C 5.578223 2.406737 3.566595 5.044503 5.285709 19 C 5.778938 3.573664 2.345466 4.841785 5.065183 20 C 5.095989 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003526 4.684465 2.898243 3.849465 23 C 1.713995 5.962882 7.067591 4.494021 5.398829 24 C 2.543326 6.133008 6.678331 4.928693 5.885632 25 C 3.989335 7.157533 7.739611 6.384866 7.345249 26 C 4.701210 7.992301 9.068493 7.349978 8.294775 27 C 6.077617 9.085684 10.119874 8.684348 9.636418 28 C 6.764862 9.421990 10.018463 9.154037 10.116560 29 C 6.303063 8.735612 8.842064 8.410840 9.366016 30 C 4.986522 7.592643 7.623024 7.025031 7.979303 31 C 8.198426 10.685976 11.282783 10.584799 11.547622 32 H 7.361259 6.702794 5.274280 4.631971 3.698247 33 H 7.418201 7.313772 2.690169 4.967033 4.657761 34 H 2.936417 2.588765 4.475948 2.434721 2.754399 35 H 6.195019 2.678912 4.498645 6.013080 6.304043 36 H 3.745097 5.612075 3.074449 3.328886 4.064844 37 H 2.443464 6.553609 8.098393 5.259965 6.107173 38 H 4.422869 7.964348 9.393440 7.204408 8.114971 39 H 6.775225 9.823981 11.130204 9.478393 10.416750 40 H 7.130894 9.243858 8.997298 9.030887 9.970241 41 H 4.923902 7.213829 6.708892 6.577541 7.506561 42 H 5.270355 6.515867 2.260060 3.356429 3.554593 43 H 4.715476 6.955888 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142172 0.000000 10 N 15.677854 14.227929 13.666032 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592501 13 C 3.609396 2.432173 1.454960 4.901577 12.346238 14 C 4.488022 2.864527 2.437794 3.775502 11.376213 15 C 4.914453 3.691266 3.263633 3.600255 10.980302 16 C 5.553894 4.179605 4.191766 4.008189 11.117376 17 C 6.119519 5.106744 5.110171 4.809184 11.360781 18 C 6.358515 5.761492 5.465201 5.082011 11.230685 19 C 5.574316 5.236763 4.669585 5.043458 11.456499 20 C 4.685063 4.160971 3.461659 4.531478 11.495203 21 C 5.774450 4.321812 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577432 2.459727 5.388565 26 C 11.808512 10.038843 9.751521 3.744387 4.831427 27 C 13.041857 11.339738 10.985193 4.881884 3.509013 28 C 13.211166 11.681260 11.179218 5.072238 2.595965 29 C 12.177710 10.791404 10.181884 4.223541 3.509220 30 C 10.850310 9.416964 8.840329 2.836811 4.832661 31 C 14.571950 13.089493 12.551240 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167719 33 H 2.153213 3.226270 2.128752 7.333263 14.507215 34 H 5.896954 4.200258 4.475867 4.094450 11.194436 35 H 7.396377 6.845253 6.545859 5.496659 10.953451 36 H 6.014777 4.867765 4.026809 2.570905 9.720129 37 H 10.053730 8.028206 8.068578 3.351863 7.735411 38 H 11.853032 9.956603 9.808082 4.102394 5.634195 39 H 13.955066 12.182300 11.894910 5.848328 3.488703 40 H 12.495273 11.265382 10.552933 4.856231 3.489182 41 H 10.070036 8.785533 8.104060 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945771 12.128554 43 H 4.146494 2.796509 2.086466 5.128386 12.452092 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628704 4.122181 2.682956 1.561347 0.000000 16 C 5.024215 5.056563 3.890636 2.586331 1.481298 17 C 5.714561 5.736358 4.980063 3.819936 2.453980 18 C 6.258333 5.850915 5.294313 4.365695 2.817815 19 C 5.702979 4.905121 4.481224 3.868197 2.423774 20 C 4.781376 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610295 6.175268 3.881243 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797183 8.378071 6.037303 4.829519 4.722858 25 C 10.196039 9.647580 7.316275 6.184645 5.963937 26 C 11.282385 10.877391 8.511702 7.334574 7.169008 27 C 12.573999 12.067740 9.713649 8.584938 8.349687 28 C 12.880819 12.162912 9.875584 8.845531 8.506691 29 C 11.952311 11.086734 8.876141 7.929053 7.529481 30 C 10.587401 9.782271 7.545834 6.557552 6.198253 31 C 14.279610 13.501052 11.237141 10.243268 9.869083 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138245 5.499737 4.171004 2.766479 2.224052 35 H 7.320246 6.898263 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279486 9.328298 7.022081 5.721889 5.844138 38 H 11.212665 10.999969 8.625064 7.392720 7.329277 39 H 13.427759 13.012472 10.638090 9.481864 9.281462 40 H 12.381027 11.361390 9.251340 8.409312 7.941558 41 H 9.910311 8.963280 6.817146 5.928368 5.508963 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639399 2.650409 22 C 3.088601 4.139927 4.662536 4.592856 3.875156 23 C 4.715962 5.577416 6.323506 6.625966 6.135025 24 C 4.820080 5.568051 6.007118 6.186785 5.769622 25 C 6.076272 6.649522 6.900637 7.103980 6.835689 26 C 7.117841 7.662490 8.026899 8.355864 8.122740 27 C 8.330975 8.774385 9.005076 9.331534 9.188244 28 C 8.636388 8.996465 9.002768 9.223600 9.150625 29 C 7.811388 8.161265 8.023410 8.114914 8.038938 30 C 6.503797 6.954312 6.912314 6.977325 6.801536 31 C 10.003404 10.292272 10.215366 10.439695 10.434619 32 H 5.542343 6.151428 6.821005 6.422985 5.614793 33 H 5.553294 6.154428 6.026918 4.910643 3.901633 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383884 3.707714 2.727290 37 H 5.540316 6.346039 7.181664 7.589431 7.141489 38 H 7.142835 7.748198 8.297295 8.704361 8.420685 39 H 9.176915 9.611867 9.914203 10.307585 10.173931 40 H 8.327765 8.601433 8.286592 8.284613 8.272059 41 H 5.986717 6.428240 6.241202 6.155500 5.961909 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462701 10.891162 33 H 5.004230 6.456260 8.791102 8.601127 9.774765 34 H 2.957805 3.053307 4.256113 4.662599 6.006912 35 H 4.884525 5.290017 6.706000 6.302905 7.011578 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202064 7.348239 43 H 3.088172 4.117980 6.093898 6.143291 7.421958 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912161 13.231737 13.614572 12.742864 11.368137 33 H 11.064294 12.184794 12.158879 11.007409 9.758420 34 H 6.903668 8.188279 8.664674 7.980557 6.655787 35 H 8.074093 8.937186 8.866000 7.918071 6.934126 36 H 6.279603 7.341877 7.314919 6.218866 4.926319 37 H 2.908177 4.245192 5.286799 5.319340 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626678 9.738891 9.746279 8.644152 7.374206 43 H 8.543086 9.755002 9.981924 9.051248 7.732917 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061741 5.527237 6.130960 0.000000 35 H 9.992835 7.849672 7.017689 4.186072 0.000000 36 H 8.633567 6.862099 4.857737 3.968878 5.133718 37 H 6.629227 9.746044 9.767424 4.952514 7.506910 38 H 4.585855 11.765848 11.286065 6.767824 8.398972 39 H 2.674226 14.043825 13.169403 8.954150 9.822105 40 H 2.674246 13.218560 11.182821 8.615266 8.125963 41 H 4.599750 10.742164 8.866494 6.285944 6.313656 42 H 11.053986 5.194373 2.568139 4.800213 6.249701 43 H 11.343255 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639134 2.235954 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.532996 6.343168 4.959135 4.302032 0.000000 41 H 4.108976 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871677 10.715912 8.898206 43 H 3.242773 6.967332 8.596885 10.638610 9.472894 41 42 43 41 H 0.000000 42 H 6.538587 0.000000 43 H 7.079581 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666721478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000017 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2014 754. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000477 -0.000000064 -0.000001148 2 9 0.000000175 0.000002057 -0.000000105 3 9 0.000000593 0.000001147 0.000001078 4 8 -0.000000242 0.000000791 -0.000000891 5 1 -0.000000220 0.000001167 -0.000000961 6 7 0.000000335 0.000002254 0.000000162 7 7 0.000000042 0.000001609 -0.000000611 8 7 0.000000142 0.000001323 -0.000000016 9 7 -0.000000038 -0.000000782 -0.000000039 10 7 -0.000000157 -0.000003586 0.000000705 11 6 0.000000125 0.000002234 -0.000000440 12 6 0.000000338 0.000001675 0.000000317 13 6 0.000000061 0.000000603 0.000000001 14 6 -0.000000034 0.000000648 -0.000000197 15 6 0.000000095 0.000000831 0.000000168 16 6 0.000000163 0.000001334 -0.000000080 17 6 0.000000458 0.000001644 0.000000273 18 6 0.000000503 0.000001583 0.000000913 19 6 0.000000643 0.000001557 0.000001141 20 6 0.000000553 0.000000953 0.000000944 21 6 0.000000039 0.000000107 0.000000037 22 6 -0.000000150 -0.000000203 -0.000000323 23 6 -0.000000535 -0.000000728 -0.000001065 24 6 -0.000000314 -0.000000951 -0.000000412 25 6 -0.000000298 -0.000001556 -0.000000192 26 6 -0.000000482 -0.000001854 -0.000000644 27 6 -0.000000479 -0.000002454 -0.000000388 28 6 -0.000000214 -0.000002616 0.000000219 29 6 0.000000013 -0.000002254 0.000000623 30 6 -0.000000072 -0.000001793 0.000000431 31 6 -0.000000268 -0.000003075 0.000000619 32 1 0.000000069 0.000002689 -0.000000771 33 1 0.000000494 0.000001406 0.000000842 34 1 -0.000000069 0.000001355 -0.000000638 35 1 0.000000682 0.000001634 0.000001142 36 1 0.000000150 -0.000000196 0.000000470 37 1 -0.000000708 -0.000000842 -0.000001453 38 1 -0.000000672 -0.000001692 -0.000001105 39 1 -0.000000624 -0.000002618 -0.000000678 40 1 0.000000147 -0.000002460 0.000001192 41 1 0.000000088 -0.000001538 0.000000763 42 1 0.000000239 0.000000380 0.000000471 43 1 -0.000000095 0.000000277 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000041 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 38 39 137 DE= 5.00D-12 DEPred=-5.00D-12 R=-9.99D-01 Trust test=-9.99D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00006 0.00167 0.00185 0.00298 0.00728 Eigenvalues --- 0.01053 0.01222 0.01534 0.01581 0.01705 Eigenvalues --- 0.01816 0.01907 0.01950 0.02001 0.02064 Eigenvalues --- 0.02096 0.02124 0.02145 0.02169 0.02186 Eigenvalues --- 0.02192 0.02207 0.02225 0.02332 0.02406 Eigenvalues --- 0.02450 0.02518 0.02568 0.02675 0.02848 Eigenvalues --- 0.03237 0.03425 0.04301 0.05351 0.05479 Eigenvalues --- 0.05734 0.05891 0.06667 0.06730 0.07418 Eigenvalues --- 0.07713 0.08245 0.09141 0.09913 0.12298 Eigenvalues --- 0.13240 0.14476 0.15404 0.15655 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16081 0.16208 Eigenvalues --- 0.16841 0.17272 0.17969 0.19300 0.20404 Eigenvalues --- 0.21849 0.22239 0.22758 0.22864 0.23635 Eigenvalues --- 0.23895 0.24109 0.24505 0.24944 0.24954 Eigenvalues --- 0.25287 0.25881 0.27015 0.28373 0.28579 Eigenvalues --- 0.29866 0.30108 0.31245 0.32358 0.32503 Eigenvalues --- 0.33023 0.33641 0.34421 0.34609 0.35008 Eigenvalues --- 0.35052 0.35266 0.35314 0.35405 0.35422 Eigenvalues --- 0.35456 0.35579 0.35680 0.35965 0.36069 Eigenvalues --- 0.36201 0.37532 0.38791 0.40014 0.42330 Eigenvalues --- 0.42613 0.43450 0.45841 0.46129 0.46177 Eigenvalues --- 0.46821 0.47882 0.48539 0.49262 0.49741 Eigenvalues --- 0.51255 0.51897 0.52464 0.53159 0.54348 Eigenvalues --- 0.55596 0.56929 0.57748 0.58775 0.61290 Eigenvalues --- 0.64783 0.68542 1.29797 Eigenvalue 1 is 6.49D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50599 0.50256 0.47663 0.47321 0.06045 D83 D92 D75 D76 D4 1 0.06030 0.05704 0.05593 0.05109 -0.05045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.04851798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37461 0.62539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 -0.00000 -0.00001 -0.82766 D21 -2.98106 -0.00000 -0.00001 -0.00000 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00001 -0.00000 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00001 -0.00000 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00001 -0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00001 -0.00000 -0.00001 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 -0.00000 -0.00000 0.05977 D54 3.06512 0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00000 1.22669 D58 -2.05116 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00001 -0.00000 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00001 -0.00000 -0.00001 3.01608 D77 1.20739 -0.00000 -0.00001 -0.00000 -0.00001 1.20738 D78 -1.94718 -0.00000 -0.00001 -0.00000 -0.00001 -1.94718 D79 -2.72965 -0.00000 -0.00001 -0.00000 -0.00001 -2.72966 D80 0.39896 -0.00000 -0.00001 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11815 0.00000 0.00000 0.00000 0.00000 -3.11815 D86 0.02444 0.00000 0.00000 0.00000 0.00000 0.02444 D87 0.02602 -0.00000 0.00000 0.00000 0.00000 0.02602 D88 -3.11458 -0.00000 0.00000 0.00000 0.00000 -3.11457 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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=-9.840887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662851 5.297859 7.303293 2 9 0 -1.115652 7.886314 3.839824 3 9 0 3.871854 9.625138 3.880093 4 8 0 3.127806 5.625987 4.908676 5 1 0 3.270946 5.387740 3.971067 6 7 0 5.252035 7.466611 0.949492 7 7 0 4.356827 6.058989 2.460688 8 7 0 4.951658 7.099789 3.082314 9 7 0 2.052672 7.546149 8.478879 10 7 0 -0.381739 9.414898 15.449832 11 6 0 4.559859 6.325033 1.182967 12 6 0 5.477012 7.928136 2.168057 13 6 0 4.940470 7.187621 4.534577 14 6 0 3.542868 6.931904 5.064727 15 6 0 2.414132 8.001712 4.925897 16 6 0 1.062394 7.494029 4.595287 17 6 0 0.109788 8.335866 4.151072 18 6 0 0.327116 9.769110 4.247112 19 6 0 1.611743 10.168302 4.193270 20 6 0 2.643288 9.340759 4.360035 21 6 0 3.073863 7.582670 6.296113 22 6 0 2.299740 6.919820 7.366339 23 6 0 1.022789 5.519436 8.877778 24 6 0 1.327062 6.766046 9.352727 25 6 0 0.954271 7.320383 10.668126 26 6 0 0.241030 6.558356 11.603403 27 6 0 -0.105507 7.092101 12.834209 28 6 0 0.262380 8.406715 13.145985 29 6 0 0.975692 9.178376 12.222439 30 6 0 1.316692 8.633840 10.993389 31 6 0 -0.094509 8.965108 14.422083 32 1 0 4.195774 5.673633 0.401756 33 1 0 5.998557 8.836186 2.433843 34 1 0 0.841146 6.442066 4.726840 35 1 0 -0.509966 10.399759 4.541467 36 1 0 3.695246 8.382481 6.686662 37 1 0 0.469824 4.725188 9.357375 38 1 0 -0.047652 5.538353 11.374916 39 1 0 -0.657251 6.498894 13.554558 40 1 0 1.257528 10.195574 12.470278 41 1 0 1.868539 9.222133 10.270206 42 1 0 5.320257 8.165792 4.818338 43 1 0 5.591570 6.411145 4.945006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943344 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049984 4.280760 0.977937 0.000000 6 N 7.612918 7.005541 3.892629 4.855448 4.168493 7 N 5.593537 5.932045 3.868762 2.773198 1.977615 8 N 5.646226 6.164794 2.860037 2.972226 2.558474 9 N 2.566861 5.628038 5.364741 4.193958 5.144248 10 N 9.353954 11.733179 12.328671 11.738345 12.701266 11 C 6.848806 6.458166 4.317236 4.052203 3.211436 12 C 6.916418 6.801454 2.896103 4.281314 3.817222 13 C 4.688260 6.135752 2.740761 2.421652 2.518815 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677942 3.694895 2.419539 2.480665 2.911818 16 C 3.537938 2.338481 3.598082 2.802450 3.115094 17 C 4.645212 1.341892 3.986075 4.126238 4.326288 18 C 5.578218 2.406737 3.566595 5.044502 5.285711 19 C 5.778934 3.573665 2.345466 4.841785 5.065186 20 C 5.095985 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865962 3.262761 2.399271 3.203498 22 C 1.743664 5.003530 4.684463 2.898243 3.849466 23 C 1.713995 5.962886 7.067589 4.494021 5.398830 24 C 2.543326 6.133021 6.678330 4.928692 5.885633 25 C 3.989335 7.157553 7.739611 6.384865 7.345250 26 C 4.701210 7.992322 9.068493 7.349978 8.294775 27 C 6.077617 9.085709 10.119875 8.684347 9.636419 28 C 6.764862 9.422017 10.018463 9.154036 10.116561 29 C 6.303063 8.735638 8.842064 8.410839 9.366016 30 C 4.986522 7.592666 7.623024 7.025030 7.979303 31 C 8.198426 10.686006 11.282784 10.584798 11.547622 32 H 7.361258 6.702799 5.274291 4.631970 3.698246 33 H 7.418198 7.313755 2.690158 4.967030 4.657757 34 H 2.936413 2.588765 4.475949 2.434721 2.754401 35 H 6.195014 2.678911 4.498645 6.013080 6.304046 36 H 3.745098 5.612077 3.074446 3.328886 4.064844 37 H 2.443464 6.553611 8.098391 5.259965 6.107174 38 H 4.422869 7.964368 9.393440 7.204407 8.114971 39 H 6.775225 9.824007 11.130205 9.478392 10.416751 40 H 7.130894 9.243885 8.997299 9.030886 9.970242 41 H 4.923902 7.213849 6.708892 6.577540 7.506562 42 H 5.270357 6.515867 2.260058 3.356429 3.554592 43 H 4.715481 6.955888 3.797527 2.586102 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613577 6.142171 0.000000 10 N 15.677853 14.227930 13.666029 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190166 14.592497 13 C 3.609396 2.432173 1.454960 4.901575 12.346233 14 C 4.488020 2.864530 2.437793 3.775502 11.376212 15 C 4.914450 3.691272 3.263633 3.600260 10.980310 16 C 5.553888 4.179611 4.191765 4.008198 11.117392 17 C 6.119511 5.106751 5.110169 4.809196 11.360805 18 C 6.358508 5.761500 5.465201 5.082022 11.230711 19 C 5.574312 5.236772 4.669586 5.043466 11.456517 20 C 4.685061 4.160979 3.461660 4.531482 11.495211 21 C 5.774448 4.321815 3.753370 2.410111 9.954337 22 C 7.084557 5.388697 5.041620 1.300413 8.874604 23 C 9.194331 7.251619 7.177808 2.308104 7.767833 24 C 9.301105 7.561720 7.250321 1.377926 6.863754 25 C 10.627512 8.973881 8.577430 2.459728 5.388565 26 C 11.808510 10.038845 9.751519 3.744387 4.831427 27 C 13.041855 11.339739 10.985191 4.881884 3.509013 28 C 13.211165 11.681262 11.179215 5.072238 2.595965 29 C 12.177709 10.791406 10.181882 4.223541 3.509220 30 C 10.850309 9.416967 8.840328 2.836811 4.832661 31 C 14.571949 13.089495 12.551237 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167724 33 H 2.153213 3.226270 2.128752 7.333258 14.507207 34 H 5.896947 4.200263 4.475866 4.094458 11.194451 35 H 7.396371 6.845261 6.545859 5.496673 10.953485 36 H 6.014776 4.867767 4.026809 2.570903 9.720126 37 H 10.053727 8.028207 8.068578 3.351863 7.735410 38 H 11.853030 9.956604 9.808080 4.102394 5.634195 39 H 13.955064 12.182301 11.894908 5.848328 3.488703 40 H 12.495273 11.265385 10.552931 4.856231 3.489182 41 H 10.070035 8.785535 8.104058 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128548 43 H 4.146495 2.796505 2.086466 5.128381 12.452081 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622718 1.516490 0.000000 15 C 4.628707 4.122175 2.682956 1.561347 0.000000 16 C 5.024216 5.056555 3.890636 2.586331 1.481298 17 C 5.714563 5.736348 4.980063 3.819936 2.453980 18 C 6.258336 5.850905 5.294313 4.365695 2.817815 19 C 5.702985 4.905114 4.481224 3.868198 2.423775 20 C 4.781382 3.851009 3.153333 2.666161 1.471652 21 C 5.471206 4.789083 2.596785 1.469616 1.577444 22 C 6.610296 6.175265 3.881243 2.615900 2.671953 23 C 8.507054 8.406087 6.082307 4.783850 4.869794 24 C 8.797184 8.378068 6.037301 4.829518 4.722861 25 C 10.196040 9.647576 7.316272 6.184645 5.963941 26 C 11.282386 10.877388 8.511699 7.334573 7.169012 27 C 12.574000 12.067736 9.713644 8.584937 8.349692 28 C 12.880820 12.162908 9.875579 8.845530 8.506698 29 C 11.952313 11.086730 8.876136 7.929053 7.529487 30 C 10.587403 9.782268 7.545831 6.557551 6.198259 31 C 14.279612 13.501048 11.237136 10.243267 9.869090 32 H 1.080357 3.137543 4.463961 4.873688 5.390923 33 H 3.152845 1.080373 2.872351 4.071640 4.444635 34 H 5.138245 5.499730 4.171004 2.766479 2.224052 35 H 7.320249 6.898254 6.326541 5.359597 3.801154 36 H 5.938965 4.878413 2.758576 2.181299 2.210550 37 H 9.279485 9.328296 7.022082 5.721890 5.844137 38 H 11.212665 10.999965 8.625061 7.392720 7.329281 39 H 13.427760 13.012468 10.638086 9.481863 9.281468 40 H 12.381029 11.361386 9.251335 8.409311 7.941565 41 H 9.910314 8.963277 6.817143 5.928367 5.508969 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901895 3.166359 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088603 4.139930 4.662539 4.592858 3.875156 23 C 4.715963 5.577419 6.323508 6.625967 6.135024 24 C 4.820087 5.568061 6.007128 6.186791 5.769624 25 C 6.076283 6.649538 6.900652 7.103990 6.835694 26 C 7.117852 7.662507 8.026915 8.355874 8.122745 27 C 8.330988 8.774404 9.005096 9.331547 9.188251 28 C 8.636402 8.996486 9.002791 9.223615 9.150632 29 C 7.811401 8.161286 8.023432 8.114929 8.038946 30 C 6.503809 6.954330 6.912333 6.977337 6.801542 31 C 10.003419 10.292296 10.215391 10.439711 10.434627 32 H 5.542348 6.151433 6.821013 6.422994 5.614802 33 H 5.553282 6.154413 6.026902 4.910627 3.901621 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383885 3.707714 2.727289 37 H 5.540316 6.346040 7.181664 7.589430 7.141488 38 H 7.142845 7.748213 8.297309 8.704370 8.420689 39 H 9.176928 9.611887 9.914224 10.307599 10.173937 40 H 8.327779 8.601455 8.286616 8.284629 8.272067 41 H 5.986728 6.428256 6.241220 6.155512 5.961915 42 H 4.316297 5.255774 5.275262 4.260732 2.959181 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324845 9.051771 9.462703 10.891165 33 H 5.004225 6.456255 8.791098 8.601122 9.774759 34 H 2.957806 3.053310 4.256116 4.662607 6.006923 35 H 4.884527 5.290021 6.706003 6.302917 7.011597 36 H 1.085515 2.132785 4.487765 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202062 7.348236 43 H 3.088173 4.117979 6.093898 6.143288 7.421951 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231740 13.614577 12.742869 11.368141 33 H 11.064288 12.184787 12.158872 11.007402 9.758413 34 H 6.903679 8.188292 8.664688 7.980570 6.655798 35 H 8.074114 8.937212 8.866029 7.918099 6.934150 36 H 6.279601 7.341875 7.314917 6.218863 4.926317 37 H 2.908177 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626674 9.738886 9.746274 8.644147 7.374202 43 H 8.543079 9.754994 9.981915 9.051240 7.732909 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061755 5.527239 6.130949 0.000000 35 H 9.992867 7.849679 7.017672 4.186072 0.000000 36 H 8.633564 6.862101 4.857732 3.968879 5.133720 37 H 6.629227 9.746043 9.767420 4.952515 7.506912 38 H 4.585855 11.765849 11.286060 6.767834 8.398990 39 H 2.674226 14.043828 13.169397 8.954163 9.822130 40 H 2.674246 13.218566 11.182814 8.615279 8.125994 41 H 4.599750 10.742168 8.866487 6.285954 6.313679 42 H 11.053981 5.194374 2.568139 4.800212 6.249702 43 H 11.343244 4.809708 3.514599 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.532993 6.343167 4.959135 4.302032 0.000000 41 H 4.108973 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871674 10.715908 8.898200 43 H 3.242773 6.967333 8.596879 10.638602 9.472885 41 42 43 41 H 0.000000 42 H 6.538583 0.000000 43 H 7.079574 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663543623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000014 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2429 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000432 -0.000000127 -0.000001106 2 9 0.000000261 0.000002084 -0.000000041 3 9 0.000000613 0.000001104 0.000001033 4 8 -0.000000246 0.000000751 -0.000000869 5 1 -0.000000244 0.000001189 -0.000000983 6 7 0.000000370 0.000002214 0.000000117 7 7 -0.000000091 0.000001750 -0.000000579 8 7 0.000000153 0.000001255 -0.000000055 9 7 -0.000000158 -0.000000703 -0.000000016 10 7 -0.000000219 -0.000003553 0.000000701 11 6 0.000000093 0.000002290 -0.000000461 12 6 0.000000424 0.000001593 0.000000394 13 6 0.000000086 0.000000604 -0.000000010 14 6 0.000000007 0.000000617 -0.000000250 15 6 0.000000220 0.000000841 0.000000230 16 6 0.000000109 0.000001293 -0.000000138 17 6 0.000000301 0.000001719 0.000000213 18 6 0.000000606 0.000001624 0.000000945 19 6 0.000000603 0.000001364 0.000001192 20 6 0.000000481 0.000001185 0.000000849 21 6 0.000000042 0.000000118 0.000000061 22 6 -0.000000168 -0.000000248 -0.000000297 23 6 -0.000000497 -0.000000704 -0.000001030 24 6 -0.000000310 -0.000001004 -0.000000468 25 6 -0.000000281 -0.000001557 -0.000000203 26 6 -0.000000483 -0.000001859 -0.000000606 27 6 -0.000000467 -0.000002337 -0.000000371 28 6 -0.000000254 -0.000002587 0.000000280 29 6 -0.000000060 -0.000002309 0.000000710 30 6 -0.000000052 -0.000001782 0.000000448 31 6 -0.000000175 -0.000003168 0.000000459 32 1 0.000000028 0.000002714 -0.000000781 33 1 0.000000541 0.000001385 0.000000831 34 1 -0.000000078 0.000001281 -0.000000626 35 1 0.000000693 0.000001623 0.000001179 36 1 0.000000181 -0.000000172 0.000000475 37 1 -0.000000689 -0.000000844 -0.000001468 38 1 -0.000000668 -0.000001703 -0.000001113 39 1 -0.000000628 -0.000002613 -0.000000701 40 1 0.000000141 -0.000002469 0.000001173 41 1 0.000000106 -0.000001537 0.000000755 42 1 0.000000243 0.000000395 0.000000471 43 1 -0.000000099 0.000000282 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 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 39 138 DE= 9.09D-12 DEPred=-9.84D-12 R=-9.24D-01 Trust test=-9.24D-01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.47634328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45395 0.54605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 -0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00000 -0.00000 0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00000 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 0.00000 -0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05977 -0.00000 0.00000 -0.00000 0.00000 0.05977 D54 3.06511 -0.00000 0.00000 -0.00000 0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00000 -0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 -0.00000 0.00000 -0.11254 D76 3.01608 0.00000 0.00001 -0.00000 0.00000 3.01608 D77 1.20738 0.00000 0.00000 -0.00000 0.00000 1.20738 D78 -1.94718 0.00000 0.00000 -0.00000 0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 -0.00000 0.00000 -2.72966 D80 0.39896 0.00000 0.00000 -0.00000 0.00000 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11815 -0.00000 -0.00000 0.00000 -0.00000 -3.11815 D86 0.02444 -0.00000 -0.00000 0.00000 -0.00000 0.02444 D87 0.02602 0.00000 -0.00000 0.00000 -0.00000 0.02602 D88 -3.11457 0.00000 -0.00000 0.00000 -0.00000 -3.11457 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.913366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297856 7.303295 2 9 0 -1.115652 7.886314 3.839830 3 9 0 3.871855 9.625137 3.880093 4 8 0 3.127807 5.625986 4.908675 5 1 0 3.270944 5.387740 3.971066 6 7 0 5.252034 7.466612 0.949491 7 7 0 4.356822 6.058993 2.460686 8 7 0 4.951657 7.099789 3.082313 9 7 0 2.052673 7.546148 8.478879 10 7 0 -0.381745 9.414900 15.449829 11 6 0 4.559854 6.325037 1.182965 12 6 0 5.477014 7.928135 2.168056 13 6 0 4.940470 7.187620 4.534576 14 6 0 3.542869 6.931903 5.064727 15 6 0 2.414134 8.001711 4.925899 16 6 0 1.062394 7.494029 4.595290 17 6 0 0.109789 8.335866 4.151076 18 6 0 0.327116 9.769110 4.247116 19 6 0 1.611744 10.168302 4.193273 20 6 0 2.643288 9.340758 4.360036 21 6 0 3.073865 7.582669 6.296113 22 6 0 2.299743 6.919819 7.366340 23 6 0 1.022793 5.519434 8.877779 24 6 0 1.327064 6.766045 9.352727 25 6 0 0.954271 7.320383 10.668126 26 6 0 0.241030 6.558356 11.603403 27 6 0 -0.105509 7.092102 12.834207 28 6 0 0.262377 8.406717 13.145983 29 6 0 0.975689 9.178377 12.222438 30 6 0 1.316691 8.633840 10.993388 31 6 0 -0.094513 8.965110 14.422080 32 1 0 4.195765 5.673639 0.401753 33 1 0 5.998563 8.836183 2.433842 34 1 0 0.841147 6.442066 4.726843 35 1 0 -0.509965 10.399759 4.541472 36 1 0 3.695249 8.382479 6.686662 37 1 0 0.469830 4.725186 9.357377 38 1 0 -0.047652 5.538353 11.374916 39 1 0 -0.657253 6.498895 13.554556 40 1 0 1.257525 10.195576 12.470276 41 1 0 1.868539 9.222134 10.270205 42 1 0 5.320258 8.165791 4.818337 43 1 0 5.591571 6.411143 4.945003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049982 4.280759 0.977937 0.000000 6 N 7.612919 7.005543 3.892628 4.855449 4.168494 7 N 5.593536 5.932041 3.868759 2.773198 1.977614 8 N 5.646226 6.164794 2.860036 2.972226 2.558474 9 N 2.566861 5.628035 5.364741 4.193959 5.144248 10 N 9.353954 11.733170 12.328670 11.738345 12.701266 11 C 6.848806 6.458164 4.317233 4.052203 3.211436 12 C 6.916419 6.801457 2.896105 4.281315 3.817224 13 C 4.688259 6.135752 2.740761 2.421652 2.518815 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911817 16 C 3.537940 2.338481 3.598082 2.802450 3.115092 17 C 4.645213 1.341892 3.986075 4.126238 4.326287 18 C 5.578220 2.406737 3.566595 5.044502 5.285710 19 C 5.778935 3.573665 2.345466 4.841785 5.065185 20 C 5.095986 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262762 2.399271 3.203498 22 C 1.743664 5.003529 4.684463 2.898243 3.849466 23 C 1.713995 5.962885 7.067589 4.494021 5.398830 24 C 2.543326 6.133017 6.678330 4.928692 5.885633 25 C 3.989335 7.157547 7.739611 6.384866 7.345250 26 C 4.701210 7.992316 9.068492 7.349978 8.294775 27 C 6.077617 9.085703 10.119874 8.684347 9.636418 28 C 6.764862 9.422010 10.018463 9.154037 10.116561 29 C 6.303063 8.735631 8.842063 8.410839 9.366016 30 C 4.986522 7.592660 7.623024 7.025030 7.979303 31 C 8.198426 10.685998 11.282783 10.584799 11.547622 32 H 7.361258 6.702794 5.274286 4.631971 3.698246 33 H 7.418199 7.313761 2.690163 4.967031 4.657759 34 H 2.936414 2.588765 4.475949 2.434721 2.754400 35 H 6.195016 2.678911 4.498645 6.013080 6.304044 36 H 3.745098 5.612076 3.074446 3.328886 4.064844 37 H 2.443464 6.553611 8.098391 5.259965 6.107174 38 H 4.422869 7.964362 9.393439 7.204407 8.114971 39 H 6.775225 9.824000 11.130204 9.478392 10.416751 40 H 7.130894 9.243877 8.997298 9.030887 9.970242 41 H 4.923902 7.213844 6.708891 6.577540 7.506562 42 H 5.270357 6.515867 2.260059 3.356429 3.554592 43 H 4.715480 6.955887 3.797527 2.586102 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142172 0.000000 10 N 15.677854 14.227929 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190167 14.592499 13 C 3.609396 2.432173 1.454960 4.901575 12.346234 14 C 4.488020 2.864528 2.437793 3.775502 11.376213 15 C 4.914451 3.691269 3.263633 3.600258 10.980308 16 C 5.553889 4.179607 4.191764 4.008196 11.117387 17 C 6.119513 5.106746 5.110169 4.809193 11.360799 18 C 6.358509 5.761495 5.465200 5.082019 11.230704 19 C 5.574313 5.236767 4.669585 5.043464 11.456512 20 C 4.685061 4.160975 3.461659 4.531480 11.495209 21 C 5.774449 4.321813 3.753370 2.410111 9.954337 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767832 24 C 9.301105 7.561719 7.250321 1.377926 6.863754 25 C 10.627512 8.973880 8.577431 2.459728 5.388565 26 C 11.808511 10.038844 9.751520 3.744387 4.831427 27 C 13.041856 11.339738 10.985192 4.881884 3.509013 28 C 13.211165 11.681261 11.179216 5.072238 2.595965 29 C 12.177709 10.791405 10.181883 4.223541 3.509220 30 C 10.850309 9.416965 8.840328 2.836811 4.832661 31 C 14.571950 13.089494 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167721 33 H 2.153213 3.226270 2.128752 7.333260 14.507210 34 H 5.896949 4.200260 4.475866 4.094456 11.194447 35 H 7.396372 6.845256 6.545858 5.496670 10.953476 36 H 6.014776 4.867766 4.026809 2.570903 9.720127 37 H 10.053728 8.028207 8.068578 3.351863 7.735410 38 H 11.853031 9.956603 9.808080 4.102394 5.634195 39 H 13.955065 12.182300 11.894908 5.848328 3.488703 40 H 12.495273 11.265383 10.552932 4.856231 3.489182 41 H 10.070035 8.785534 8.104059 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128550 43 H 4.146495 2.796507 2.086466 5.128383 12.452085 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628705 4.122177 2.682956 1.561347 0.000000 16 C 5.024214 5.056558 3.890635 2.586331 1.481298 17 C 5.714560 5.736351 4.980063 3.819936 2.453980 18 C 6.258333 5.850908 5.294313 4.365695 2.817815 19 C 5.702981 4.905117 4.481224 3.868198 2.423775 20 C 4.781379 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175266 3.881243 2.615900 2.671953 23 C 8.507054 8.406088 6.082307 4.783850 4.869794 24 C 8.797184 8.378069 6.037302 4.829518 4.722860 25 C 10.196040 9.647578 7.316273 6.184645 5.963940 26 C 11.282385 10.877389 8.511700 7.334573 7.169011 27 C 12.573999 12.067738 9.713646 8.584937 8.349691 28 C 12.880819 12.162909 9.875580 8.845530 8.506696 29 C 11.952312 11.086732 8.876138 7.929053 7.529485 30 C 10.587402 9.782269 7.545832 6.557551 6.198257 31 C 14.279611 13.501049 11.237138 10.243268 9.869088 32 H 1.080357 3.137543 4.463961 4.873687 5.390920 33 H 3.152845 1.080373 2.872351 4.071642 4.444639 34 H 5.138244 5.499732 4.171004 2.766479 2.224051 35 H 7.320246 6.898257 6.326541 5.359597 3.801154 36 H 5.938964 4.878413 2.758576 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721890 5.844138 38 H 11.212665 10.999966 8.625062 7.392720 7.329280 39 H 13.427759 13.012469 10.638087 9.481863 9.281466 40 H 12.381028 11.361387 9.251336 8.409311 7.941563 41 H 9.910312 8.963278 6.817144 5.928368 5.508967 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901896 3.166358 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088603 4.139929 4.662539 4.592857 3.875156 23 C 4.715963 5.577418 6.323507 6.625967 6.135024 24 C 4.820085 5.568059 6.007125 6.186789 5.769624 25 C 6.076280 6.649534 6.900648 7.103987 6.835692 26 C 7.117848 7.662503 8.026911 8.355872 8.122744 27 C 8.330984 8.774399 9.005091 9.331544 9.188249 28 C 8.636398 8.996481 9.002785 9.223611 9.150630 29 C 7.811397 8.161280 8.023426 8.114925 8.038943 30 C 6.503806 6.954325 6.912328 6.977334 6.801540 31 C 10.003415 10.292289 10.215384 10.439707 10.434625 32 H 5.542344 6.151429 6.821007 6.422989 5.614797 33 H 5.553287 6.154419 6.026908 4.910633 3.901626 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383885 3.707715 2.727289 37 H 5.540316 6.346040 7.181664 7.589431 7.141488 38 H 7.142842 7.748209 8.297306 8.704368 8.420688 39 H 9.176924 9.611882 9.914218 10.307595 10.173935 40 H 8.327775 8.601449 8.286609 8.284625 8.272064 41 H 5.986725 6.428252 6.241215 6.155509 5.961913 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324844 9.051770 9.462702 10.891164 33 H 5.004227 6.456257 8.791099 8.601124 9.774761 34 H 2.957806 3.053309 4.256115 4.662605 6.006919 35 H 4.884527 5.290021 6.706003 6.302914 7.011593 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202062 7.348237 43 H 3.088173 4.117979 6.093899 6.143289 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231739 13.614575 12.742867 11.368139 33 H 11.064290 12.184790 12.158874 11.007405 9.758416 34 H 6.903676 8.188288 8.664684 7.980567 6.655795 35 H 8.074109 8.937205 8.866022 7.918092 6.934144 36 H 6.279601 7.341876 7.314918 6.218864 4.926317 37 H 2.908177 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738887 9.746276 8.644149 7.374203 43 H 8.543082 9.754996 9.981918 9.051243 7.732912 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061751 5.527237 6.130953 0.000000 35 H 9.992859 7.849674 7.017678 4.186072 0.000000 36 H 8.633565 6.862100 4.857734 3.968878 5.133720 37 H 6.629227 9.746043 9.767422 4.952515 7.506912 38 H 4.585855 11.765848 11.286062 6.767831 8.398986 39 H 2.674226 14.043827 13.169399 8.954159 9.822124 40 H 2.674246 13.218563 11.182817 8.615275 8.125986 41 H 4.599750 10.742166 8.866490 6.285951 6.313673 42 H 11.053983 5.194374 2.568139 4.800213 6.249702 43 H 11.343248 4.809709 3.514597 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.532994 6.343167 4.959135 4.302032 0.000000 41 H 4.108974 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871675 10.715909 8.898202 43 H 3.242773 6.967333 8.596881 10.638604 9.472888 41 42 43 41 H 0.000000 42 H 6.538585 0.000000 43 H 7.079577 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664754095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000501 -0.000000142 -0.000001118 2 9 0.000000340 0.000002091 -0.000000047 3 9 0.000000675 0.000001114 0.000001046 4 8 -0.000000271 0.000000751 -0.000000853 5 1 -0.000000221 0.000001191 -0.000000984 6 7 0.000000338 0.000002254 0.000000139 7 7 0.000000048 0.000001661 -0.000000583 8 7 0.000000122 0.000001301 -0.000000065 9 7 -0.000000127 -0.000000702 0.000000057 10 7 -0.000000192 -0.000003554 0.000000751 11 6 0.000000149 0.000002243 -0.000000441 12 6 0.000000318 0.000001641 0.000000368 13 6 0.000000091 0.000000596 -0.000000043 14 6 0.000000027 0.000000564 -0.000000262 15 6 0.000000292 0.000000851 0.000000296 16 6 0.000000044 0.000001288 -0.000000144 17 6 0.000000201 0.000001770 0.000000172 18 6 0.000000700 0.000001655 0.000000918 19 6 0.000000586 0.000001213 0.000001227 20 6 0.000000352 0.000001320 0.000000816 21 6 0.000000047 0.000000145 0.000000034 22 6 -0.000000185 -0.000000259 -0.000000275 23 6 -0.000000518 -0.000000686 -0.000001049 24 6 -0.000000279 -0.000001029 -0.000000509 25 6 -0.000000284 -0.000001561 -0.000000227 26 6 -0.000000510 -0.000001869 -0.000000578 27 6 -0.000000434 -0.000002263 -0.000000338 28 6 -0.000000258 -0.000002557 0.000000361 29 6 -0.000000095 -0.000002357 0.000000773 30 6 -0.000000060 -0.000001743 0.000000460 31 6 -0.000000153 -0.000003233 0.000000274 32 1 0.000000057 0.000002693 -0.000000782 33 1 0.000000502 0.000001404 0.000000830 34 1 -0.000000080 0.000001221 -0.000000618 35 1 0.000000689 0.000001615 0.000001169 36 1 0.000000183 -0.000000156 0.000000485 37 1 -0.000000688 -0.000000828 -0.000001482 38 1 -0.000000671 -0.000001703 -0.000001117 39 1 -0.000000614 -0.000002619 -0.000000715 40 1 0.000000147 -0.000002479 0.000001161 41 1 0.000000099 -0.000001536 0.000000746 42 1 0.000000241 0.000000411 0.000000479 43 1 -0.000000108 0.000000285 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000037 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.09D-11 DEPred=-3.91D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.82091150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67498 0.32502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64379 D7 2.86326 0.00000 0.00000 0.00000 0.00000 2.86327 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82766 D21 -2.98107 -0.00000 -0.00000 -0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30568 D24 0.15227 -0.00000 -0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00001 -0.00001 2.30128 D52 -0.82526 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 -0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00001 0.00001 1.22670 D58 -2.05116 -0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74809 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 0.00000 0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 0.00000 0.00000 3.01608 D77 1.20738 -0.00000 -0.00000 0.00000 -0.00000 1.20738 D78 -1.94718 -0.00000 -0.00000 0.00000 -0.00000 -1.94718 D79 -2.72966 -0.00000 -0.00000 0.00000 -0.00000 -2.72966 D80 0.39896 -0.00000 -0.00000 0.00000 0.00000 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11815 0.00000 0.00000 0.00000 0.00000 -3.11815 D86 0.02444 -0.00000 0.00000 0.00000 0.00000 0.02444 D87 0.02602 -0.00000 0.00000 0.00000 0.00000 0.02602 D88 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D89 -3.13902 -0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.672492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662855 5.297857 7.303293 2 9 0 -1.115656 7.886320 3.839842 3 9 0 3.871851 9.625137 3.880083 4 8 0 3.127807 5.625987 4.908674 5 1 0 3.270947 5.387739 3.971065 6 7 0 5.252036 7.466606 0.949489 7 7 0 4.356830 6.058986 2.460687 8 7 0 4.951658 7.099788 3.082311 9 7 0 2.052674 7.546149 8.478878 10 7 0 -0.381747 9.414900 15.449827 11 6 0 4.559862 6.325027 1.182965 12 6 0 5.477012 7.928133 2.168053 13 6 0 4.940470 7.187622 4.534574 14 6 0 3.542869 6.931904 5.064725 15 6 0 2.414134 8.001712 4.925897 16 6 0 1.062393 7.494031 4.595291 17 6 0 0.109786 8.335870 4.151084 18 6 0 0.327115 9.769114 4.247130 19 6 0 1.611742 10.168304 4.193281 20 6 0 2.643288 9.340760 4.360036 21 6 0 3.073866 7.582670 6.296112 22 6 0 2.299743 6.919820 7.366339 23 6 0 1.022793 5.519435 8.877777 24 6 0 1.327064 6.766045 9.352726 25 6 0 0.954271 7.320383 10.668124 26 6 0 0.241030 6.558356 11.603401 27 6 0 -0.105509 7.092102 12.834206 28 6 0 0.262376 8.406716 13.145981 29 6 0 0.975688 9.178377 12.222436 30 6 0 1.316690 8.633840 10.993386 31 6 0 -0.094515 8.965109 14.422078 32 1 0 4.195778 5.673625 0.401755 33 1 0 5.998555 8.836185 2.433837 34 1 0 0.841146 6.442067 4.726841 35 1 0 -0.509964 10.399763 4.541494 36 1 0 3.695250 8.382479 6.686661 37 1 0 0.469829 4.725186 9.357375 38 1 0 -0.047651 5.538352 11.374914 39 1 0 -0.657254 6.498895 13.554555 40 1 0 1.257523 10.195576 12.470275 41 1 0 1.868538 9.222134 10.270204 42 1 0 5.320256 8.165794 4.818334 43 1 0 5.591572 6.411147 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139627 0.000000 3 F 5.943347 5.282076 0.000000 4 O 2.826297 4.925291 4.195808 0.000000 5 H 3.701051 5.049991 4.280759 0.977937 0.000000 6 N 7.612918 7.005555 3.892627 4.855447 4.168491 7 N 5.593537 5.932059 3.868763 2.773198 1.977614 8 N 5.646226 6.164802 2.860037 2.972225 2.558473 9 N 2.566861 5.628027 5.364747 4.193959 5.144249 10 N 9.353954 11.733155 12.328676 11.738345 12.701266 11 C 6.848806 6.458183 4.317236 4.052202 3.211435 12 C 6.916418 6.801462 2.896102 4.281313 3.817221 13 C 4.688259 6.135755 2.740763 2.421653 2.518815 14 C 3.348992 4.910509 2.960592 1.379148 1.911669 15 C 3.677943 3.694895 2.419540 2.480665 2.911818 16 C 3.537939 2.338481 3.598081 2.802451 3.115098 17 C 4.645209 1.341892 3.986073 4.126241 4.326294 18 C 5.578214 2.406737 3.566595 5.044504 5.285716 19 C 5.778931 3.573663 2.345466 4.841785 5.065189 20 C 5.095986 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865959 3.262767 2.399271 3.203499 22 C 1.743664 5.003524 4.684468 2.898243 3.849466 23 C 1.713995 5.962877 7.067593 4.494021 5.398830 24 C 2.543326 6.133008 6.678335 4.928692 5.885633 25 C 3.989335 7.157536 7.739617 6.384866 7.345250 26 C 4.701210 7.992305 9.068498 7.349978 8.294775 27 C 6.077617 9.085690 10.119880 8.684347 9.636419 28 C 6.764862 9.421996 10.018469 9.154037 10.116561 29 C 6.303063 8.735618 8.842070 8.410839 9.366017 30 C 4.986522 7.592647 7.623031 7.025031 7.979304 31 C 8.198426 10.685983 11.282790 10.584798 11.547622 32 H 7.361258 6.702819 5.274290 4.631970 3.698245 33 H 7.418198 7.313760 2.690156 4.967029 4.657756 34 H 2.936415 2.588766 4.475947 2.434722 2.754403 35 H 6.195008 2.678912 4.498645 6.013080 6.304050 36 H 3.745098 5.612074 3.074454 3.328886 4.064845 37 H 2.443464 6.553603 8.098395 5.259965 6.107174 38 H 4.422869 7.964353 9.393444 7.204407 8.114972 39 H 6.775225 9.823987 11.130210 9.478392 10.416751 40 H 7.130894 9.243864 8.997305 9.030887 9.970242 41 H 4.923902 7.213832 6.708898 6.577541 7.506563 42 H 5.270357 6.515866 2.260060 3.356429 3.554591 43 H 4.715480 6.955891 3.797529 2.586104 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613578 6.142172 0.000000 10 N 15.677855 14.227931 13.666031 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411364 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901575 12.346234 14 C 4.488020 2.864530 2.437794 3.775502 11.376213 15 C 4.914453 3.691276 3.263634 3.600258 10.980307 16 C 5.553893 4.179618 4.191768 4.008194 11.117384 17 C 6.119523 5.106763 5.110177 4.809186 11.360787 18 C 6.358523 5.761513 5.465209 5.082009 11.230689 19 C 5.574324 5.236782 4.669592 5.043457 11.456502 20 C 4.685066 4.160985 3.461663 4.531480 11.495207 21 C 5.774450 4.321816 3.753371 2.410111 9.954337 22 C 7.084558 5.388698 5.041620 1.300413 8.874604 23 C 9.194331 7.251619 7.177808 2.308104 7.767832 24 C 9.301106 7.561720 7.250322 1.377926 6.863753 25 C 10.627513 8.973882 8.577431 2.459727 5.388564 26 C 11.808512 10.038845 9.751520 3.744387 4.831427 27 C 13.041857 11.339740 10.985192 4.881884 3.509013 28 C 13.211167 11.681263 11.179217 5.072238 2.595965 29 C 12.177711 10.791407 10.181884 4.223541 3.509220 30 C 10.850311 9.416968 8.840329 2.836811 4.832660 31 C 14.571951 13.089496 12.551239 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563828 16.167725 33 H 2.153213 3.226270 2.128752 7.333259 14.507210 34 H 5.896949 4.200267 4.475867 4.094457 11.194447 35 H 7.396387 6.845275 6.545866 5.496655 10.953453 36 H 6.014778 4.867769 4.026810 2.570903 9.720127 37 H 10.053727 8.028207 8.068578 3.351863 7.735410 38 H 11.853031 9.956604 9.808081 4.102394 5.634195 39 H 13.955065 12.182301 11.894908 5.848328 3.488703 40 H 12.495275 11.265386 10.552933 4.856231 3.489182 41 H 10.070038 8.785537 8.104060 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128551 43 H 4.146495 2.796505 2.086466 5.128381 12.452083 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622719 1.516490 0.000000 15 C 4.628711 4.122177 2.682955 1.561347 0.000000 16 C 5.024224 5.056559 3.890637 2.586332 1.481298 17 C 5.714578 5.736355 4.980065 3.819937 2.453980 18 C 6.258353 5.850915 5.294314 4.365695 2.817815 19 C 5.702998 4.905122 4.481224 3.868197 2.423774 20 C 4.781389 3.851012 3.153333 2.666161 1.471652 21 C 5.471208 4.789084 2.596784 1.469617 1.577444 22 C 6.610297 6.175266 3.881243 2.615900 2.671953 23 C 8.507054 8.406087 6.082307 4.783850 4.869793 24 C 8.797185 8.378069 6.037302 4.829518 4.722859 25 C 10.196042 9.647578 7.316273 6.184645 5.963940 26 C 11.282386 10.877389 8.511700 7.334573 7.169011 27 C 12.574001 12.067738 9.713646 8.584938 8.349690 28 C 12.880822 12.162910 9.875580 8.845530 8.506695 29 C 11.952315 11.086733 8.876138 7.929053 7.529485 30 C 10.587405 9.782270 7.545832 6.557552 6.198257 31 C 14.279613 13.501050 11.237138 10.243268 9.869088 32 H 1.080357 3.137543 4.463961 4.873689 5.390928 33 H 3.152845 1.080373 2.872351 4.071640 4.444635 34 H 5.138249 5.499731 4.171004 2.766480 2.224052 35 H 7.320267 6.898264 6.326541 5.359595 3.801153 36 H 5.938968 4.878415 2.758575 2.181299 2.210550 37 H 9.279485 9.328296 7.022082 5.721890 5.844137 38 H 11.212665 10.999966 8.625062 7.392720 7.329280 39 H 13.427761 13.012469 10.638087 9.481863 9.281466 40 H 12.381032 11.361389 9.251336 8.409312 7.941562 41 H 9.910316 8.963279 6.817144 5.928368 5.508967 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901895 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735535 4.064911 3.639396 2.650409 22 C 3.088601 4.139924 4.662532 4.592852 3.875156 23 C 4.715961 5.577412 6.323499 6.625961 6.135024 24 C 4.820083 5.568051 6.007115 6.186782 5.769623 25 C 6.076277 6.649525 6.900636 7.103979 6.835692 26 C 7.117846 7.662494 8.026899 8.355864 8.122743 27 C 8.330981 8.774389 9.005078 9.331535 9.188248 28 C 8.636395 8.996470 9.002770 9.223601 9.150629 29 C 7.811394 8.161270 8.023411 8.114915 8.038942 30 C 6.503803 6.954315 6.912313 6.977325 6.801539 31 C 10.003411 10.292278 10.215369 10.439697 10.434623 32 H 5.542357 6.151451 6.821033 6.423009 5.614810 33 H 5.553283 6.154417 6.026907 4.910632 3.901622 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391682 4.383879 3.707711 2.727290 37 H 5.540314 6.346033 7.181656 7.589425 7.141487 38 H 7.142840 7.748201 8.297295 8.704361 8.420687 39 H 9.176921 9.611872 9.914205 10.307587 10.173935 40 H 8.327772 8.601438 8.286594 8.284615 8.272063 41 H 5.986722 6.428242 6.241201 6.155500 5.961912 42 H 4.316296 5.255773 5.275260 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726521 6.622712 5.705708 4.230514 32 H 6.296553 7.324846 9.051771 9.462704 10.891167 33 H 5.004225 6.456255 8.791098 8.601123 9.774760 34 H 2.957807 3.053310 4.256116 4.662606 6.006920 35 H 4.884520 5.290010 6.705990 6.302898 7.011574 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202063 7.348238 43 H 3.088171 4.117978 6.093898 6.143288 7.421952 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912164 13.231741 13.614578 12.742871 11.368143 33 H 11.064290 12.184789 12.158874 11.007404 9.758416 34 H 6.903676 8.188289 8.664684 7.980567 6.655795 35 H 8.074090 8.937185 8.865999 7.918069 6.934123 36 H 6.279601 7.341876 7.314918 6.218864 4.926318 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626676 9.738888 9.746277 8.644150 7.374204 43 H 8.543080 9.754995 9.981916 9.051241 7.732910 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061751 5.527244 6.130948 0.000000 35 H 9.992836 7.849702 7.017678 4.186073 0.000000 36 H 8.633565 6.862103 4.857734 3.968879 5.133712 37 H 6.629227 9.746043 9.767420 4.952515 7.506899 38 H 4.585855 11.765849 11.286061 6.767832 8.398969 39 H 2.674226 14.043828 13.169399 8.954159 9.822104 40 H 2.674246 13.218568 11.182817 8.615275 8.125963 41 H 4.599749 10.742171 8.866490 6.285951 6.313652 42 H 11.053983 5.194374 2.568139 4.800212 6.249698 43 H 11.343246 4.809708 3.514599 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639133 2.235954 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.532994 6.343167 4.959135 4.302032 0.000000 41 H 4.108975 4.797102 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871676 10.715910 8.898203 43 H 3.242770 6.967333 8.596880 10.638603 9.472886 41 42 43 41 H 0.000000 42 H 6.538585 0.000000 43 H 7.079575 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663998125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2448. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2156 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2448. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2710 1263. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000418 -0.000000036 -0.000001125 2 9 0.000000180 0.000002056 -0.000000092 3 9 0.000000485 0.000001110 0.000001109 4 8 -0.000000218 0.000000768 -0.000000895 5 1 -0.000000242 0.000001176 -0.000000957 6 7 0.000000353 0.000002233 0.000000115 7 7 -0.000000032 0.000001724 -0.000000573 8 7 0.000000162 0.000001262 -0.000000065 9 7 -0.000000078 -0.000000746 -0.000000103 10 7 -0.000000186 -0.000003576 0.000000682 11 6 0.000000124 0.000002290 -0.000000463 12 6 0.000000376 0.000001596 0.000000391 13 6 0.000000054 0.000000611 0.000000000 14 6 -0.000000016 0.000000630 -0.000000174 15 6 0.000000105 0.000000974 0.000000153 16 6 0.000000206 0.000001312 -0.000000086 17 6 0.000000384 0.000001660 0.000000283 18 6 0.000000456 0.000001550 0.000000892 19 6 0.000000789 0.000001519 0.000001160 20 6 0.000000590 0.000000970 0.000000888 21 6 0.000000041 0.000000102 0.000000079 22 6 -0.000000150 -0.000000247 -0.000000348 23 6 -0.000000520 -0.000000740 -0.000001044 24 6 -0.000000336 -0.000000980 -0.000000396 25 6 -0.000000292 -0.000001537 -0.000000181 26 6 -0.000000484 -0.000001863 -0.000000634 27 6 -0.000000487 -0.000002449 -0.000000402 28 6 -0.000000227 -0.000002626 0.000000223 29 6 0.000000008 -0.000002248 0.000000625 30 6 -0.000000054 -0.000001803 0.000000419 31 6 -0.000000254 -0.000003067 0.000000666 32 1 0.000000037 0.000002705 -0.000000781 33 1 0.000000523 0.000001386 0.000000830 34 1 -0.000000083 0.000001340 -0.000000631 35 1 0.000000668 0.000001648 0.000001159 36 1 0.000000148 -0.000000206 0.000000458 37 1 -0.000000705 -0.000000854 -0.000001460 38 1 -0.000000666 -0.000001692 -0.000001107 39 1 -0.000000628 -0.000002616 -0.000000680 40 1 0.000000143 -0.000002457 0.000001187 41 1 0.000000095 -0.000001537 0.000000759 42 1 0.000000241 0.000000384 0.000000467 43 1 -0.000000095 0.000000278 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000026 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= 5.00D-12 DEPred=-2.67D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.30829458D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00001 -0.00001 -0.89811 D6 1.64379 -0.00000 0.00000 -0.00001 -0.00001 1.64378 D7 2.86327 -0.00000 0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82766 0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86350 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87682 D51 2.30128 0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48635 0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 0.00000 -0.00001 -0.00001 1.22668 D58 -2.05115 -0.00000 0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11254 0.00000 0.00000 0.00001 0.00001 -0.11253 D76 3.01608 0.00000 0.00000 0.00001 0.00001 3.01609 D77 1.20738 0.00000 0.00000 0.00001 0.00001 1.20739 D78 -1.94718 -0.00000 0.00000 0.00001 0.00001 -1.94717 D79 -2.72966 0.00000 0.00000 0.00001 0.00001 -2.72965 D80 0.39896 0.00000 0.00000 0.00001 0.00001 0.39896 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11815 0.00000 0.00000 0.00003 0.00003 -3.11812 D86 0.02444 0.00000 0.00000 0.00003 0.00003 0.02447 D87 0.02602 0.00000 0.00000 0.00003 0.00003 0.02606 D88 -3.11457 0.00000 0.00000 0.00003 0.00003 -3.11454 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000024 0.000004 NO Predicted change in Energy=-3.399895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297851 7.303297 2 9 0 -1.115647 7.886334 3.839839 3 9 0 3.871870 9.625132 3.880103 4 8 0 3.127801 5.625982 4.908672 5 1 0 3.270931 5.387740 3.971061 6 7 0 5.252029 7.466614 0.949488 7 7 0 4.356804 6.058997 2.460678 8 7 0 4.951653 7.099784 3.082309 9 7 0 2.052677 7.546144 8.478880 10 7 0 -0.381764 9.414908 15.449819 11 6 0 4.559836 6.325046 1.182958 12 6 0 5.477018 7.928127 2.168055 13 6 0 4.940472 7.187607 4.534572 14 6 0 3.542870 6.931897 5.064727 15 6 0 2.414140 8.001712 4.925904 16 6 0 1.062398 7.494037 4.595297 17 6 0 0.109796 8.335880 4.151084 18 6 0 0.327132 9.769122 4.247126 19 6 0 1.611761 10.168308 4.193282 20 6 0 2.643302 9.340758 4.360044 21 6 0 3.073873 7.582662 6.296116 22 6 0 2.299748 6.919814 7.366342 23 6 0 1.022796 5.519430 8.877781 24 6 0 1.327067 6.766042 9.352728 25 6 0 0.954271 7.320381 10.668125 26 6 0 0.241062 6.558342 11.603417 27 6 0 -0.105482 7.092090 12.834219 28 6 0 0.262367 8.406719 13.145977 29 6 0 0.975648 9.178392 12.222418 30 6 0 1.316655 8.633852 10.993370 31 6 0 -0.094528 8.965115 14.422072 32 1 0 4.195737 5.673657 0.401744 33 1 0 5.998578 8.836168 2.433845 34 1 0 0.841145 6.442075 4.726850 35 1 0 -0.509946 10.399775 4.541482 36 1 0 3.695262 8.382467 6.686666 37 1 0 0.469829 4.725183 9.357378 38 1 0 -0.047588 5.538327 11.374944 39 1 0 -0.657201 6.498874 13.554580 40 1 0 1.257455 10.195601 12.470244 41 1 0 1.868479 9.222155 10.270177 42 1 0 5.320268 8.165774 4.818338 43 1 0 5.591568 6.411123 4.944995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943345 5.282079 0.000000 4 O 2.826297 4.925286 4.195807 0.000000 5 H 3.701050 5.049976 4.280758 0.977937 0.000000 6 N 7.612920 7.005540 3.892627 4.855451 4.168497 7 N 5.593536 5.932029 3.868752 2.773198 1.977615 8 N 5.646226 6.164791 2.860034 2.972227 2.558476 9 N 2.566861 5.628028 5.364737 4.193959 5.144248 10 N 9.353954 11.733148 12.328663 11.738347 12.701266 11 C 6.848807 6.458153 4.317228 4.052204 3.211438 12 C 6.916420 6.801458 2.896106 4.281317 3.817226 13 C 4.688257 6.135751 2.740760 2.421652 2.518816 14 C 3.348991 4.910507 2.960589 1.379148 1.911669 15 C 3.677946 3.694895 2.419539 2.480665 2.911815 16 C 3.537945 2.338481 3.598083 2.802449 3.115089 17 C 4.645221 1.341892 3.986076 4.126238 4.326281 18 C 5.578227 2.406737 3.566596 5.044502 5.285705 19 C 5.778941 3.573665 2.345466 4.841785 5.065181 20 C 5.095989 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865962 3.262760 2.399271 3.203497 22 C 1.743664 5.003529 4.684461 2.898243 3.849465 23 C 1.713995 5.962888 7.067588 4.494021 5.398829 24 C 2.543326 6.133013 6.678327 4.928693 5.885632 25 C 3.989335 7.157538 7.739606 6.384866 7.345249 26 C 4.701210 7.992331 9.068492 7.349977 8.294774 27 C 6.077616 9.085710 10.119873 8.684347 9.636418 28 C 6.764862 9.421992 10.018457 9.154038 10.116560 29 C 6.303063 8.735591 8.842053 8.410841 9.366016 30 C 4.986522 7.592620 7.623013 7.025033 7.979303 31 C 8.198426 10.685977 11.282777 10.584800 11.547622 32 H 7.361259 6.702778 5.274280 4.631971 3.698247 33 H 7.418201 7.313768 2.690170 4.967034 4.657762 34 H 2.936417 2.588765 4.475950 2.434721 2.754397 35 H 6.195026 2.678911 4.498645 6.013080 6.304039 36 H 3.745097 5.612077 3.074443 3.328886 4.064844 37 H 2.443464 6.553613 8.098390 5.259966 6.107174 38 H 4.422869 7.964402 9.393443 7.204405 8.114970 39 H 6.775225 9.824022 11.130205 9.478391 10.416750 40 H 7.130894 9.243820 8.997284 9.030890 9.970242 41 H 4.923903 7.213783 6.708876 6.577544 7.506562 42 H 5.270355 6.515868 2.260059 3.356428 3.554593 43 H 4.715476 6.955886 3.797527 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142172 0.000000 10 N 15.677853 14.227928 13.666033 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190169 14.592501 13 C 3.609396 2.432173 1.454960 4.901578 12.346241 14 C 4.488021 2.864526 2.437793 3.775502 11.376214 15 C 4.914450 3.691263 3.263631 3.600255 10.980300 16 C 5.553889 4.179599 4.191763 4.008189 11.117374 17 C 6.119509 5.106735 5.110166 4.809187 11.360781 18 C 6.358503 5.761482 5.465196 5.082015 11.230687 19 C 5.574307 5.236756 4.669581 5.043461 11.456499 20 C 4.685058 4.160966 3.461656 4.531477 11.495200 21 C 5.774448 4.321811 3.753370 2.410111 9.954338 22 C 7.084558 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177809 2.308104 7.767832 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627512 8.973879 8.577432 2.459728 5.388565 26 C 11.808512 10.038842 9.751519 3.744387 4.831427 27 C 13.041856 11.339737 10.985191 4.881884 3.509013 28 C 13.211165 11.681260 11.179218 5.072238 2.595965 29 C 12.177708 10.791404 10.181887 4.223541 3.509220 30 C 10.850308 9.416965 8.840332 2.836812 4.832661 31 C 14.571949 13.089493 12.551241 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167716 33 H 2.153213 3.226270 2.128752 7.333263 14.507215 34 H 5.896952 4.200255 4.475866 4.094448 11.194432 35 H 7.396365 6.845243 6.545854 5.496667 10.953457 36 H 6.014775 4.867764 4.026809 2.570905 9.720130 37 H 10.053730 8.028207 8.068579 3.351863 7.735410 38 H 11.853032 9.956601 9.808076 4.102393 5.634196 39 H 13.955065 12.182298 11.894906 5.848328 3.488703 40 H 12.495271 11.265383 10.552938 4.856232 3.489182 41 H 10.070034 8.785534 8.104066 2.460018 5.650614 42 H 3.932109 3.305349 2.070268 4.945772 12.128557 43 H 4.146495 2.796509 2.086466 5.128388 12.452098 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628700 4.122179 2.682957 1.561348 0.000000 16 C 5.024208 5.056561 3.890635 2.586331 1.481297 17 C 5.714550 5.736352 4.980062 3.819935 2.453980 18 C 6.258320 5.850908 5.294313 4.365695 2.817815 19 C 5.702969 4.905116 4.481224 3.868198 2.423775 20 C 4.781371 3.851012 3.153333 2.666161 1.471651 21 C 5.471203 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797182 8.378070 6.037304 4.829518 4.722857 25 C 10.196038 9.647579 7.316276 6.184646 5.963936 26 C 11.282385 10.877389 8.511697 7.334572 7.169014 27 C 12.573998 12.067738 9.713645 8.584937 8.349692 28 C 12.880817 12.162911 9.875586 8.845531 8.506690 29 C 11.952308 11.086735 8.876149 7.929055 7.529472 30 C 10.587398 9.782273 7.545843 6.557553 6.198244 31 C 14.279608 13.501052 11.237144 10.243269 9.869082 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138242 5.499737 4.171004 2.766479 2.224051 35 H 7.320232 6.898256 6.326541 5.359598 3.801154 36 H 5.938962 4.878414 2.758576 2.181299 2.210550 37 H 9.279486 9.328299 7.022082 5.721890 5.844138 38 H 11.212666 10.999965 8.625054 7.392718 7.329290 39 H 13.427759 13.012469 10.638084 9.481862 9.281471 40 H 12.381023 11.361392 9.251352 8.409314 7.941545 41 H 9.910308 8.963283 6.817161 5.928371 5.508946 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901897 3.166357 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064918 3.639402 2.650409 22 C 3.088601 4.139929 4.662540 4.592859 3.875155 23 C 4.715963 5.577420 6.323511 6.625970 6.135025 24 C 4.820081 5.568055 6.007124 6.186788 5.769621 25 C 6.076273 6.649526 6.900643 7.103983 6.835688 26 C 7.117855 7.662515 8.026926 8.355882 8.122748 27 C 8.330987 8.774405 9.005100 9.331550 9.188251 28 C 8.636387 8.996466 9.002772 9.223601 9.150623 29 C 7.811373 8.161247 8.023392 8.114900 8.038927 30 C 6.503781 6.954292 6.912294 6.977309 6.801524 31 C 10.003402 10.292273 10.215369 10.439695 10.434617 32 H 5.542336 6.151414 6.820990 6.422973 5.614787 33 H 5.553293 6.154425 6.026914 4.910639 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391686 4.383887 3.707717 2.727290 37 H 5.540316 6.346042 7.181668 7.589434 7.141489 38 H 7.142863 7.748240 8.297339 8.704392 8.420700 39 H 9.176934 9.611899 9.914239 10.307610 10.173942 40 H 8.327742 8.601401 8.286559 8.284586 8.272041 41 H 5.986687 6.428199 6.241159 6.155466 5.961886 42 H 4.316298 5.255775 5.275264 4.260734 2.959184 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296546 7.324842 9.051770 9.462700 10.891161 33 H 5.004230 6.456260 8.791102 8.601127 9.774764 34 H 2.957805 3.053306 4.256113 4.662598 6.006910 35 H 4.884530 5.290023 6.706009 6.302914 7.011587 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202064 7.348240 43 H 3.088174 4.117981 6.093899 6.143293 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231737 13.614570 12.742860 11.368132 33 H 11.064291 12.184791 12.158879 11.007412 9.758423 34 H 6.903679 8.188288 8.664671 7.980543 6.655770 35 H 8.074128 8.937218 8.866007 7.918052 6.934106 36 H 6.279600 7.341875 7.314920 6.218870 4.926324 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626672 9.738886 9.746281 8.644161 7.374215 43 H 8.543078 9.754996 9.981929 9.051264 7.732933 31 32 33 34 35 31 C 0.000000 32 H 15.026965 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061737 5.527232 6.130960 0.000000 35 H 9.992842 7.849655 7.017684 4.186072 0.000000 36 H 8.633568 6.862097 4.857736 3.968877 5.133724 37 H 6.629226 9.746044 9.767424 4.952513 7.506917 38 H 4.585855 11.765851 11.286059 6.767848 8.399028 39 H 2.674226 14.043827 13.169399 8.954165 9.822151 40 H 2.674246 13.218554 11.182826 8.615243 8.125925 41 H 4.599750 10.742157 8.866499 6.285916 6.313608 42 H 11.053989 5.194374 2.568139 4.800214 6.249704 43 H 11.343260 4.809712 3.514594 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235955 0.000000 39 H 8.346262 4.693898 2.458677 0.000000 40 H 6.533003 6.343166 4.959135 4.302033 0.000000 41 H 4.108986 4.797101 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871665 10.715904 8.898219 43 H 3.242776 6.967333 8.596866 10.638598 9.472918 41 42 43 41 H 0.000000 42 H 6.538604 0.000000 43 H 7.079609 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668016323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000009 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1760 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1740 1288. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000510 -0.000000191 -0.000001123 2 9 0.000000344 0.000002075 -0.000000013 3 9 0.000000745 0.000001124 0.000001002 4 8 -0.000000301 0.000000880 -0.000000783 5 1 -0.000000204 0.000001162 -0.000001043 6 7 0.000000329 0.000002205 0.000000063 7 7 0.000000051 0.000001705 -0.000000607 8 7 0.000000069 0.000001227 -0.000000046 9 7 -0.000000186 -0.000000699 0.000000163 10 7 -0.000000179 -0.000003596 0.000000677 11 6 0.000000098 0.000002208 -0.000000393 12 6 0.000000371 0.000001694 0.000000453 13 6 0.000000018 0.000000607 0.000000006 14 6 0.000000074 0.000000547 -0.000000306 15 6 0.000000391 0.000000698 0.000000364 16 6 -0.000000030 0.000001282 -0.000000182 17 6 0.000000279 0.000001983 0.000000100 18 6 0.000000725 0.000001588 0.000000997 19 6 0.000000219 0.000001295 0.000001216 20 6 0.000000473 0.000001286 0.000000846 21 6 0.000000026 0.000000097 -0.000000056 22 6 -0.000000148 -0.000000235 -0.000000281 23 6 -0.000000516 -0.000000654 -0.000001051 24 6 -0.000000242 -0.000001003 -0.000000528 25 6 -0.000000281 -0.000001585 -0.000000228 26 6 -0.000000502 -0.000001833 -0.000000620 27 6 -0.000000491 -0.000002427 -0.000000430 28 6 -0.000000219 -0.000002612 0.000000203 29 6 0.000000010 -0.000002297 0.000000676 30 6 -0.000000054 -0.000001797 0.000000445 31 6 -0.000000238 -0.000003056 0.000000614 32 1 0.000000075 0.000002692 -0.000000787 33 1 0.000000521 0.000001451 0.000000832 34 1 -0.000000077 0.000001187 -0.000000622 35 1 0.000000779 0.000001573 0.000001151 36 1 0.000000180 -0.000000151 0.000000488 37 1 -0.000000670 -0.000000819 -0.000001487 38 1 -0.000000708 -0.000001677 -0.000001114 39 1 -0.000000667 -0.000002607 -0.000000698 40 1 0.000000175 -0.000002466 0.000001202 41 1 0.000000125 -0.000001548 0.000000781 42 1 0.000000235 0.000000394 0.000000466 43 1 -0.000000088 0.000000295 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000065 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= -4.55D-12 DEPred=-3.40D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.50750 -0.50460 -0.47867 -0.47577 -0.06028 D83 D92 D4 D99 D75 1 -0.05967 -0.05739 0.04980 0.04414 -0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.77880734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01659 0.98341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07656 0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00001 -0.00001 0.00000 -0.89811 D6 1.64378 0.00000 0.00001 -0.00001 0.00000 1.64378 D7 2.86326 0.00000 0.00001 -0.00001 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00001 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00001 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00001 -0.00000 1.22520 D23 2.30569 -0.00000 -0.00001 0.00001 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00001 0.00001 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00001 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20838 -0.00000 -0.00000 0.00000 -0.00000 1.20838 D31 -1.29080 -0.00000 -0.00001 0.00001 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00001 0.00001 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00001 0.00001 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00001 0.00001 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00001 -0.00000 2.92052 D38 1.61642 -0.00000 -0.00001 0.00001 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45052 0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00001 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00001 0.00001 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00001 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00001 0.00001 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 0.00001 0.00000 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00001 0.00000 -0.82525 D53 0.05977 0.00000 0.00001 -0.00001 -0.00000 0.05977 D54 3.06511 0.00000 0.00001 -0.00001 -0.00000 3.06511 D55 -2.48636 -0.00000 0.00001 -0.00001 0.00000 -2.48636 D56 0.51898 0.00000 0.00001 -0.00001 -0.00000 0.51898 D57 1.22668 0.00000 0.00001 -0.00001 -0.00000 1.22668 D58 -2.05116 0.00000 0.00001 -0.00001 -0.00000 -2.05116 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00001 0.00001 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11253 -0.00000 -0.00001 0.00000 -0.00000 -0.11253 D76 3.01609 -0.00000 -0.00001 0.00000 -0.00000 3.01608 D77 1.20739 -0.00000 -0.00001 0.00001 -0.00000 1.20739 D78 -1.94717 -0.00000 -0.00001 0.00001 -0.00000 -1.94718 D79 -2.72965 -0.00000 -0.00001 0.00000 -0.00000 -2.72966 D80 0.39896 -0.00000 -0.00001 0.00000 -0.00000 0.39896 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11812 -0.00000 -0.00003 -0.00000 -0.00003 -3.11815 D86 0.02447 -0.00000 -0.00003 -0.00000 -0.00003 0.02444 D87 0.02606 -0.00000 -0.00003 -0.00000 -0.00003 0.02602 D88 -3.11454 -0.00000 -0.00003 -0.00000 -0.00003 -3.11457 D89 -3.13902 0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.683821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297852 7.303299 2 9 0 -1.115649 7.886314 3.839832 3 9 0 3.871859 9.625135 3.880099 4 8 0 3.127807 5.625984 4.908675 5 1 0 3.270940 5.387740 3.971065 6 7 0 5.252030 7.466617 0.949489 7 7 0 4.356811 6.058999 2.460681 8 7 0 4.951655 7.099790 3.082310 9 7 0 2.052675 7.546147 8.478880 10 7 0 -0.381754 9.414905 15.449824 11 6 0 4.559842 6.325046 1.182961 12 6 0 5.477016 7.928134 2.168056 13 6 0 4.940471 7.187617 4.534574 14 6 0 3.542871 6.931901 5.064727 15 6 0 2.414136 8.001710 4.925902 16 6 0 1.062396 7.494029 4.595294 17 6 0 0.109791 8.335866 4.151078 18 6 0 0.327120 9.769109 4.247116 19 6 0 1.611748 10.168301 4.193273 20 6 0 2.643292 9.340757 4.360039 21 6 0 3.073869 7.582666 6.296115 22 6 0 2.299747 6.919816 7.366342 23 6 0 1.022800 5.519431 8.877783 24 6 0 1.327067 6.766043 9.352729 25 6 0 0.954271 7.320382 10.668126 26 6 0 0.241032 6.558355 11.603404 27 6 0 -0.105509 7.092103 12.834207 28 6 0 0.262372 8.406719 13.145981 29 6 0 0.975683 9.178380 12.222434 30 6 0 1.316687 8.633842 10.993385 31 6 0 -0.094520 8.965113 14.422076 32 1 0 4.195747 5.673653 0.401748 33 1 0 5.998571 8.836178 2.433844 34 1 0 0.841148 6.442066 4.726849 35 1 0 -0.509961 10.399760 4.541470 36 1 0 3.695254 8.382475 6.686664 37 1 0 0.469838 4.725181 9.357381 38 1 0 -0.047645 5.538350 11.374919 39 1 0 -0.657252 6.498895 13.554558 40 1 0 1.257515 10.195580 12.470271 41 1 0 1.868533 9.222135 10.270202 42 1 0 5.320262 8.165786 4.818337 43 1 0 5.591571 6.411137 4.944998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139637 0.000000 3 F 5.943344 5.282079 0.000000 4 O 2.826297 4.925286 4.195806 0.000000 5 H 3.701050 5.049976 4.280758 0.977937 0.000000 6 N 7.612920 7.005538 3.892626 4.855451 4.168497 7 N 5.593536 5.932028 3.868753 2.773198 1.977615 8 N 5.646226 6.164790 2.860034 2.972227 2.558476 9 N 2.566860 5.628032 5.364738 4.193959 5.144248 10 N 9.353955 11.733163 12.328665 11.738346 12.701266 11 C 6.848807 6.458152 4.317228 4.052204 3.211438 12 C 6.916420 6.801457 2.896106 4.281317 3.817226 13 C 4.688258 6.135751 2.740760 2.421652 2.518816 14 C 3.348991 4.910507 2.960589 1.379148 1.911668 15 C 3.677945 3.694895 2.419539 2.480665 2.911815 16 C 3.537944 2.338481 3.598083 2.802449 3.115089 17 C 4.645219 1.341892 3.986075 4.126237 4.326281 18 C 5.578226 2.406737 3.566596 5.044502 5.285705 19 C 5.778940 3.573665 2.345466 4.841785 5.065181 20 C 5.095989 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865962 3.262760 2.399271 3.203497 22 C 1.743664 5.003531 4.684461 2.898243 3.849465 23 C 1.713995 5.962889 7.067587 4.494021 5.398829 24 C 2.543326 6.133017 6.678327 4.928693 5.885632 25 C 3.989335 7.157544 7.739607 6.384866 7.345249 26 C 4.701210 7.992315 9.068489 7.349978 8.294775 27 C 6.077617 9.085700 10.119870 8.684348 9.636418 28 C 6.764862 9.422004 10.018458 9.154037 10.116560 29 C 6.303063 8.735623 8.842058 8.410840 9.366016 30 C 4.986522 7.592653 7.623019 7.025031 7.979302 31 C 8.198426 10.685991 11.282778 10.584799 11.547622 32 H 7.361259 6.702777 5.274280 4.631972 3.698248 33 H 7.418201 7.313766 2.690169 4.967033 4.657761 34 H 2.936416 2.588765 4.475950 2.434721 2.754397 35 H 6.195025 2.678911 4.498645 6.013080 6.304039 36 H 3.745097 5.612078 3.074443 3.328886 4.064844 37 H 2.443464 6.553615 8.098390 5.259965 6.107173 38 H 4.422869 7.964364 9.393437 7.204408 8.114971 39 H 6.775225 9.823998 11.130201 9.478393 10.416750 40 H 7.130894 9.243867 8.997292 9.030887 9.970241 41 H 4.923902 7.213835 6.708886 6.577541 7.506561 42 H 5.270355 6.515868 2.260058 3.356428 3.554593 43 H 4.715477 6.955885 3.797526 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142172 0.000000 10 N 15.677852 14.227928 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901577 12.346238 14 C 4.488021 2.864526 2.437793 3.775502 11.376213 15 C 4.914450 3.691263 3.263632 3.600256 10.980303 16 C 5.553888 4.179599 4.191763 4.008192 11.117381 17 C 6.119508 5.106734 5.110165 4.809191 11.360793 18 C 6.358502 5.761482 5.465195 5.082020 11.230700 19 C 5.574306 5.236756 4.669580 5.043464 11.456509 20 C 4.685058 4.160966 3.461656 4.531479 11.495205 21 C 5.774448 4.321811 3.753370 2.410111 9.954337 22 C 7.084558 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627512 8.973879 8.577431 2.459728 5.388565 26 C 11.808511 10.038843 9.751521 3.744387 4.831427 27 C 13.041856 11.339737 10.985193 4.881884 3.509013 28 C 13.211165 11.681260 11.179217 5.072238 2.595965 29 C 12.177707 10.791403 10.181883 4.223541 3.509220 30 C 10.850308 9.416964 8.840329 2.836811 4.832661 31 C 14.571949 13.089492 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167717 33 H 2.153213 3.226270 2.128752 7.333262 14.507213 34 H 5.896951 4.200255 4.475866 4.094450 11.194438 35 H 7.396363 6.845243 6.545853 5.496672 10.953473 36 H 6.014775 4.867764 4.026808 2.570904 9.720128 37 H 10.053730 8.028206 8.068579 3.351863 7.735411 38 H 11.853032 9.956603 9.808081 4.102394 5.634195 39 H 13.955065 12.182299 11.894909 5.848328 3.488703 40 H 12.495271 11.265381 10.552933 4.856231 3.489182 41 H 10.070034 8.785532 8.104059 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945771 12.128553 43 H 4.146495 2.796509 2.086466 5.128387 12.452092 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628700 4.122179 2.682957 1.561348 0.000000 16 C 5.024208 5.056560 3.890635 2.586331 1.481297 17 C 5.714549 5.736351 4.980062 3.819935 2.453980 18 C 6.258319 5.850906 5.294312 4.365695 2.817815 19 C 5.702969 4.905115 4.481224 3.868198 2.423775 20 C 4.781371 3.851011 3.153333 2.666161 1.471652 21 C 5.471203 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797183 8.378070 6.037303 4.829518 4.722858 25 C 10.196038 9.647579 7.316275 6.184645 5.963937 26 C 11.282384 10.877390 8.511701 7.334573 7.169009 27 C 12.573998 12.067739 9.713648 8.584938 8.349688 28 C 12.880817 12.162910 9.875583 8.845530 8.506692 29 C 11.952309 11.086733 8.876141 7.929053 7.529481 30 C 10.587399 9.782270 7.545835 6.557551 6.198253 31 C 14.279609 13.501050 11.237141 10.243268 9.869084 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138242 5.499736 4.171004 2.766479 2.224051 35 H 7.320231 6.898255 6.326541 5.359598 3.801154 36 H 5.938962 4.878413 2.758576 2.181299 2.210549 37 H 9.279486 9.328298 7.022081 5.721889 5.844138 38 H 11.212665 10.999968 8.625063 7.392720 7.329279 39 H 13.427759 13.012470 10.638089 9.481863 9.281464 40 H 12.381025 11.361388 9.251340 8.409312 7.941558 41 H 9.910309 8.963279 6.817148 5.928368 5.508962 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064918 3.639402 2.650409 22 C 3.088602 4.139931 4.662542 4.592860 3.875156 23 C 4.715963 5.577421 6.323513 6.625970 6.135025 24 C 4.820082 5.568058 6.007127 6.186791 5.769623 25 C 6.076276 6.649531 6.900648 7.103987 6.835690 26 C 7.117846 7.662502 8.026913 8.355873 8.122742 27 C 8.330981 8.774397 9.005091 9.331544 9.188247 28 C 8.636393 8.996476 9.002782 9.223608 9.150627 29 C 7.811390 8.161274 8.023421 8.114921 8.038939 30 C 6.503799 6.954319 6.912324 6.977331 6.801536 31 C 10.003409 10.292284 10.215381 10.439704 10.434621 32 H 5.542336 6.151413 6.820989 6.422973 5.614787 33 H 5.553292 6.154424 6.026913 4.910638 3.901632 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391687 4.383888 3.707717 2.727290 37 H 5.540317 6.346044 7.181670 7.589435 7.141489 38 H 7.142842 7.748210 8.297310 8.704371 8.420688 39 H 9.176921 9.611880 9.914220 10.307596 10.173934 40 H 8.327767 8.601440 8.286602 8.284619 8.272059 41 H 5.986718 6.428244 6.241210 6.155504 5.961908 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296546 7.324842 9.051770 9.462700 10.891161 33 H 5.004229 6.456259 8.791101 8.601126 9.774763 34 H 2.957805 3.053306 4.256113 4.662600 6.006913 35 H 4.884530 5.290026 6.706010 6.302918 7.011594 36 H 1.085515 2.132786 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202063 7.348238 43 H 3.088174 4.117981 6.093899 6.143292 7.421958 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231736 13.614571 12.742862 11.368134 33 H 11.064293 12.184792 12.158877 11.007407 9.758419 34 H 6.903671 8.188282 8.664676 7.980558 6.655786 35 H 8.074113 8.937207 8.866020 7.918088 6.934142 36 H 6.279602 7.341877 7.314919 6.218866 4.926319 37 H 2.908178 4.245193 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738889 9.746278 8.644152 7.374206 43 H 8.543085 9.755001 9.981924 9.051250 7.732919 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061743 5.527232 6.130959 0.000000 35 H 9.992857 7.849654 7.017683 4.186072 0.000000 36 H 8.633566 6.862097 4.857735 3.968877 5.133725 37 H 6.629228 9.746044 9.767423 4.952514 7.506920 38 H 4.585855 11.765848 11.286064 6.767828 8.398992 39 H 2.674226 14.043825 13.169402 8.954153 9.822127 40 H 2.674246 13.218558 11.182820 8.615266 8.125980 41 H 4.599750 10.742161 8.866493 6.285942 6.313668 42 H 11.053985 5.194374 2.568139 4.800213 6.249704 43 H 11.343255 4.809712 3.514594 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639133 2.235954 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.532996 6.343168 4.959135 4.302032 0.000000 41 H 4.108976 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871675 10.715910 8.898206 43 H 3.242775 6.967332 8.596883 10.638609 9.472897 41 42 43 41 H 0.000000 42 H 6.538588 0.000000 43 H 7.079585 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666687537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000021 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2904 1762. 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 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000488 -0.000000125 -0.000001116 2 9 0.000000291 0.000002107 -0.000000037 3 9 0.000000581 0.000001109 0.000001068 4 8 -0.000000277 0.000000770 -0.000000851 5 1 -0.000000225 0.000001198 -0.000000978 6 7 0.000000369 0.000002260 0.000000219 7 7 -0.000000028 0.000001650 -0.000000598 8 7 0.000000161 0.000001350 -0.000000084 9 7 -0.000000123 -0.000000726 -0.000000003 10 7 -0.000000192 -0.000003573 0.000000690 11 6 0.000000084 0.000002223 -0.000000437 12 6 0.000000373 0.000001642 0.000000335 13 6 0.000000121 0.000000593 -0.000000040 14 6 -0.000000045 0.000000563 -0.000000279 15 6 0.000000278 0.000000920 0.000000196 16 6 0.000000093 0.000001317 -0.000000119 17 6 0.000000269 0.000001628 0.000000174 18 6 0.000000644 0.000001653 0.000000941 19 6 0.000000688 0.000001329 0.000001207 20 6 0.000000413 0.000001174 0.000000833 21 6 0.000000003 0.000000130 0.000000080 22 6 -0.000000130 -0.000000212 -0.000000262 23 6 -0.000000522 -0.000000701 -0.000001067 24 6 -0.000000282 -0.000000998 -0.000000453 25 6 -0.000000284 -0.000001564 -0.000000209 26 6 -0.000000466 -0.000001849 -0.000000620 27 6 -0.000000470 -0.000002446 -0.000000393 28 6 -0.000000231 -0.000002608 0.000000231 29 6 -0.000000006 -0.000002269 0.000000614 30 6 -0.000000078 -0.000001785 0.000000442 31 6 -0.000000228 -0.000003098 0.000000585 32 1 0.000000052 0.000002693 -0.000000780 33 1 0.000000513 0.000001392 0.000000837 34 1 -0.000000076 0.000001252 -0.000000629 35 1 0.000000665 0.000001639 0.000001174 36 1 0.000000173 -0.000000180 0.000000481 37 1 -0.000000692 -0.000000825 -0.000001458 38 1 -0.000000665 -0.000001705 -0.000001103 39 1 -0.000000622 -0.000002618 -0.000000686 40 1 0.000000133 -0.000002451 0.000001185 41 1 0.000000086 -0.000001536 0.000000765 42 1 0.000000239 0.000000398 0.000000478 43 1 -0.000000097 0.000000279 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 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= 3.64D-12 DEPred=-2.68D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.52094362D-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: 0.75568 0.24432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 -0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 -0.00000 0.00001 0.00001 1.64378 D7 2.86326 -0.00000 -0.00000 0.00001 0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 0.00000 0.00000 -0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 -0.00000 0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51898 D57 1.22668 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00000 -0.00000 -0.00000 -0.11254 D76 3.01608 0.00000 0.00000 -0.00000 -0.00000 3.01608 D77 1.20739 0.00000 0.00000 -0.00000 -0.00000 1.20739 D78 -1.94718 0.00000 0.00000 -0.00000 -0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 -0.00000 -0.00000 -2.72966 D80 0.39896 0.00000 0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11815 0.00000 0.00001 -0.00000 0.00001 -3.11814 D86 0.02444 0.00000 0.00001 -0.00000 0.00001 0.02445 D87 0.02602 0.00000 0.00001 -0.00000 0.00001 0.02603 D88 -3.11457 0.00000 0.00001 0.00000 0.00001 -3.11456 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000009 0.000004 NO Predicted change in Energy=-1.998782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297855 7.303294 2 9 0 -1.115655 7.886326 3.839849 3 9 0 3.871854 9.625135 3.880085 4 8 0 3.127806 5.625986 4.908673 5 1 0 3.270943 5.387740 3.971063 6 7 0 5.252034 7.466606 0.949487 7 7 0 4.356822 6.058989 2.460684 8 7 0 4.951657 7.099786 3.082309 9 7 0 2.052677 7.546147 8.478878 10 7 0 -0.381758 9.414904 15.449822 11 6 0 4.559854 6.325031 1.182962 12 6 0 5.477014 7.928131 2.168052 13 6 0 4.940471 7.187619 4.534572 14 6 0 3.542870 6.931902 5.064724 15 6 0 2.414137 8.001712 4.925899 16 6 0 1.062394 7.494033 4.595295 17 6 0 0.109788 8.335874 4.151090 18 6 0 0.327119 9.769117 4.247136 19 6 0 1.611747 10.168305 4.193285 20 6 0 2.643291 9.340760 4.360039 21 6 0 3.073869 7.582667 6.296113 22 6 0 2.299747 6.919818 7.366340 23 6 0 1.022796 5.519433 8.877778 24 6 0 1.327067 6.766044 9.352726 25 6 0 0.954272 7.320382 10.668124 26 6 0 0.241038 6.558352 11.603404 27 6 0 -0.105504 7.092099 12.834207 28 6 0 0.262371 8.406718 13.145978 29 6 0 0.975677 9.178381 12.222430 30 6 0 1.316682 8.633843 10.993382 31 6 0 -0.094523 8.965112 14.422074 32 1 0 4.195766 5.673632 0.401752 33 1 0 5.998562 8.836179 2.433837 34 1 0 0.841146 6.442069 4.726844 35 1 0 -0.509958 10.399767 4.541501 36 1 0 3.695255 8.382476 6.686662 37 1 0 0.469832 4.725185 9.357376 38 1 0 -0.047635 5.538346 11.374921 39 1 0 -0.657243 6.498890 13.554558 40 1 0 1.257504 10.195583 12.470266 41 1 0 1.868524 9.222139 10.270197 42 1 0 5.320259 8.165790 4.818333 43 1 0 5.591572 6.411142 4.945000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943348 5.282076 0.000000 4 O 2.826296 4.925290 4.195807 0.000000 5 H 3.701051 5.049989 4.280759 0.977937 0.000000 6 N 7.612918 7.005557 3.892627 4.855448 4.168492 7 N 5.593535 5.932054 3.868759 2.773197 1.977613 8 N 5.646225 6.164802 2.860036 2.972225 2.558473 9 N 2.566861 5.628023 5.364746 4.193959 5.144249 10 N 9.353954 11.733142 12.328675 11.738346 12.701266 11 C 6.848806 6.458180 4.317233 4.052203 3.211435 12 C 6.916418 6.801466 2.896104 4.281314 3.817222 13 C 4.688258 6.135755 2.740763 2.421653 2.518815 14 C 3.348992 4.910509 2.960592 1.379148 1.911669 15 C 3.677944 3.694895 2.419540 2.480665 2.911817 16 C 3.537940 2.338481 3.598081 2.802451 3.115096 17 C 4.645211 1.341892 3.986073 4.126240 4.326293 18 C 5.578216 2.406737 3.566595 5.044503 5.285715 19 C 5.778932 3.573664 2.345466 4.841785 5.065187 20 C 5.095987 4.063946 1.349293 3.786199 4.021395 21 C 2.868054 4.865959 3.262767 2.399271 3.203498 22 C 1.743664 5.003523 4.684468 2.898243 3.849466 23 C 1.713995 5.962876 7.067593 4.494021 5.398830 24 C 2.543326 6.133004 6.678334 4.928692 5.885633 25 C 3.989335 7.157530 7.739616 6.384866 7.345250 26 C 4.701210 7.992303 9.068497 7.349977 8.294775 27 C 6.077616 9.085685 10.119879 8.684347 9.636418 28 C 6.764862 9.421985 10.018468 9.154037 10.116561 29 C 6.303063 8.735602 8.842068 8.410840 9.366017 30 C 4.986522 7.592633 7.623028 7.025031 7.979303 31 C 8.198426 10.685971 11.282788 10.584799 11.547622 32 H 7.361258 6.702815 5.274287 4.631970 3.698245 33 H 7.418199 7.313766 2.690162 4.967031 4.657757 34 H 2.936416 2.588766 4.475947 2.434721 2.754402 35 H 6.195010 2.678912 4.498645 6.013080 6.304049 36 H 3.745097 5.612073 3.074454 3.328886 4.064845 37 H 2.443464 6.553601 8.098394 5.259965 6.107174 38 H 4.422869 7.964357 9.393445 7.204406 8.114971 39 H 6.775224 9.823986 11.130210 9.478391 10.416750 40 H 7.130894 9.243844 8.997302 9.030888 9.970242 41 H 4.923903 7.213813 6.708895 6.577542 7.506563 42 H 5.270356 6.515867 2.260061 3.356429 3.554592 43 H 4.715479 6.955891 3.797529 2.586104 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613576 6.142172 0.000000 10 N 15.677856 14.227931 13.666033 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411363 12 C 1.322316 2.198671 1.340903 7.190169 14.592502 13 C 3.609396 2.432173 1.454960 4.901576 12.346238 14 C 4.488021 2.864529 2.437793 3.775502 11.376214 15 C 4.914454 3.691272 3.263634 3.600257 10.980304 16 C 5.553895 4.179614 4.191768 4.008191 11.117377 17 C 6.119525 5.106758 5.110176 4.809183 11.360777 18 C 6.358524 5.761508 5.465208 5.082006 11.230678 19 C 5.574325 5.236777 4.669590 5.043455 11.456495 20 C 4.685067 4.160980 3.461662 4.531479 11.495204 21 C 5.774450 4.321814 3.753371 2.410111 9.954338 22 C 7.084559 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767832 24 C 9.301106 7.561719 7.250322 1.377926 6.863754 25 C 10.627513 8.973881 8.577432 2.459727 5.388565 26 C 11.808512 10.038844 9.751520 3.744387 4.831427 27 C 13.041857 11.339738 10.985192 4.881884 3.509014 28 C 13.211167 11.681262 11.179218 5.072238 2.595965 29 C 12.177711 10.791406 10.181885 4.223541 3.509220 30 C 10.850311 9.416967 8.840330 2.836811 4.832661 31 C 14.571952 13.089495 12.551240 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167722 33 H 2.153213 3.226270 2.128752 7.333261 14.507214 34 H 5.896951 4.200263 4.475867 4.094454 11.194440 35 H 7.396388 6.845269 6.545865 5.496652 10.953440 36 H 6.014778 4.867767 4.026810 2.570904 9.720129 37 H 10.053728 8.028206 8.068578 3.351863 7.735410 38 H 11.853031 9.956602 9.808079 4.102394 5.634195 39 H 13.955066 12.182300 11.894908 5.848328 3.488703 40 H 12.495276 11.265386 10.552935 4.856231 3.489182 41 H 10.070038 8.785536 8.104062 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128555 43 H 4.146494 2.796506 2.086466 5.128383 12.452089 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628708 4.122178 2.682955 1.561347 0.000000 16 C 5.024222 5.056561 3.890637 2.586332 1.481298 17 C 5.714574 5.736358 4.980065 3.819937 2.453980 18 C 6.258349 5.850917 5.294314 4.365694 2.817815 19 C 5.702994 4.905124 4.481224 3.868197 2.423774 20 C 4.781385 3.851014 3.153333 2.666161 1.471652 21 C 5.471207 4.789085 2.596784 1.469617 1.577444 22 C 6.610296 6.175267 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037302 4.829518 4.722858 25 C 10.196040 9.647579 7.316274 6.184645 5.963938 26 C 11.282385 10.877390 8.511700 7.334573 7.169011 27 C 12.574000 12.067739 9.713646 8.584938 8.349690 28 C 12.880821 12.162912 9.875583 8.845531 8.506693 29 C 11.952313 11.086735 8.876142 7.929054 7.529481 30 C 10.587403 9.782272 7.545835 6.557552 6.198253 31 C 14.279612 13.501052 11.237141 10.243269 9.869085 32 H 1.080357 3.137543 4.463961 4.873688 5.390925 33 H 3.152845 1.080373 2.872351 4.071642 4.444639 34 H 5.138247 5.499733 4.171004 2.766480 2.224052 35 H 7.320263 6.898267 6.326541 5.359595 3.801153 36 H 5.938966 4.878415 2.758575 2.181299 2.210550 37 H 9.279485 9.328297 7.022082 5.721890 5.844137 38 H 11.212665 10.999966 8.625060 7.392719 7.329282 39 H 13.427760 13.012470 10.638087 9.481863 9.281466 40 H 12.381030 11.361391 9.251341 8.409313 7.941557 41 H 9.910314 8.963281 6.817149 5.928369 5.508961 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901895 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064911 3.639397 2.650409 22 C 3.088601 4.139924 4.662531 4.592852 3.875155 23 C 4.715960 5.577411 6.323498 6.625961 6.135024 24 C 4.820080 5.568048 6.007112 6.186781 5.769622 25 C 6.076273 6.649520 6.900631 7.103976 6.835690 26 C 7.117845 7.662493 8.026898 8.355864 8.122743 27 C 8.330979 8.774386 9.005075 9.331534 9.188247 28 C 8.636389 8.996462 9.002762 9.223596 9.150626 29 C 7.811386 8.161257 8.023398 8.114906 8.038937 30 C 6.503795 6.954304 6.912301 6.977317 6.801534 31 C 10.003405 10.292269 10.215359 10.439691 10.434620 32 H 5.542353 6.151446 6.821027 6.423003 5.614805 33 H 5.553288 6.154423 6.026914 4.910638 3.901627 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383879 3.707711 2.727290 37 H 5.540313 6.346032 7.181655 7.589425 7.141487 38 H 7.142843 7.748205 8.297300 8.704365 8.420689 39 H 9.176920 9.611871 9.914205 10.307587 10.173935 40 H 8.327761 8.601422 8.286576 8.284602 8.272056 41 H 5.986711 6.428226 6.241184 6.155487 5.961905 42 H 4.316296 5.255773 5.275260 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296551 7.324845 9.051770 9.462703 10.891165 33 H 5.004227 6.456258 8.791100 8.601125 9.774763 34 H 2.957807 3.053309 4.256115 4.662603 6.006916 35 H 4.884520 5.290010 6.705990 6.302896 7.011568 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202064 7.348239 43 H 3.088171 4.117979 6.093898 6.143289 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231739 13.614575 12.742868 11.368140 33 H 11.064291 12.184791 12.158877 11.007408 9.758419 34 H 6.903675 8.188286 8.664678 7.980558 6.655787 35 H 8.074090 8.937182 8.865989 7.918053 6.934109 36 H 6.279601 7.341877 7.314919 6.218867 4.926320 37 H 2.908177 4.245191 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738889 9.746279 8.644154 7.374207 43 H 8.543081 9.754997 9.981921 9.051248 7.732917 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061744 5.527241 6.130953 0.000000 35 H 9.992824 7.849695 7.017684 4.186073 0.000000 36 H 8.633567 6.862102 4.857735 3.968879 5.133712 37 H 6.629226 9.746043 9.767422 4.952514 7.506899 38 H 4.585855 11.765848 11.286061 6.767834 8.398975 39 H 2.674227 14.043827 13.169401 8.954158 9.822104 40 H 2.674246 13.218564 11.182822 8.615265 8.125941 41 H 4.599750 10.742168 8.866494 6.285941 6.313632 42 H 11.053987 5.194374 2.568139 4.800212 6.249698 43 H 11.343252 4.809709 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346265 4.693897 2.458676 0.000000 40 H 6.532997 6.343167 4.959136 4.302033 0.000000 41 H 4.108978 4.797101 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871674 10.715910 8.898208 43 H 3.242771 6.967333 8.596877 10.638603 9.472896 41 42 43 41 H 0.000000 42 H 6.538591 0.000000 43 H 7.079584 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276405 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665842634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2082 373. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000419 -0.000000047 -0.000001110 2 9 0.000000205 0.000002051 -0.000000110 3 9 0.000000545 0.000001118 0.000001116 4 8 -0.000000200 0.000000734 -0.000000907 5 1 -0.000000253 0.000001184 -0.000000949 6 7 0.000000351 0.000002251 0.000000074 7 7 -0.000000043 0.000001751 -0.000000583 8 7 0.000000188 0.000001241 -0.000000023 9 7 -0.000000085 -0.000000713 -0.000000114 10 7 -0.000000188 -0.000003547 0.000000735 11 6 0.000000125 0.000002303 -0.000000455 12 6 0.000000372 0.000001554 0.000000370 13 6 0.000000043 0.000000608 -0.000000008 14 6 0.000000011 0.000000649 -0.000000157 15 6 0.000000112 0.000000938 0.000000199 16 6 0.000000170 0.000001301 -0.000000068 17 6 0.000000357 0.000001708 0.000000294 18 6 0.000000537 0.000001572 0.000000862 19 6 0.000000699 0.000001480 0.000001150 20 6 0.000000548 0.000001011 0.000000905 21 6 0.000000075 0.000000114 0.000000029 22 6 -0.000000169 -0.000000273 -0.000000351 23 6 -0.000000503 -0.000000761 -0.000001057 24 6 -0.000000354 -0.000001008 -0.000000416 25 6 -0.000000291 -0.000001534 -0.000000193 26 6 -0.000000531 -0.000001873 -0.000000584 27 6 -0.000000459 -0.000002261 -0.000000332 28 6 -0.000000243 -0.000002579 0.000000313 29 6 -0.000000082 -0.000002336 0.000000781 30 6 -0.000000041 -0.000001751 0.000000467 31 6 -0.000000178 -0.000003224 0.000000345 32 1 0.000000019 0.000002720 -0.000000780 33 1 0.000000540 0.000001376 0.000000835 34 1 -0.000000084 0.000001337 -0.000000619 35 1 0.000000671 0.000001631 0.000001132 36 1 0.000000145 -0.000000197 0.000000466 37 1 -0.000000699 -0.000000856 -0.000001466 38 1 -0.000000673 -0.000001693 -0.000001120 39 1 -0.000000620 -0.000002607 -0.000000710 40 1 0.000000152 -0.000002491 0.000001171 41 1 0.000000113 -0.000001538 0.000000742 42 1 0.000000240 0.000000380 0.000000471 43 1 -0.000000101 0.000000275 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000036 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.00D-11 DEPred=-2.00D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.76594495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50762 0.49238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 -0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82764 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30569 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92465 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00001 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00002 -2.86867 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 0.00001 0.00001 0.00002 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00002 -0.82525 D53 0.05978 -0.00000 -0.00001 -0.00001 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00002 3.06510 D55 -2.48635 -0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 -0.00001 -0.00002 -0.00002 1.22667 D58 -2.05115 -0.00000 -0.00001 -0.00001 -0.00002 -2.05117 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11254 0.00000 0.00000 0.00000 0.00000 -0.11253 D76 3.01608 -0.00000 0.00000 0.00000 0.00000 3.01609 D77 1.20739 -0.00000 0.00000 0.00001 0.00001 1.20739 D78 -1.94718 -0.00000 0.00000 0.00000 0.00001 -1.94717 D79 -2.72966 0.00000 0.00000 0.00000 0.00001 -2.72965 D80 0.39896 -0.00000 0.00000 0.00000 0.00000 0.39897 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11814 -0.00000 -0.00000 0.00000 -0.00000 -3.11814 D86 0.02445 -0.00000 -0.00000 0.00000 -0.00000 0.02445 D87 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D88 -3.11456 -0.00000 -0.00000 0.00000 -0.00000 -3.11457 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.382109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662867 5.297849 7.303302 2 9 0 -1.115644 7.886313 3.839825 3 9 0 3.871866 9.625134 3.880109 4 8 0 3.127806 5.625982 4.908676 5 1 0 3.270934 5.387741 3.971064 6 7 0 5.252026 7.466623 0.949490 7 7 0 4.356798 6.059007 2.460678 8 7 0 4.951652 7.099790 3.082310 9 7 0 2.052676 7.546146 8.478881 10 7 0 -0.381759 9.414908 15.449823 11 6 0 4.559829 6.325058 1.182958 12 6 0 5.477019 7.928133 2.168058 13 6 0 4.940472 7.187612 4.534574 14 6 0 3.542872 6.931898 5.064729 15 6 0 2.414138 8.001710 4.925905 16 6 0 1.062399 7.494029 4.595295 17 6 0 0.109796 8.335865 4.151073 18 6 0 0.327125 9.769109 4.247108 19 6 0 1.611753 10.168300 4.193269 20 6 0 2.643296 9.340756 4.360042 21 6 0 3.073872 7.582664 6.296117 22 6 0 2.299749 6.919814 7.366344 23 6 0 1.022802 5.519429 8.877785 24 6 0 1.327068 6.766042 9.352730 25 6 0 0.954272 7.320382 10.668127 26 6 0 0.241039 6.558353 11.603408 27 6 0 -0.105503 7.092101 12.834211 28 6 0 0.262370 8.406720 13.145980 29 6 0 0.975674 9.178384 12.222431 30 6 0 1.316679 8.633844 10.993383 31 6 0 -0.094524 8.965116 14.422075 32 1 0 4.195726 5.673671 0.401744 33 1 0 5.998583 8.836171 2.433848 34 1 0 0.841148 6.442067 4.726853 35 1 0 -0.509957 10.399760 4.541455 36 1 0 3.695258 8.382472 6.686666 37 1 0 0.469841 4.725179 9.357384 38 1 0 -0.047632 5.538345 11.374927 39 1 0 -0.657241 6.498892 13.554564 40 1 0 1.257499 10.195586 12.470264 41 1 0 1.868520 9.222140 10.270197 42 1 0 5.320267 8.165778 4.818340 43 1 0 5.591570 6.411128 4.944995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139644 0.000000 3 F 5.943343 5.282081 0.000000 4 O 2.826296 4.925282 4.195806 0.000000 5 H 3.701050 5.049965 4.280758 0.977937 0.000000 6 N 7.612921 7.005526 3.892626 4.855453 4.168500 7 N 5.593534 5.932007 3.868746 2.773197 1.977616 8 N 5.646226 6.164781 2.860032 2.972227 2.558478 9 N 2.566861 5.628037 5.364732 4.193959 5.144247 10 N 9.353955 11.733168 12.328657 11.738346 12.701265 11 C 6.848807 6.458130 4.317223 4.052205 3.211440 12 C 6.916421 6.801452 2.896108 4.281319 3.817229 13 C 4.688257 6.135748 2.740758 2.421652 2.518817 14 C 3.348991 4.910505 2.960588 1.379148 1.911668 15 C 3.677946 3.694894 2.419538 2.480665 2.911813 16 C 3.537947 2.338481 3.598084 2.802448 3.115083 17 C 4.645226 1.341892 3.986077 4.126235 4.326272 18 C 5.578234 2.406737 3.566596 5.044500 5.285697 19 C 5.778946 3.573666 2.345466 4.841785 5.065176 20 C 5.095990 4.063946 1.349293 3.786197 4.021388 21 C 2.868054 4.865965 3.262755 2.399271 3.203496 22 C 1.743664 5.003535 4.684457 2.898243 3.849464 23 C 1.713995 5.962897 7.067584 4.494021 5.398829 24 C 2.543326 6.133023 6.678322 4.928693 5.885632 25 C 3.989335 7.157551 7.739601 6.384866 7.345249 26 C 4.701210 7.992327 9.068484 7.349978 8.294774 27 C 6.077617 9.085711 10.119865 8.684348 9.636417 28 C 6.764862 9.422010 10.018451 9.154038 10.116559 29 C 6.303063 8.735624 8.842050 8.410840 9.366015 30 C 4.986522 7.592653 7.623011 7.025032 7.979302 31 C 8.198426 10.685996 11.282771 10.584800 11.547621 32 H 7.361258 6.702748 5.274274 4.631972 3.698249 33 H 7.418203 7.313770 2.690178 4.967036 4.657765 34 H 2.936417 2.588764 4.475952 2.434719 2.754393 35 H 6.195035 2.678910 4.498645 6.013080 6.304032 36 H 3.745097 5.612081 3.074436 3.328886 4.064844 37 H 2.443464 6.553624 8.098387 5.259965 6.107173 38 H 4.422869 7.964381 9.393434 7.204407 8.114970 39 H 6.775225 9.824012 11.130196 9.478392 10.416750 40 H 7.130894 9.243865 8.997283 9.030888 9.970240 41 H 4.923903 7.213831 6.708876 6.577542 7.506561 42 H 5.270354 6.515868 2.260057 3.356428 3.554594 43 H 4.715475 6.955881 3.797525 2.586098 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613571 6.142172 0.000000 10 N 15.677850 14.227925 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810721 15.411356 12 C 1.322316 2.198671 1.340903 7.190169 14.592500 13 C 3.609396 2.432173 1.454960 4.901578 12.346240 14 C 4.488021 2.864524 2.437793 3.775502 11.376213 15 C 4.914448 3.691255 3.263630 3.600255 10.980301 16 C 5.553884 4.179586 4.191759 4.008192 11.117380 17 C 6.119497 5.106715 5.110157 4.809195 11.360797 18 C 6.358488 5.761462 5.465186 5.082026 11.230708 19 C 5.574293 5.236738 4.669573 5.043469 11.456513 20 C 4.685051 4.160954 3.461652 4.531478 11.495203 21 C 5.774447 4.321807 3.753369 2.410111 9.954337 22 C 7.084558 5.388691 5.041620 1.300413 8.874604 23 C 9.194333 7.251616 7.177808 2.308104 7.767833 24 C 9.301105 7.561715 7.250322 1.377926 6.863754 25 C 10.627511 8.973877 8.577431 2.459728 5.388565 26 C 11.808511 10.038841 9.751520 3.744387 4.831427 27 C 13.041855 11.339735 10.985192 4.881884 3.509013 28 C 13.211163 11.681257 11.179217 5.072238 2.595965 29 C 12.177705 10.791400 10.181884 4.223541 3.509220 30 C 10.850306 9.416961 8.840329 2.836811 4.832661 31 C 14.571947 13.089490 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563817 16.167711 33 H 2.153213 3.226270 2.128752 7.333265 14.507215 34 H 5.896951 4.200247 4.475865 4.094447 11.194434 35 H 7.396348 6.845223 6.545845 5.496683 10.953486 36 H 6.014773 4.867760 4.026807 2.570905 9.720129 37 H 10.053731 8.028206 8.068579 3.351863 7.735411 38 H 11.853032 9.956602 9.808080 4.102394 5.634195 39 H 13.955064 12.182297 11.894909 5.848328 3.488703 40 H 12.495268 11.265378 10.552933 4.856231 3.489182 41 H 10.070031 8.785529 8.104060 2.460017 5.650614 42 H 3.932108 3.305348 2.070268 4.945771 12.128555 43 H 4.146495 2.796512 2.086467 5.128390 12.452098 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058399 3.622722 1.516490 0.000000 15 C 4.628693 4.122180 2.682957 1.561348 0.000000 16 C 5.024197 5.056560 3.890634 2.586330 1.481297 17 C 5.714529 5.736347 4.980059 3.819934 2.453979 18 C 6.258296 5.850901 5.294311 4.365695 2.817816 19 C 5.702950 4.905110 4.481223 3.868198 2.423776 20 C 4.781359 3.851010 3.153333 2.666161 1.471651 21 C 5.471200 4.789085 2.596786 1.469616 1.577444 22 C 6.610292 6.175268 3.881244 2.615900 2.671952 23 C 8.507053 8.406090 6.082307 4.783850 4.869794 24 C 8.797180 8.378071 6.037304 4.829518 4.722857 25 C 10.196035 9.647579 7.316276 6.184645 5.963936 26 C 11.282382 10.877391 8.511701 7.334573 7.169010 27 C 12.573996 12.067739 9.713648 8.584937 8.349688 28 C 12.880814 12.162910 9.875585 8.845530 8.506690 29 C 11.952305 11.086733 8.876144 7.929054 7.529478 30 C 10.587395 9.782270 7.545838 6.557552 6.198250 31 C 14.279605 13.501050 11.237143 10.243268 9.869083 32 H 1.080357 3.137543 4.463961 4.873683 5.390904 33 H 3.152845 1.080373 2.872350 4.071647 4.444650 34 H 5.138236 5.499739 4.171003 2.766479 2.224051 35 H 7.320207 6.898249 6.326541 5.359599 3.801155 36 H 5.938959 4.878413 2.758577 2.181299 2.210549 37 H 9.279486 9.328299 7.022081 5.721889 5.844139 38 H 11.212664 10.999968 8.625062 7.392719 7.329281 39 H 13.427757 13.012471 10.638089 9.481863 9.281465 40 H 12.381020 11.361388 9.251344 8.409312 7.941553 41 H 9.910304 8.963279 6.817152 5.928369 5.508957 42 H 4.145181 2.665529 1.087004 2.177683 2.912744 43 H 3.901899 3.166355 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064922 3.639406 2.650409 22 C 3.088603 4.139935 4.662548 4.592864 3.875156 23 C 4.715966 5.577428 6.323521 6.625976 6.135026 24 C 4.820083 5.568064 6.007136 6.186796 5.769623 25 C 6.076276 6.649537 6.900657 7.103992 6.835690 26 C 7.117849 7.662511 8.026925 8.355881 8.122744 27 C 8.330983 8.774406 9.005103 9.331551 9.188247 28 C 8.636392 8.996480 9.002790 9.223613 9.150625 29 C 7.811387 8.161274 8.023425 8.114922 8.038936 30 C 6.503796 6.954320 6.912327 6.977332 6.801533 31 C 10.003408 10.292288 10.215388 10.439708 10.434619 32 H 5.542320 6.151388 6.820960 6.422949 5.614772 33 H 5.553298 6.154428 6.026916 4.910642 3.901638 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391690 4.383893 3.707721 2.727290 37 H 5.540320 6.346051 7.181679 7.589441 7.141490 38 H 7.142848 7.748224 8.297326 8.704381 8.420691 39 H 9.176925 9.611891 9.914234 10.307605 10.173936 40 H 8.327762 8.601438 8.286603 8.284617 8.272054 41 H 5.986711 6.428240 6.241208 6.155501 5.961902 42 H 4.316299 5.255776 5.275266 4.260737 2.959186 43 H 4.669942 5.863853 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296542 7.324838 9.051769 9.462697 10.891157 33 H 5.004232 6.456262 8.791103 8.601129 9.774766 34 H 2.957804 3.053305 4.256113 4.662598 6.006910 35 H 4.884537 5.290035 6.706023 6.302931 7.011608 36 H 1.085515 2.132786 4.487766 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476918 6.202063 7.348239 43 H 3.088176 4.117982 6.093899 6.143295 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231733 13.614566 12.742856 11.368128 33 H 11.064294 12.184794 12.158879 11.007410 9.758421 34 H 6.903670 8.188281 8.664672 7.980552 6.655780 35 H 8.074131 8.937225 8.866033 7.918096 6.934149 36 H 6.279602 7.341877 7.314920 6.218867 4.926321 37 H 2.908178 4.245193 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738889 9.746279 8.644155 7.374208 43 H 8.543087 9.755004 9.981930 9.051258 7.732927 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061739 5.527223 6.130966 0.000000 35 H 9.992869 7.849623 7.017686 4.186072 0.000000 36 H 8.633567 6.862092 4.857737 3.968876 5.133733 37 H 6.629227 9.746043 9.767425 4.952513 7.506933 38 H 4.585855 11.765847 11.286065 6.767830 8.399014 39 H 2.674226 14.043822 13.169403 8.954154 9.822148 40 H 2.674246 13.218550 11.182823 8.615258 8.125983 41 H 4.599750 10.742154 8.866496 6.285933 6.313670 42 H 11.053987 5.194373 2.568140 4.800214 6.249708 43 H 11.343261 4.809714 3.514591 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235955 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.532998 6.343168 4.959135 4.302032 0.000000 41 H 4.108979 4.797102 4.296791 4.958086 2.482185 42 H 2.485609 7.481128 8.871672 10.715909 8.898210 43 H 3.242779 6.967332 8.596881 10.638609 9.472907 41 42 43 41 H 0.000000 42 H 6.538593 0.000000 43 H 7.079595 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668653289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000015 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2128 1788. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000516 -0.000000134 -0.000001121 2 9 0.000000281 0.000002111 -0.000000018 3 9 0.000000599 0.000001113 0.000000999 4 8 -0.000000282 0.000000831 -0.000000833 5 1 -0.000000211 0.000001171 -0.000001000 6 7 0.000000365 0.000002253 0.000000157 7 7 0.000000089 0.000001623 -0.000000611 8 7 0.000000091 0.000001337 -0.000000063 9 7 -0.000000107 -0.000000742 0.000000062 10 7 -0.000000193 -0.000003590 0.000000679 11 6 0.000000124 0.000002164 -0.000000393 12 6 0.000000292 0.000001707 0.000000365 13 6 0.000000070 0.000000582 -0.000000014 14 6 -0.000000046 0.000000594 -0.000000285 15 6 0.000000336 0.000000782 0.000000237 16 6 0.000000081 0.000001333 -0.000000187 17 6 0.000000284 0.000001665 0.000000172 18 6 0.000000600 0.000001684 0.000000995 19 6 0.000000557 0.000001382 0.000001218 20 6 0.000000500 0.000001148 0.000000855 21 6 -0.000000008 0.000000121 0.000000024 22 6 -0.000000111 -0.000000191 -0.000000296 23 6 -0.000000529 -0.000000683 -0.000001074 24 6 -0.000000280 -0.000000991 -0.000000444 25 6 -0.000000288 -0.000001576 -0.000000211 26 6 -0.000000455 -0.000001844 -0.000000646 27 6 -0.000000489 -0.000002500 -0.000000419 28 6 -0.000000224 -0.000002620 0.000000202 29 6 0.000000032 -0.000002241 0.000000584 30 6 -0.000000073 -0.000001809 0.000000423 31 6 -0.000000252 -0.000003036 0.000000690 32 1 0.000000096 0.000002673 -0.000000782 33 1 0.000000486 0.000001430 0.000000837 34 1 -0.000000067 0.000001251 -0.000000647 35 1 0.000000713 0.000001606 0.000001213 36 1 0.000000172 -0.000000178 0.000000486 37 1 -0.000000696 -0.000000823 -0.000001458 38 1 -0.000000680 -0.000001694 -0.000001105 39 1 -0.000000642 -0.000002617 -0.000000682 40 1 0.000000147 -0.000002447 0.000001195 41 1 0.000000095 -0.000001541 0.000000773 42 1 0.000000234 0.000000397 0.000000477 43 1 -0.000000093 0.000000298 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000058 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= -1.68D-11 DEPred=-1.38D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.79007547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.27961 -0.27961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74947 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00001 -0.00001 2.95051 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77718 R23 2.79925 0.00000 -0.00000 0.00001 0.00001 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00001 0.00001 2.74541 R29 2.54414 -0.00000 0.00000 -0.00001 -0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51888 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27350 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00001 0.00001 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91031 A21 1.97956 0.00000 -0.00000 0.00001 0.00001 1.97957 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00554 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 0.00000 -0.00001 -0.00001 2.10873 A26 2.03164 0.00000 -0.00000 0.00001 0.00001 2.03165 A27 2.14726 -0.00000 -0.00000 0.00001 0.00001 2.14727 A28 1.94779 -0.00000 0.00000 -0.00001 -0.00001 1.94778 A29 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00001 -0.00001 2.01818 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00001 0.00001 2.15239 A41 2.06045 0.00000 -0.00000 0.00001 0.00001 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00001 -0.00001 2.08575 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00001 0.00001 3.13810 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00001 0.00001 3.13789 D5 -0.89812 -0.00000 -0.00000 0.00004 0.00004 -0.89808 D6 1.64377 0.00000 -0.00000 0.00005 0.00005 1.64382 D7 2.86325 0.00000 -0.00000 0.00005 0.00005 2.86330 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00001 0.00001 3.13360 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00001 -0.00001 -3.13682 D19 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D20 -0.82764 -0.00000 0.00000 -0.00006 -0.00006 -0.82770 D21 -2.98106 -0.00000 0.00000 -0.00006 -0.00005 -2.98111 D22 1.22520 -0.00000 0.00000 -0.00005 -0.00005 1.22515 D23 2.30570 -0.00000 0.00000 -0.00005 -0.00005 2.30565 D24 0.15228 -0.00000 0.00000 -0.00005 -0.00004 0.15224 D25 -1.92465 -0.00000 0.00000 -0.00004 -0.00004 -1.92469 D26 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00001 -0.00001 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 0.00000 -0.00003 -0.00003 1.20835 D31 -1.29079 -0.00000 0.00000 -0.00004 -0.00004 -1.29084 D32 -2.59489 -0.00000 0.00000 -0.00004 -0.00004 -2.59492 D33 -2.96569 -0.00000 0.00000 -0.00003 -0.00003 -2.96572 D34 0.81833 -0.00000 0.00000 -0.00005 -0.00004 0.81829 D35 -0.48576 -0.00000 0.00000 -0.00004 -0.00004 -0.48580 D36 -0.86349 -0.00000 0.00000 -0.00003 -0.00003 -0.86352 D37 2.92052 -0.00000 0.00000 -0.00005 -0.00004 2.92048 D38 1.61643 -0.00000 0.00000 -0.00004 -0.00004 1.61639 D39 -0.03985 -0.00000 -0.00000 0.00001 0.00001 -0.03984 D40 -2.55995 -0.00000 0.00000 -0.00001 -0.00001 -2.55996 D41 2.45052 0.00000 -0.00000 0.00003 0.00003 2.45055 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00000 0.07448 D44 2.66976 -0.00000 0.00000 -0.00001 -0.00001 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 0.00000 -0.00007 -0.00006 -2.86873 D48 0.28797 -0.00000 0.00000 -0.00006 -0.00005 0.28792 D49 -0.27982 -0.00000 0.00000 -0.00004 -0.00004 -0.27986 D50 2.87683 -0.00000 0.00000 -0.00003 -0.00003 2.87680 D51 2.30129 -0.00000 0.00000 -0.00007 -0.00007 2.30123 D52 -0.82525 -0.00000 0.00000 -0.00006 -0.00006 -0.82531 D53 0.05976 0.00000 -0.00001 0.00009 0.00008 0.05984 D54 3.06510 0.00000 -0.00000 0.00007 0.00006 3.06517 D55 -2.48637 0.00000 -0.00000 0.00006 0.00005 -2.48631 D56 0.51897 0.00000 -0.00000 0.00004 0.00004 0.51901 D57 1.22667 0.00000 -0.00001 0.00009 0.00009 1.22676 D58 -2.05117 0.00000 -0.00000 0.00008 0.00007 -2.05110 D59 -0.20718 -0.00000 -0.00000 0.00002 0.00002 -0.20716 D60 -2.55908 0.00000 -0.00000 0.00002 0.00002 -2.55906 D61 2.32200 -0.00000 0.00000 -0.00001 -0.00001 2.32199 D62 -0.02990 -0.00000 0.00000 -0.00002 -0.00001 -0.02991 D63 3.13371 0.00000 -0.00000 0.00001 0.00001 3.13372 D64 -0.21029 0.00000 -0.00000 0.00001 0.00001 -0.21028 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00001 0.00001 2.91615 D67 -2.83434 0.00000 -0.00000 0.00001 0.00001 -2.83432 D68 0.50654 -0.00000 -0.00000 0.00002 0.00002 0.50655 D69 0.50554 0.00000 -0.00000 0.00001 0.00001 0.50555 D70 -2.43677 0.00000 -0.00000 0.00001 0.00001 -2.43676 D71 -0.26980 -0.00000 0.00000 -0.00001 -0.00001 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00001 -0.00001 2.65754 D73 2.74810 0.00000 0.00000 -0.00004 -0.00004 2.74807 D74 -0.25173 -0.00000 0.00000 -0.00002 -0.00002 -0.25175 D75 -0.11253 -0.00000 0.00000 -0.00003 -0.00003 -0.11256 D76 3.01609 -0.00000 0.00000 -0.00002 -0.00002 3.01606 D77 1.20739 -0.00000 0.00000 -0.00004 -0.00003 1.20736 D78 -1.94717 0.00000 0.00000 -0.00003 -0.00003 -1.94720 D79 -2.72965 -0.00000 0.00000 -0.00003 -0.00003 -2.72968 D80 0.39897 -0.00000 0.00000 -0.00002 -0.00002 0.39894 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11814 -0.00000 -0.00000 -0.00007 -0.00007 -3.11821 D86 0.02445 -0.00000 -0.00000 -0.00007 -0.00007 0.02438 D87 0.02603 -0.00000 -0.00000 -0.00007 -0.00007 0.02596 D88 -3.11457 -0.00000 -0.00000 -0.00007 -0.00007 -3.11463 D89 -3.13902 0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00001 0.00001 3.13908 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.581792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662842 5.297875 7.303273 2 9 0 -1.115697 7.886319 3.839905 3 9 0 3.871791 9.625147 3.880000 4 8 0 3.127819 5.626001 4.908669 5 1 0 3.270993 5.387736 3.971069 6 7 0 5.252062 7.466559 0.949482 7 7 0 4.356921 6.058930 2.460710 8 7 0 4.951675 7.099789 3.082311 9 7 0 2.052673 7.546159 8.478869 10 7 0 -0.381726 9.414881 15.449834 11 6 0 4.559955 6.324944 1.182983 12 6 0 5.476991 7.928139 2.168035 13 6 0 4.940465 7.187662 4.534571 14 6 0 3.542863 6.931924 5.064712 15 6 0 2.414121 8.001716 4.925877 16 6 0 1.062377 7.494028 4.595286 17 6 0 0.109751 8.335870 4.151125 18 6 0 0.327073 9.769114 4.247198 19 6 0 1.611696 10.168306 4.193313 20 6 0 2.643253 9.340768 4.360015 21 6 0 3.073852 7.582690 6.296097 22 6 0 2.299736 6.919836 7.366325 23 6 0 1.022783 5.519447 8.877759 24 6 0 1.327062 6.766054 9.352714 25 6 0 0.954274 7.320385 10.668116 26 6 0 0.240965 6.558381 11.603361 27 6 0 -0.105568 7.092121 12.834169 28 6 0 0.262389 8.406707 13.145981 29 6 0 0.975767 9.178346 12.222468 30 6 0 1.316763 8.633814 10.993414 31 6 0 -0.094497 8.965095 14.422082 32 1 0 4.195926 5.673494 0.401788 33 1 0 5.998474 8.836231 2.433799 34 1 0 0.841145 6.442058 4.726814 35 1 0 -0.509998 10.399752 4.541608 36 1 0 3.695227 8.382507 6.686646 37 1 0 0.469823 4.725197 9.357357 38 1 0 -0.047777 5.538402 11.374844 39 1 0 -0.657366 6.498933 13.554492 40 1 0 1.257657 10.195522 12.470334 41 1 0 1.868662 9.222091 10.270256 42 1 0 5.320220 8.165852 4.818309 43 1 0 5.591584 6.411216 4.945029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139575 0.000000 3 F 5.943361 5.282061 0.000000 4 O 2.826297 4.925314 4.195811 0.000000 5 H 3.701054 5.050066 4.280760 0.977937 0.000000 6 N 7.612907 7.005648 3.892633 4.855432 4.168469 7 N 5.593539 5.932206 3.868804 2.773197 1.977606 8 N 5.646223 6.164867 2.860051 2.972219 2.558459 9 N 2.566861 5.627989 5.364791 4.193957 5.144254 10 N 9.353954 11.733101 12.328734 11.738343 12.701271 11 C 6.848802 6.458340 4.317269 4.052193 3.211419 12 C 6.916407 6.801502 2.896089 4.281299 3.817199 13 C 4.688264 6.135778 2.740777 2.421656 2.518810 14 C 3.348993 4.910520 2.960606 1.379147 1.911671 15 C 3.677932 3.694897 2.419543 2.480662 2.911835 16 C 3.537914 2.338482 3.598071 2.802461 3.115140 17 C 4.645163 1.341892 3.986063 4.126257 4.326357 18 C 5.578158 2.406739 3.566594 5.044513 5.285773 19 C 5.778890 3.573659 2.345467 4.841787 5.065226 20 C 5.095974 4.063944 1.349293 3.786202 4.021418 21 C 2.868054 4.865942 3.262800 2.399271 3.203504 22 C 1.743664 5.003490 4.684499 2.898242 3.849471 23 C 1.713994 5.962814 7.067617 4.494019 5.398833 24 C 2.543326 6.132954 6.678372 4.928690 5.885637 25 C 3.989334 7.157481 7.739661 6.384863 7.345254 26 C 4.701209 7.992196 9.068531 7.349977 8.294778 27 C 6.077615 9.085588 10.119918 8.684346 9.636422 28 C 6.764861 9.421941 10.018522 9.154034 10.116565 29 C 6.303063 8.735612 8.842135 8.410835 9.366021 30 C 4.986522 7.592648 7.623094 7.025026 7.979308 31 C 8.198426 10.685929 11.282845 10.584796 11.547627 32 H 7.361256 6.703027 5.274332 4.631963 3.698233 33 H 7.418183 7.313746 2.690105 4.967013 4.657733 34 H 2.936406 2.588769 4.475932 2.434728 2.754434 35 H 6.194931 2.678919 4.498646 6.013082 6.304103 36 H 3.745099 5.612052 3.074507 3.328886 4.064847 37 H 2.443464 6.553537 8.098416 5.259964 6.107176 38 H 4.422868 7.964199 9.393465 7.204409 8.114974 39 H 6.775223 9.823854 11.130242 9.478391 10.416754 40 H 7.130894 9.243892 8.997381 9.030881 9.970247 41 H 4.923902 7.213882 6.708975 6.577534 7.506568 42 H 5.270365 6.515861 2.260069 3.356432 3.554586 43 H 4.715492 6.955921 3.797542 2.586122 2.716846 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181326 6.613595 6.142174 0.000000 10 N 15.677874 14.227949 13.666033 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810748 15.411390 12 C 1.322316 2.198672 1.340903 7.190166 14.592504 13 C 3.609396 2.432172 1.454959 4.901566 12.346221 14 C 4.488019 2.864548 2.437795 3.775502 11.376214 15 C 4.914471 3.691333 3.263647 3.600268 10.980322 16 C 5.553927 4.179706 4.191797 4.008194 11.117388 17 C 6.119607 5.106898 5.110234 4.809153 11.360750 18 C 6.358633 5.761656 5.465273 5.081955 11.230625 19 C 5.574419 5.236902 4.669645 5.043423 11.456468 20 C 4.685113 4.161067 3.461695 4.531486 11.495219 21 C 5.774459 4.321840 3.753376 2.410111 9.954338 22 C 7.084561 5.388713 5.041621 1.300413 8.874604 23 C 9.194326 7.251623 7.177806 2.308104 7.767832 24 C 9.301110 7.561732 7.250321 1.377926 6.863754 25 C 10.627521 8.973895 8.577431 2.459727 5.388565 26 C 11.808514 10.038855 9.751523 3.744388 4.831427 27 C 13.041863 11.339751 10.985195 4.881884 3.509013 28 C 13.211181 11.681278 11.179217 5.072238 2.595965 29 C 12.177730 10.791426 10.181881 4.223540 3.509221 30 C 10.850328 9.416986 8.840326 2.836810 4.832661 31 C 14.571968 13.089512 12.551240 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563856 16.167763 33 H 2.153214 3.226271 2.128752 7.333246 14.507203 34 H 5.896951 4.200321 4.475875 4.094479 11.194474 35 H 7.396508 6.845420 6.545929 5.496572 10.953347 36 H 6.014794 4.867790 4.026817 2.570900 9.720124 37 H 10.053718 8.028207 8.068574 3.351863 7.735409 38 H 11.853027 9.956611 9.808086 4.102396 5.634195 39 H 13.955068 12.182310 11.894913 5.848329 3.488703 40 H 12.495301 11.265407 10.552929 4.856230 3.489183 41 H 10.070060 8.785558 8.104054 2.460015 5.650614 42 H 3.932109 3.305350 2.070267 4.945764 12.128544 43 H 4.146494 2.796487 2.086464 5.128354 12.452043 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481696 2.537057 0.000000 14 C 4.058413 3.622711 1.516490 0.000000 15 C 4.628761 4.122170 2.682949 1.561342 0.000000 16 C 5.024303 5.056562 3.890644 2.586336 1.481300 17 C 5.714719 5.736389 4.980081 3.819943 2.453981 18 C 6.258515 5.850963 5.294324 4.365694 2.817813 19 C 5.703135 4.905161 4.481227 3.868192 2.423768 20 C 4.781472 3.851022 3.153334 2.666163 1.471653 21 C 5.471230 4.789082 2.596779 1.469618 1.577444 22 C 6.610311 6.175261 3.881238 2.615900 2.671954 23 C 8.507055 8.406079 6.082306 4.783850 4.869790 24 C 8.797197 8.378065 6.037295 4.829519 4.722864 25 C 10.196058 9.647576 7.316263 6.184645 5.963948 26 C 11.282395 10.877388 8.511702 7.334575 7.169003 27 C 12.574013 12.067739 9.713645 8.584939 8.349687 28 C 12.880844 12.162911 9.875568 8.845530 8.506708 29 C 11.952344 11.086733 8.876114 7.929052 7.529512 30 C 10.587432 9.782269 7.545808 6.557550 6.198285 31 C 14.279638 13.501053 11.237125 10.243268 9.869102 32 H 1.080357 3.137543 4.463960 4.873704 5.390995 33 H 3.152846 1.080373 2.872352 4.071622 4.444598 34 H 5.138288 5.499714 4.171008 2.766483 2.224053 35 H 7.320440 6.898316 6.326541 5.359585 3.801146 36 H 5.938991 4.878420 2.758568 2.181301 2.210552 37 H 9.279481 9.328286 7.022082 5.721890 5.844133 38 H 11.212666 10.999965 8.625077 7.392724 7.329259 39 H 13.427768 13.012470 10.638094 9.481866 9.281454 40 H 12.381068 11.361390 9.251304 8.409309 7.941601 41 H 9.910350 8.963277 6.817107 5.928364 5.509013 42 H 4.145183 2.665528 1.087004 2.177680 2.912718 43 H 3.901882 3.166367 1.093298 2.117243 3.553355 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.416166 1.452808 0.000000 19 C 2.759547 2.369693 1.346297 0.000000 20 C 2.442330 2.733513 2.358156 1.332936 0.000000 21 C 2.635650 3.735516 4.064878 3.639370 2.650409 22 C 3.088595 4.139891 4.662483 4.592817 3.875154 23 C 4.715943 5.577359 6.323431 6.625915 6.135016 24 C 4.820075 5.568006 6.007050 6.186741 5.769623 25 C 6.076274 6.649481 6.900568 7.103938 6.835696 26 C 7.117813 7.662408 8.026790 8.355793 8.122728 27 C 8.330956 8.774310 9.004973 9.331469 9.188238 28 C 8.636397 8.996430 9.002704 9.223564 9.150638 29 C 7.811423 8.161269 8.023387 8.114910 8.038970 30 C 6.503835 6.954320 6.912295 6.977322 6.801568 31 C 10.003415 10.292239 10.215304 10.439661 10.434634 32 H 5.542463 6.151634 6.821239 6.423179 5.614913 33 H 5.553250 6.154399 6.026896 4.910614 3.901586 34 H 1.082997 2.110184 3.400530 3.842304 3.432879 35 H 3.304312 2.190017 1.088609 2.162513 3.331279 36 H 3.477799 4.391660 4.383840 3.707680 2.727292 37 H 5.540295 6.345980 7.181588 7.589379 7.141479 38 H 7.142781 7.748080 8.297155 8.704267 8.420656 39 H 9.176879 9.611770 9.914078 10.307504 10.173914 40 H 8.327820 8.601467 8.286602 8.284635 8.272107 41 H 5.986784 6.428290 6.241230 6.155534 5.961964 42 H 4.316285 5.255762 5.275238 4.260704 2.959157 43 H 4.669960 5.863879 6.283115 5.524519 4.197281 21 22 23 24 25 21 C 0.000000 22 C 1.477843 0.000000 23 C 3.889580 2.424073 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019855 2.507617 1.401478 27 C 7.286684 5.975993 4.404504 3.778793 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516872 4.957501 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486067 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296582 7.324867 9.051776 9.462723 10.891191 33 H 5.004210 6.456241 8.791085 8.601111 9.774749 34 H 2.957815 3.053323 4.256120 4.662622 6.006940 35 H 4.884471 5.289939 6.705893 6.302800 7.011469 36 H 1.085515 2.132783 4.487766 3.915232 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302171 4.846380 2.716964 2.736114 2.163107 39 H 8.232911 6.871319 5.064990 4.654487 3.406367 40 H 6.945982 6.153613 5.901477 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147296 42 H 2.751382 4.143461 6.476925 6.202062 7.348234 43 H 3.088156 4.117965 6.093896 6.143269 7.421925 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912177 13.231759 13.614610 12.742914 11.368184 33 H 11.064283 12.184783 12.158865 11.007391 9.758401 34 H 6.903669 8.188288 8.664709 7.980615 6.655846 35 H 8.073935 8.937033 8.865892 7.918013 6.934074 36 H 6.279605 7.341879 7.314915 6.218854 4.926306 37 H 2.908174 4.245189 5.286797 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626686 9.738895 9.746270 8.644130 7.374183 43 H 8.543077 9.754984 9.981880 9.051182 7.732852 31 32 33 34 35 31 C 0.000000 32 H 15.027009 0.000000 33 H 13.448413 4.169071 0.000000 34 H 10.061778 5.527304 6.130907 0.000000 35 H 9.992729 7.849926 7.017668 4.186076 0.000000 36 H 8.633562 6.862134 4.857728 3.968887 5.133652 37 H 6.629226 9.746041 9.767407 4.952517 7.506801 38 H 4.585855 11.765849 11.286058 6.767798 8.398779 39 H 2.674227 14.043839 13.169396 8.954143 9.821924 40 H 2.674246 13.218622 11.182801 8.615340 8.125947 41 H 4.599750 10.742222 8.866470 6.286026 6.313661 42 H 11.053977 5.194376 2.568136 4.800203 6.249665 43 H 11.343207 4.809691 3.514617 4.755549 7.300717 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639142 2.235949 0.000000 39 H 8.346271 4.693894 2.458675 0.000000 40 H 6.532980 6.343167 4.959136 4.302033 0.000000 41 H 4.108954 4.797102 4.296791 4.958086 2.482185 42 H 2.485603 7.481138 8.871699 10.715925 8.898172 43 H 3.242744 6.967334 8.596902 10.638606 9.472809 41 42 43 41 H 0.000000 42 H 6.538548 0.000000 43 H 7.079492 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276388 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3652520936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000018 -0.000009 0.000008 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2838 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000343 -0.000000055 -0.000001153 2 9 0.000000247 0.000001997 -0.000000198 3 9 0.000000483 0.000001086 0.000001174 4 8 -0.000000063 0.000000401 -0.000001132 5 1 -0.000000305 0.000001195 -0.000000822 6 7 0.000000293 0.000002228 -0.000000180 7 7 -0.000000018 0.000001909 -0.000000548 8 7 0.000000164 0.000001022 0.000000131 9 7 -0.000000121 -0.000000671 -0.000000095 10 7 -0.000000180 -0.000003492 0.000000773 11 6 0.000000322 0.000002517 -0.000000562 12 6 0.000000346 0.000001394 0.000000366 13 6 -0.000000038 0.000000587 -0.000000028 14 6 0.000000172 0.000001071 0.000000040 15 6 -0.000000249 0.000000803 0.000000258 16 6 0.000000295 0.000001277 -0.000000049 17 6 0.000000194 0.000001871 0.000000447 18 6 0.000000539 0.000001553 0.000000767 19 6 0.000000748 0.000001300 0.000001153 20 6 0.000000706 0.000001246 0.000000836 21 6 0.000000430 0.000000189 -0.000000012 22 6 -0.000000474 -0.000000484 -0.000000397 23 6 -0.000000433 -0.000000740 -0.000000890 24 6 -0.000000463 -0.000001011 -0.000000457 25 6 -0.000000305 -0.000001477 -0.000000145 26 6 -0.000000539 -0.000001875 -0.000000654 27 6 -0.000000476 -0.000002155 -0.000000260 28 6 -0.000000217 -0.000002562 0.000000354 29 6 -0.000000131 -0.000002327 0.000000851 30 6 -0.000000010 -0.000001813 0.000000454 31 6 -0.000000184 -0.000003366 0.000000247 32 1 -0.000000056 0.000002771 -0.000000771 33 1 0.000000556 0.000001334 0.000000813 34 1 -0.000000137 0.000001351 -0.000000594 35 1 0.000000667 0.000001608 0.000001103 36 1 0.000000151 -0.000000175 0.000000473 37 1 -0.000000708 -0.000000894 -0.000001531 38 1 -0.000000612 -0.000001664 -0.000001106 39 1 -0.000000565 -0.000002595 -0.000000669 40 1 0.000000122 -0.000002515 0.000001168 41 1 0.000000096 -0.000001519 0.000000705 42 1 0.000000290 0.000000413 0.000000460 43 1 -0.000000194 0.000000265 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000105 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= 8.73D-11 DEPred=-5.58D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32972 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.96693954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36089 0.63911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74947 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95051 0.00000 0.00001 -0.00000 0.00001 2.95051 R22 2.77718 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74541 R29 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51888 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97957 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00554 0.00000 -0.00000 0.00000 -0.00000 2.00554 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00001 -0.00000 0.00001 2.10873 A26 2.03165 0.00000 -0.00001 0.00000 -0.00000 2.03165 A27 2.14727 -0.00000 -0.00001 0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00001 -0.00000 0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01818 -0.00000 0.00001 -0.00000 0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15239 0.00000 -0.00001 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08575 0.00000 0.00001 -0.00000 0.00001 2.08575 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13810 -0.00000 -0.00001 -0.00000 -0.00001 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00001 3.13789 D5 -0.89808 -0.00000 -0.00003 0.00000 -0.00002 -0.89810 D6 1.64382 -0.00000 -0.00003 0.00000 -0.00003 1.64379 D7 2.86330 -0.00000 -0.00003 0.00001 -0.00003 2.86328 D8 -0.00671 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13360 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00001 -0.00000 0.00001 -3.13681 D19 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D20 -0.82770 0.00000 0.00004 -0.00001 0.00003 -0.82767 D21 -2.98111 0.00000 0.00003 -0.00001 0.00003 -2.98108 D22 1.22515 0.00000 0.00003 -0.00001 0.00002 1.22518 D23 2.30565 0.00000 0.00003 -0.00001 0.00002 2.30567 D24 0.15224 0.00000 0.00003 -0.00001 0.00002 0.15226 D25 -1.92469 0.00000 0.00003 -0.00001 0.00002 -1.92467 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00001 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20835 0.00000 0.00002 -0.00000 0.00002 1.20836 D31 -1.29084 0.00000 0.00003 -0.00001 0.00002 -1.29081 D32 -2.59492 0.00000 0.00002 -0.00001 0.00002 -2.59490 D33 -2.96572 0.00000 0.00002 -0.00000 0.00002 -2.96570 D34 0.81829 0.00000 0.00003 -0.00001 0.00002 0.81831 D35 -0.48580 0.00000 0.00003 -0.00001 0.00002 -0.48578 D36 -0.86352 0.00000 0.00002 -0.00000 0.00002 -0.86351 D37 2.92048 0.00000 0.00003 -0.00001 0.00002 2.92050 D38 1.61639 0.00000 0.00003 -0.00001 0.00002 1.61641 D39 -0.03984 0.00000 -0.00001 0.00000 -0.00001 -0.03984 D40 -2.55996 0.00000 0.00001 -0.00000 0.00000 -2.55996 D41 2.45055 -0.00000 -0.00002 0.00000 -0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86873 0.00000 0.00004 -0.00001 0.00003 -2.86870 D48 0.28792 0.00000 0.00004 -0.00001 0.00003 0.28795 D49 -0.27986 0.00000 0.00002 -0.00001 0.00002 -0.27984 D50 2.87680 -0.00000 0.00002 -0.00000 0.00002 2.87681 D51 2.30123 0.00000 0.00004 -0.00001 0.00003 2.30126 D52 -0.82531 0.00000 0.00004 -0.00001 0.00003 -0.82528 D53 0.05984 -0.00000 -0.00005 0.00001 -0.00004 0.05980 D54 3.06517 -0.00000 -0.00004 0.00001 -0.00003 3.06514 D55 -2.48631 -0.00000 -0.00004 0.00001 -0.00003 -2.48634 D56 0.51901 -0.00000 -0.00002 0.00001 -0.00002 0.51899 D57 1.22676 -0.00000 -0.00006 0.00001 -0.00004 1.22672 D58 -2.05110 -0.00000 -0.00004 0.00001 -0.00003 -2.05113 D59 -0.20716 -0.00000 -0.00001 0.00000 -0.00001 -0.20717 D60 -2.55906 0.00000 -0.00001 0.00000 -0.00001 -2.55907 D61 2.32199 0.00000 0.00001 -0.00000 0.00000 2.32200 D62 -0.02991 0.00000 0.00001 -0.00000 0.00001 -0.02990 D63 3.13372 -0.00000 -0.00001 0.00000 -0.00001 3.13371 D64 -0.21028 0.00000 -0.00001 0.00000 -0.00001 -0.21028 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 0.00000 -0.00000 0.00000 -0.00000 2.91615 D67 -2.83432 0.00000 -0.00001 0.00000 -0.00001 -2.83433 D68 0.50655 0.00000 -0.00001 0.00000 -0.00001 0.50655 D69 0.50555 -0.00000 -0.00001 0.00000 -0.00000 0.50555 D70 -2.43676 -0.00000 -0.00001 0.00000 -0.00001 -2.43676 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65754 0.00000 0.00001 -0.00000 0.00001 2.65755 D73 2.74807 -0.00000 0.00002 -0.00001 0.00002 2.74809 D74 -0.25175 0.00000 0.00001 -0.00000 0.00001 -0.25174 D75 -0.11256 0.00000 0.00002 0.00000 0.00002 -0.11254 D76 3.01606 -0.00000 0.00001 0.00000 0.00001 3.01608 D77 1.20736 0.00000 0.00002 -0.00000 0.00002 1.20738 D78 -1.94720 -0.00000 0.00002 -0.00000 0.00002 -1.94719 D79 -2.72968 0.00000 0.00002 -0.00000 0.00002 -2.72966 D80 0.39894 -0.00000 0.00001 -0.00000 0.00001 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00001 0.00000 0.00001 -3.13995 D84 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11821 0.00000 0.00004 0.00001 0.00005 -3.11816 D86 0.02438 0.00000 0.00004 0.00001 0.00005 0.02443 D87 0.02596 0.00000 0.00004 0.00001 0.00005 0.02601 D88 -3.11463 -0.00000 0.00004 0.00001 0.00005 -3.11458 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00001 0.00000 0.00001 -3.13832 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13908 -0.00000 -0.00000 -0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.437008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662853 5.297860 7.303287 2 9 0 -1.115669 7.886327 3.839868 3 9 0 3.871835 9.625138 3.880057 4 8 0 3.127810 5.625989 4.908670 5 1 0 3.270958 5.387738 3.971064 6 7 0 5.252044 7.466592 0.949486 7 7 0 4.356857 6.058968 2.460691 8 7 0 4.951664 7.099786 3.082310 9 7 0 2.052673 7.546150 8.478874 10 7 0 -0.381744 9.414897 15.449826 11 6 0 4.559889 6.325003 1.182968 12 6 0 5.477006 7.928133 2.168047 13 6 0 4.940469 7.187631 4.534572 14 6 0 3.542867 6.931908 5.064720 15 6 0 2.414132 8.001713 4.925892 16 6 0 1.062388 7.494033 4.595292 17 6 0 0.109776 8.335875 4.151103 18 6 0 0.327106 9.769119 4.247159 19 6 0 1.611733 10.168307 4.193297 20 6 0 2.643280 9.340762 4.360032 21 6 0 3.073864 7.582673 6.296107 22 6 0 2.299742 6.919822 7.366334 23 6 0 1.022790 5.519437 8.877772 24 6 0 1.327063 6.766047 9.352721 25 6 0 0.954270 7.320383 10.668120 26 6 0 0.241018 6.558360 11.603392 27 6 0 -0.105520 7.092105 12.834197 28 6 0 0.262377 8.406715 13.145979 29 6 0 0.975700 9.178372 12.222439 30 6 0 1.316701 8.633836 10.993388 31 6 0 -0.094513 8.965107 14.422076 32 1 0 4.195821 5.673588 0.401762 33 1 0 5.998532 8.836196 2.433826 34 1 0 0.841144 6.442067 4.726834 35 1 0 -0.509969 10.399765 4.541540 36 1 0 3.695246 8.382484 6.686658 37 1 0 0.469826 4.725188 9.357369 38 1 0 -0.047673 5.538360 11.374900 39 1 0 -0.657273 6.498901 13.554542 40 1 0 1.257545 10.195567 12.470282 41 1 0 1.868557 9.222127 10.270210 42 1 0 5.320247 8.165808 4.818326 43 1 0 5.591575 6.411164 4.945010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139612 0.000000 3 F 5.943353 5.282071 0.000000 4 O 2.826298 4.925300 4.195808 0.000000 5 H 3.701053 5.050016 4.280759 0.977937 0.000000 6 N 7.612916 7.005588 3.892628 4.855443 4.168486 7 N 5.593539 5.932108 3.868774 2.773198 1.977613 8 N 5.646226 6.164825 2.860041 2.972223 2.558469 9 N 2.566861 5.628009 5.364761 4.193959 5.144250 10 N 9.353954 11.733128 12.328693 11.738345 12.701268 11 C 6.848806 6.458236 4.317244 4.052200 3.211431 12 C 6.916415 6.801478 2.896097 4.281309 3.817215 13 C 4.688261 6.135763 2.740768 2.421654 2.518814 14 C 3.348993 4.910513 2.960596 1.379148 1.911670 15 C 3.677941 3.694896 2.419541 2.480664 2.911823 16 C 3.537933 2.338481 3.598078 2.802455 3.115111 17 C 4.645196 1.341892 3.986070 4.126247 4.326315 18 C 5.578198 2.406738 3.566595 5.044508 5.285735 19 C 5.778919 3.573662 2.345467 4.841786 5.065200 20 C 5.095983 4.063945 1.349293 3.786200 4.021402 21 C 2.868054 4.865953 3.262778 2.399272 3.203500 22 C 1.743664 5.003511 4.684478 2.898243 3.849468 23 C 1.713995 5.962856 7.067601 4.494021 5.398832 24 C 2.543326 6.132986 6.678347 4.928692 5.885635 25 C 3.989335 7.157511 7.739630 6.384866 7.345252 26 C 4.701210 7.992271 9.068509 7.349978 8.294777 27 C 6.077617 9.085656 10.119893 8.684348 9.636420 28 C 6.764862 9.421969 10.018485 9.154037 10.116563 29 C 6.303063 8.735599 8.842088 8.410839 9.366018 30 C 4.986522 7.592631 7.623048 7.025030 7.979305 31 C 8.198426 10.685956 11.282806 10.584799 11.547624 32 H 7.361260 6.702888 5.274301 4.631968 3.698242 33 H 7.418194 7.313759 2.690141 4.967024 4.657749 34 H 2.936414 2.588767 4.475942 2.434725 2.754413 35 H 6.194985 2.678914 4.498645 6.013082 6.304067 36 H 3.745098 5.612066 3.074472 3.328886 4.064846 37 H 2.443464 6.553580 8.098402 5.259966 6.107175 38 H 4.422869 7.964313 9.393453 7.204408 8.114973 39 H 6.775225 9.823949 11.130222 9.478393 10.416753 40 H 7.130894 9.243851 8.997326 9.030886 9.970244 41 H 4.923902 7.213824 6.708919 6.577540 7.506564 42 H 5.270360 6.515866 2.260064 3.356430 3.554590 43 H 4.715482 6.955901 3.797534 2.586108 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181320 6.613584 6.142173 0.000000 10 N 15.677861 14.227938 13.666032 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810735 15.411373 12 C 1.322316 2.198671 1.340903 7.190168 14.592501 13 C 3.609396 2.432173 1.454960 4.901573 12.346231 14 C 4.488020 2.864537 2.437794 3.775502 11.376213 15 C 4.914460 3.691294 3.263639 3.600259 10.980309 16 C 5.553906 4.179648 4.191779 4.008190 11.117380 17 C 6.119553 5.106808 5.110197 4.809170 11.360766 18 C 6.358561 5.761560 5.465231 5.081986 11.230658 19 C 5.574356 5.236821 4.669609 5.043442 11.456484 20 C 4.685082 4.161011 3.461673 4.531480 11.495207 21 C 5.774453 4.321824 3.753373 2.410111 9.954337 22 C 7.084560 5.388703 5.041621 1.300413 8.874604 23 C 9.194331 7.251622 7.177808 2.308104 7.767833 24 C 9.301108 7.561725 7.250322 1.377926 6.863754 25 C 10.627516 8.973887 8.577432 2.459727 5.388565 26 C 11.808513 10.038849 9.751521 3.744387 4.831427 27 C 13.041860 11.339744 10.985193 4.881884 3.509013 28 C 13.211171 11.681269 11.179218 5.072238 2.595965 29 C 12.177717 10.791414 10.181884 4.223541 3.509220 30 C 10.850316 9.416974 8.840329 2.836811 4.832661 31 C 14.571957 13.089502 12.551240 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563837 16.167737 33 H 2.153213 3.226270 2.128752 7.333255 14.507208 34 H 5.896952 4.200286 4.475871 4.094461 11.194451 35 H 7.396428 6.845322 6.545888 5.496622 10.953406 36 H 6.014784 4.867776 4.026813 2.570902 9.720126 37 H 10.053726 8.028209 8.068578 3.351863 7.735410 38 H 11.853031 9.956608 9.808082 4.102394 5.634195 39 H 13.955067 12.182305 11.894910 5.848328 3.488703 40 H 12.495282 11.265394 10.552933 4.856231 3.489182 41 H 10.070044 8.785544 8.104060 2.460016 5.650614 42 H 3.932109 3.305350 2.070268 4.945769 12.128550 43 H 4.146495 2.796499 2.086465 5.128374 12.452073 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058407 3.622716 1.516490 0.000000 15 C 4.628727 4.122175 2.682954 1.561345 0.000000 16 C 5.024251 5.056562 3.890640 2.586334 1.481299 17 C 5.714625 5.736369 4.980071 3.819939 2.453980 18 C 6.258407 5.850932 5.294318 4.365694 2.817815 19 C 5.703042 4.905136 4.481225 3.868195 2.423772 20 C 4.781415 3.851016 3.153333 2.666162 1.471652 21 C 5.471216 4.789084 2.596783 1.469617 1.577444 22 C 6.610302 6.175265 3.881242 2.615900 2.671952 23 C 8.507056 8.406085 6.082307 4.783851 4.869792 24 C 8.797190 8.378068 6.037301 4.829519 4.722860 25 C 10.196047 9.647578 7.316271 6.184646 5.963941 26 C 11.282391 10.877389 8.511700 7.334574 7.169009 27 C 12.574006 12.067738 9.713645 8.584938 8.349689 28 C 12.880829 12.162910 9.875578 8.845531 8.506697 29 C 11.952323 11.086733 8.876133 7.929053 7.529489 30 C 10.587413 9.782270 7.545827 6.557551 6.198261 31 C 14.279622 13.501051 11.237135 10.243268 9.869090 32 H 1.080357 3.137543 4.463960 4.873694 5.390949 33 H 3.152845 1.080373 2.872351 4.071634 4.444624 34 H 5.138263 5.499727 4.171006 2.766481 2.224052 35 H 7.320324 6.898283 6.326541 5.359592 3.801150 36 H 5.938976 4.878417 2.758573 2.181300 2.210551 37 H 9.279485 9.328294 7.022082 5.721891 5.844136 38 H 11.212668 10.999966 8.625065 7.392721 7.329276 39 H 13.427765 13.012470 10.638088 9.481864 9.281463 40 H 12.381042 11.361389 9.251330 8.409311 7.941568 41 H 9.910326 8.963279 6.817137 5.928367 5.508974 42 H 4.145182 2.665528 1.087004 2.177682 2.912731 43 H 3.901891 3.166362 1.093298 2.117241 3.553358 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759551 2.369696 1.346298 0.000000 20 C 2.442330 2.733513 2.358155 1.332937 0.000000 21 C 2.635652 3.735529 4.064900 3.639388 2.650409 22 C 3.088598 4.139912 4.662514 4.592840 3.875154 23 C 4.715954 5.577393 6.323476 6.625945 6.135021 24 C 4.820077 5.568032 6.007089 6.186766 5.769622 25 C 6.076272 6.649504 6.900608 7.103961 6.835690 26 C 7.117836 7.662466 8.026864 8.355841 8.122739 27 C 8.330973 8.774363 9.005043 9.331513 9.188244 28 C 8.636391 8.996449 9.002740 9.223583 9.150628 29 C 7.811394 8.161255 8.023387 8.114902 8.038945 30 C 6.503803 6.954302 6.912292 6.977312 6.801542 31 C 10.003408 10.292257 10.215339 10.439679 10.434623 32 H 5.542392 6.151511 6.821100 6.423063 5.614842 33 H 5.553275 6.154414 6.026906 4.910628 3.901612 34 H 1.082997 2.110183 3.400529 3.842308 3.432881 35 H 3.304312 2.190015 1.088609 2.162513 3.331278 36 H 3.477800 4.391675 4.383866 3.707700 2.727291 37 H 5.540307 6.346015 7.181633 7.589409 7.141485 38 H 7.142827 7.748169 8.297257 8.704336 8.420681 39 H 9.176910 9.611842 9.914167 10.307562 10.173929 40 H 8.327775 8.601428 8.286575 8.284605 8.272068 41 H 5.986728 6.428236 6.241187 6.155493 5.961918 42 H 4.316293 5.255770 5.275253 4.260721 2.959172 43 H 4.669950 5.863866 6.283111 5.524522 4.197283 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296562 7.324853 9.051774 9.462711 10.891175 33 H 5.004221 6.456251 8.791094 8.601120 9.774757 34 H 2.957810 3.053313 4.256117 4.662608 6.006923 35 H 4.884503 5.289985 6.705957 6.302861 7.011532 36 H 1.085515 2.132785 4.487765 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751386 4.143462 6.476922 6.202064 7.348237 43 H 3.088166 4.117974 6.093897 6.143283 7.421945 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912170 13.231748 13.614588 12.742883 11.368154 33 H 11.064287 12.184787 12.158871 11.007400 9.758412 34 H 6.903675 8.188288 8.664688 7.980574 6.655803 35 H 8.074040 8.937134 8.865954 7.918032 6.934088 36 H 6.279601 7.341876 7.314917 6.218862 4.926315 37 H 2.908177 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626678 9.738890 9.746276 8.644146 7.374200 43 H 8.543078 9.754991 9.981907 9.051227 7.732897 31 32 33 34 35 31 C 0.000000 32 H 15.026984 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061755 5.527265 6.130937 0.000000 35 H 9.992790 7.849775 7.017677 4.186073 0.000000 36 H 8.633564 6.862114 4.857732 3.968882 5.133691 37 H 6.629227 9.746045 9.767417 4.952515 7.506866 38 H 4.585855 11.765852 11.286059 6.767826 8.398916 39 H 2.674226 14.043834 13.169397 8.954157 9.822049 40 H 2.674246 13.218583 11.182813 8.615285 8.125931 41 H 4.599750 10.742185 8.866484 6.285963 6.313627 42 H 11.053982 5.194375 2.568138 4.800210 6.249688 43 H 11.343236 4.809703 3.514604 4.755538 7.300723 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639134 2.235953 0.000000 39 H 8.346265 4.693897 2.458676 0.000000 40 H 6.532991 6.343168 4.959135 4.302033 0.000000 41 H 4.108970 4.797102 4.296791 4.958086 2.482185 42 H 2.485607 7.481134 8.871680 10.715913 8.898197 43 H 3.242762 6.967333 8.596883 10.638601 9.472869 41 42 43 41 H 0.000000 42 H 6.538579 0.000000 43 H 7.079557 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276398 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660610259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000003 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2438 1726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2745 1233. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000397 -0.000000032 -0.000001132 2 9 0.000000165 0.000002021 -0.000000093 3 9 0.000000566 0.000001096 0.000001120 4 8 -0.000000261 0.000000775 -0.000000858 5 1 -0.000000226 0.000001165 -0.000000986 6 7 0.000000285 0.000002154 0.000000126 7 7 -0.000000041 0.000001705 -0.000000542 8 7 0.000000148 0.000001237 -0.000000062 9 7 -0.000000096 -0.000000719 -0.000000086 10 7 -0.000000192 -0.000003578 0.000000712 11 6 0.000000142 0.000002386 -0.000000572 12 6 0.000000432 0.000001608 0.000000448 13 6 0.000000026 0.000000653 0.000000038 14 6 0.000000041 0.000000645 -0.000000243 15 6 0.000000125 0.000000962 0.000000251 16 6 0.000000165 0.000001255 -0.000000084 17 6 0.000000450 0.000001776 0.000000238 18 6 0.000000600 0.000001596 0.000000855 19 6 0.000000648 0.000001239 0.000001208 20 6 0.000000496 0.000001206 0.000000813 21 6 0.000000011 0.000000109 0.000000105 22 6 -0.000000177 -0.000000273 -0.000000316 23 6 -0.000000535 -0.000000744 -0.000001013 24 6 -0.000000300 -0.000001008 -0.000000478 25 6 -0.000000283 -0.000001541 -0.000000197 26 6 -0.000000529 -0.000001875 -0.000000539 27 6 -0.000000441 -0.000002277 -0.000000381 28 6 -0.000000253 -0.000002576 0.000000324 29 6 -0.000000098 -0.000002365 0.000000783 30 6 -0.000000046 -0.000001733 0.000000451 31 6 -0.000000162 -0.000003169 0.000000366 32 1 0.000000041 0.000002703 -0.000000777 33 1 0.000000515 0.000001406 0.000000816 34 1 -0.000000099 0.000001304 -0.000000630 35 1 0.000000680 0.000001656 0.000001177 36 1 0.000000163 -0.000000203 0.000000452 37 1 -0.000000696 -0.000000852 -0.000001469 38 1 -0.000000679 -0.000001706 -0.000001127 39 1 -0.000000630 -0.000002615 -0.000000714 40 1 0.000000162 -0.000002482 0.000001170 41 1 0.000000119 -0.000001541 0.000000749 42 1 0.000000246 0.000000374 0.000000445 43 1 -0.000000082 0.000000258 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 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= -4.23D-11 DEPred=-8.44D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00008 0.00174 0.00265 0.00297 0.00664 Eigenvalues --- 0.01044 0.01215 0.01534 0.01581 0.01704 Eigenvalues --- 0.01816 0.01910 0.01945 0.01996 0.02063 Eigenvalues --- 0.02096 0.02124 0.02146 0.02168 0.02186 Eigenvalues --- 0.02193 0.02207 0.02225 0.02329 0.02403 Eigenvalues --- 0.02452 0.02517 0.02570 0.02683 0.02838 Eigenvalues --- 0.03235 0.03432 0.04287 0.05351 0.05436 Eigenvalues --- 0.05737 0.05891 0.06656 0.06732 0.07417 Eigenvalues --- 0.07695 0.08245 0.09126 0.09920 0.12225 Eigenvalues --- 0.13250 0.14397 0.15378 0.15654 0.15836 Eigenvalues --- 0.15996 0.16005 0.16023 0.16080 0.16204 Eigenvalues --- 0.16833 0.17268 0.17968 0.19261 0.20409 Eigenvalues --- 0.21824 0.22231 0.22761 0.22859 0.23574 Eigenvalues --- 0.23879 0.24105 0.24503 0.24941 0.24952 Eigenvalues --- 0.25222 0.25881 0.27011 0.28362 0.28573 Eigenvalues --- 0.29866 0.30109 0.31195 0.32348 0.32470 Eigenvalues --- 0.32973 0.33640 0.34411 0.34601 0.35008 Eigenvalues --- 0.35051 0.35266 0.35313 0.35405 0.35422 Eigenvalues --- 0.35456 0.35577 0.35680 0.35964 0.36069 Eigenvalues --- 0.36198 0.37532 0.38690 0.40014 0.42320 Eigenvalues --- 0.42600 0.43429 0.45840 0.46130 0.46175 Eigenvalues --- 0.46814 0.47873 0.48535 0.49167 0.49565 Eigenvalues --- 0.51245 0.51889 0.52465 0.53160 0.54347 Eigenvalues --- 0.55595 0.56930 0.57745 0.58769 0.61280 Eigenvalues --- 0.64777 0.68542 1.29790 Eigenvalue 1 is 7.54D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50750 0.50460 0.47867 0.47577 0.06028 D83 D92 D4 D99 D75 1 0.05967 0.05739 -0.04980 -0.04414 0.03899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.91352836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34603 0.65397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95051 -0.00000 -0.00000 0.00001 0.00001 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00001 -0.00000 1.97956 A22 2.00554 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00001 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00001 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00001 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 -0.00000 0.00001 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01818 -0.00000 -0.00000 0.00001 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00001 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12857 A43 2.08575 -0.00000 -0.00000 0.00001 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20885 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00001 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89810 0.00000 0.00001 -0.00003 -0.00002 -0.89812 D6 1.64379 -0.00000 0.00002 -0.00004 -0.00002 1.64378 D7 2.86328 0.00000 0.00002 -0.00004 -0.00002 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00001 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 -0.00000 0.00001 0.00000 0.00038 D20 -0.82767 0.00000 -0.00002 0.00004 0.00002 -0.82765 D21 -2.98108 0.00000 -0.00002 0.00004 0.00002 -2.98107 D22 1.22518 0.00000 -0.00002 0.00003 0.00002 1.22519 D23 2.30567 0.00000 -0.00001 0.00003 0.00002 2.30569 D24 0.15226 0.00000 -0.00001 0.00003 0.00001 0.15227 D25 -1.92467 0.00000 -0.00001 0.00003 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00001 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13971 D30 1.20836 0.00000 -0.00001 0.00002 0.00001 1.20838 D31 -1.29081 0.00000 -0.00001 0.00003 0.00002 -1.29080 D32 -2.59490 0.00000 -0.00001 0.00003 0.00001 -2.59489 D33 -2.96570 0.00000 -0.00001 0.00002 0.00001 -2.96569 D34 0.81831 0.00000 -0.00001 0.00003 0.00002 0.81832 D35 -0.48578 0.00000 -0.00001 0.00003 0.00002 -0.48577 D36 -0.86351 0.00000 -0.00001 0.00002 0.00001 -0.86350 D37 2.92050 0.00000 -0.00001 0.00003 0.00002 2.92052 D38 1.61641 0.00000 -0.00001 0.00003 0.00002 1.61642 D39 -0.03984 -0.00000 0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00001 0.00000 -2.55995 D41 2.45053 -0.00000 0.00001 -0.00002 -0.00001 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86870 0.00000 -0.00002 0.00005 0.00003 -2.86868 D48 0.28795 0.00000 -0.00002 0.00004 0.00002 0.28797 D49 -0.27984 0.00000 -0.00001 0.00003 0.00001 -0.27982 D50 2.87681 -0.00000 -0.00001 0.00002 0.00001 2.87682 D51 2.30126 0.00000 -0.00002 0.00005 0.00003 2.30129 D52 -0.82528 0.00000 -0.00002 0.00004 0.00003 -0.82525 D53 0.05980 -0.00000 0.00003 -0.00006 -0.00003 0.05977 D54 3.06514 -0.00000 0.00002 -0.00005 -0.00003 3.06511 D55 -2.48634 -0.00000 0.00002 -0.00004 -0.00002 -2.48636 D56 0.51899 -0.00000 0.00001 -0.00003 -0.00002 0.51898 D57 1.22672 -0.00000 0.00003 -0.00006 -0.00004 1.22668 D58 -2.05113 -0.00000 0.00002 -0.00005 -0.00003 -2.05116 D59 -0.20717 -0.00000 0.00001 -0.00002 -0.00001 -0.20718 D60 -2.55907 -0.00000 0.00001 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00001 0.00001 2.32200 D62 -0.02990 -0.00000 -0.00001 0.00001 0.00001 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00000 3.13371 D64 -0.21028 -0.00000 0.00000 -0.00001 -0.00001 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00001 -0.00000 -2.83433 D68 0.50655 0.00000 0.00000 -0.00001 -0.00000 0.50654 D69 0.50555 -0.00000 0.00000 -0.00001 -0.00000 0.50554 D70 -2.43676 0.00000 0.00000 -0.00001 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00001 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00001 0.00000 2.65755 D73 2.74809 -0.00000 -0.00001 0.00002 0.00001 2.74810 D74 -0.25174 0.00000 -0.00001 0.00001 0.00001 -0.25173 D75 -0.11254 0.00000 -0.00001 0.00002 0.00001 -0.11253 D76 3.01608 0.00000 -0.00001 0.00001 0.00000 3.01608 D77 1.20738 -0.00000 -0.00001 0.00002 0.00001 1.20739 D78 -1.94719 -0.00000 -0.00001 0.00002 0.00001 -1.94718 D79 -2.72966 -0.00000 -0.00001 0.00002 0.00001 -2.72966 D80 0.39896 -0.00000 -0.00001 0.00001 0.00001 0.39896 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00001 0.00001 0.00000 -0.00083 D85 -3.11816 -0.00000 -0.00004 -0.00000 -0.00004 -3.11819 D86 0.02443 -0.00000 -0.00003 -0.00001 -0.00004 0.02439 D87 0.02601 -0.00000 -0.00003 -0.00001 -0.00004 0.02597 D88 -3.11458 -0.00000 -0.00003 -0.00001 -0.00005 -3.11463 D89 -3.13902 0.00000 0.00000 -0.00001 -0.00001 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.539786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297849 7.303303 2 9 0 -1.115653 7.886283 3.839823 3 9 0 3.871842 9.625137 3.880092 4 8 0 3.127819 5.625985 4.908679 5 1 0 3.270952 5.387740 3.971069 6 7 0 5.252032 7.466627 0.949491 7 7 0 4.356824 6.059003 2.460684 8 7 0 4.951658 7.099799 3.082313 9 7 0 2.052668 7.546150 8.478878 10 7 0 -0.381732 9.414905 15.449832 11 6 0 4.559854 6.325050 1.182964 12 6 0 5.477012 7.928147 2.168057 13 6 0 4.940471 7.187629 4.534576 14 6 0 3.542871 6.931905 5.064729 15 6 0 2.414129 8.001707 4.925900 16 6 0 1.062393 7.494015 4.595291 17 6 0 0.109783 8.335844 4.151071 18 6 0 0.327102 9.769090 4.247105 19 6 0 1.611727 10.168289 4.193263 20 6 0 2.643277 9.340753 4.360033 21 6 0 3.073864 7.582670 6.296114 22 6 0 2.299745 6.919818 7.366342 23 6 0 1.022805 5.519429 8.877786 24 6 0 1.327064 6.766045 9.352728 25 6 0 0.954269 7.320385 10.668126 26 6 0 0.240984 6.558377 11.603384 27 6 0 -0.105551 7.092123 12.834190 28 6 0 0.262381 8.406720 13.145984 29 6 0 0.975735 9.178363 12.222456 30 6 0 1.316733 8.633826 10.993406 31 6 0 -0.094504 8.965113 14.422082 32 1 0 4.195765 5.673654 0.401752 33 1 0 5.998560 8.836195 2.433845 34 1 0 0.841151 6.442051 4.726848 35 1 0 -0.509984 10.399735 4.541457 36 1 0 3.695243 8.382485 6.686662 37 1 0 0.469852 4.725175 9.357387 38 1 0 -0.047737 5.538388 11.374882 39 1 0 -0.657329 6.498931 13.554525 40 1 0 1.257606 10.195548 12.470309 41 1 0 1.868613 9.222105 10.270237 42 1 0 5.320255 8.165802 4.818338 43 1 0 5.591575 6.411155 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826299 4.925287 4.195806 0.000000 5 H 3.701052 5.049975 4.280757 0.977937 0.000000 6 N 7.612923 7.005536 3.892622 4.855452 4.168499 7 N 5.593540 5.932030 3.868752 2.773200 1.977618 8 N 5.646228 6.164790 2.860033 2.972227 2.558477 9 N 2.566860 5.628035 5.364738 4.193960 5.144248 10 N 9.353956 11.733186 12.328666 11.738346 12.701266 11 C 6.848811 6.458152 4.317226 4.052207 3.211441 12 C 6.916421 6.801455 2.896102 4.281317 3.817227 13 C 4.688259 6.135751 2.740759 2.421652 2.518816 14 C 3.348993 4.910507 2.960589 1.379148 1.911669 15 C 3.677945 3.694895 2.419539 2.480666 2.911815 16 C 3.537944 2.338481 3.598083 2.802451 3.115089 17 C 4.645220 1.341892 3.986075 4.126239 4.326281 18 C 5.578227 2.406737 3.566596 5.044503 5.285705 19 C 5.778940 3.573664 2.345466 4.841785 5.065180 20 C 5.095989 4.063946 1.349293 3.786198 4.021391 21 C 2.868055 4.865963 3.262760 2.399272 3.203497 22 C 1.743664 5.003532 4.684462 2.898244 3.849465 23 C 1.713995 5.962891 7.067588 4.494023 5.398831 24 C 2.543326 6.133019 6.678328 4.928694 5.885633 25 C 3.989336 7.157551 7.739608 6.384867 7.345250 26 C 4.701212 7.992289 9.068484 7.349983 8.294777 27 C 6.077619 9.085683 10.119866 8.684351 9.636421 28 C 6.764863 9.422021 10.018459 9.154038 10.116561 29 C 6.303064 8.735669 8.842064 8.410838 9.366015 30 C 4.986522 7.592698 7.623026 7.025029 7.979301 31 C 8.198428 10.686011 11.282779 10.584800 11.547622 32 H 7.361263 6.702777 5.274277 4.631974 3.698250 33 H 7.418201 7.313763 2.690164 4.967033 4.657762 34 H 2.936417 2.588765 4.475949 2.434723 2.754398 35 H 6.195025 2.678912 4.498645 6.013082 6.304040 36 H 3.745097 5.612079 3.074445 3.328887 4.064845 37 H 2.443464 6.553621 8.098391 5.259966 6.107174 38 H 4.422872 7.964306 9.393429 7.204415 8.114976 39 H 6.775227 9.823963 11.130194 9.478398 10.416754 40 H 7.130894 9.243937 8.997302 9.030883 9.970239 41 H 4.923902 7.213909 6.708898 6.577536 7.506559 42 H 5.270356 6.515868 2.260059 3.356428 3.554593 43 H 4.715478 6.955885 3.797526 2.586098 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142172 0.000000 10 N 15.677850 14.227929 13.666027 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190167 14.592494 13 C 3.609397 2.432174 1.454960 4.901577 12.346231 14 C 4.488021 2.864529 2.437794 3.775502 11.376211 15 C 4.914451 3.691267 3.263633 3.600255 10.980306 16 C 5.553889 4.179603 4.191765 4.008192 11.117391 17 C 6.119507 5.106738 5.110167 4.809192 11.360808 18 C 6.358500 5.761485 5.465196 5.082021 11.230716 19 C 5.574303 5.236757 4.669580 5.043464 11.456518 20 C 4.685055 4.160968 3.461657 4.531479 11.495209 21 C 5.774448 4.321813 3.753371 2.410111 9.954335 22 C 7.084559 5.388697 5.041621 1.300413 8.874604 23 C 9.194335 7.251621 7.177810 2.308104 7.767834 24 C 9.301107 7.561721 7.250323 1.377926 6.863754 25 C 10.627512 8.973882 8.577432 2.459727 5.388565 26 C 11.808512 10.038849 9.751526 3.744388 4.831427 27 C 13.041856 11.339742 10.985196 4.881884 3.509013 28 C 13.211163 11.681262 11.179215 5.072237 2.595965 29 C 12.177705 10.791402 10.181877 4.223540 3.509220 30 C 10.850306 9.416963 8.840323 2.836810 4.832661 31 C 14.571946 13.089494 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167720 33 H 2.153213 3.226270 2.128752 7.333260 14.507203 34 H 5.896952 4.200259 4.475868 4.094451 11.194449 35 H 7.396361 6.845246 6.545854 5.496673 10.953492 36 H 6.014775 4.867766 4.026810 2.570903 9.720122 37 H 10.053732 8.028210 8.068580 3.351863 7.735415 38 H 11.853034 9.956612 9.808091 4.102396 5.634195 39 H 13.955066 12.182306 11.894915 5.848329 3.488703 40 H 12.495267 11.265379 10.552922 4.856229 3.489182 41 H 10.070031 8.785529 8.104048 2.460014 5.650614 42 H 3.932108 3.305349 2.070268 4.945771 12.128545 43 H 4.146496 2.796509 2.086466 5.128386 12.452081 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628702 4.122179 2.682957 1.561348 0.000000 16 C 5.024211 5.056560 3.890636 2.586332 1.481298 17 C 5.714550 5.736349 4.980062 3.819936 2.453980 18 C 6.258320 5.850904 5.294313 4.365695 2.817816 19 C 5.702968 4.905112 4.481223 3.868197 2.423775 20 C 4.781370 3.851009 3.153332 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577443 22 C 6.610296 6.175267 3.881244 2.615900 2.671951 23 C 8.507058 8.406090 6.082308 4.783851 4.869794 24 C 8.797185 8.378070 6.037304 4.829519 4.722857 25 C 10.196040 9.647577 7.316274 6.184645 5.963937 26 C 11.282387 10.877392 8.511709 7.334576 7.169000 27 C 12.574000 12.067739 9.713652 8.584939 8.349682 28 C 12.880819 12.162906 9.875579 8.845529 8.506694 29 C 11.952310 11.086725 8.876128 7.929050 7.529491 30 C 10.587401 9.782263 7.545822 6.557548 6.198264 31 C 14.279610 13.501045 11.237135 10.243266 9.869087 32 H 1.080357 3.137542 4.463961 4.873687 5.390916 33 H 3.152844 1.080373 2.872350 4.071642 4.444643 34 H 5.138245 5.499736 4.171004 2.766480 2.224052 35 H 7.320232 6.898253 6.326541 5.359598 3.801154 36 H 5.938964 4.878413 2.758577 2.181299 2.210549 37 H 9.279489 9.328298 7.022081 5.721890 5.844138 38 H 11.212669 10.999974 8.625080 7.392726 7.329263 39 H 13.427761 13.012473 10.638099 9.481867 9.281453 40 H 12.381025 11.361377 9.251321 8.409306 7.941574 41 H 9.910310 8.963268 6.817126 5.928362 5.508983 42 H 4.145181 2.665528 1.087004 2.177683 2.912742 43 H 3.901898 3.166358 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064919 3.639402 2.650409 22 C 3.088602 4.139931 4.662543 4.592860 3.875156 23 C 4.715964 5.577423 6.323514 6.625970 6.135026 24 C 4.820083 5.568059 6.007128 6.186791 5.769623 25 C 6.076278 6.649535 6.900652 7.103988 6.835691 26 C 7.117830 7.662479 8.026888 8.355854 8.122732 27 C 8.330970 8.774381 9.005074 9.331530 9.188238 28 C 8.636400 8.996487 9.002793 9.223615 9.150630 29 C 7.811414 8.161310 8.023460 8.114948 8.038953 30 C 6.503824 6.954356 6.912363 6.977359 6.801551 31 C 10.003418 10.292298 10.215395 10.439712 10.434625 32 H 5.542338 6.151415 6.820989 6.422971 5.614787 33 H 5.553291 6.154421 6.026909 4.910634 3.901628 34 H 1.082997 2.110183 3.400527 3.842310 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391687 4.383889 3.707718 2.727290 37 H 5.540320 6.346047 7.181674 7.589436 7.141491 38 H 7.142809 7.748162 8.297261 8.704335 8.420667 39 H 9.176901 9.611850 9.914187 10.307571 10.173920 40 H 8.327803 8.601495 8.286663 8.284663 8.272082 41 H 5.986760 6.428307 6.241279 6.155555 5.961937 42 H 4.316299 5.255776 5.275265 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404508 3.778794 2.422221 28 C 7.450115 6.306028 5.208859 4.267804 2.792600 29 C 6.486133 5.516872 4.957503 3.765375 2.422496 30 C 5.124157 4.130342 3.776468 2.486068 1.400826 31 C 8.830689 7.726522 6.622714 5.705708 4.230514 32 H 6.296548 7.324844 9.051774 9.462703 10.891164 33 H 5.004227 6.456257 8.791100 8.601124 9.774760 34 H 2.957805 3.053307 4.256115 4.662601 6.006916 35 H 4.884531 5.290026 6.706011 6.302919 7.011598 36 H 1.085515 2.132786 4.487765 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213591 2.947509 38 H 6.302172 4.846381 2.716967 2.736115 2.163107 39 H 8.232911 6.871320 5.064994 4.654488 3.406367 40 H 6.945978 6.153612 5.901479 4.635259 3.406823 41 H 4.464754 3.730818 4.045259 2.677187 2.147296 42 H 2.751388 4.143463 6.476919 6.202064 7.348237 43 H 3.088173 4.117980 6.093899 6.143292 7.421956 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231738 13.614574 12.742867 11.368139 33 H 11.064293 12.184791 12.158870 11.007396 9.758408 34 H 6.903657 8.188274 8.664684 7.980580 6.655809 35 H 8.074082 8.937186 8.866033 7.918135 6.934189 36 H 6.279605 7.341877 7.314914 6.218856 4.926309 37 H 2.908180 4.245196 5.286803 5.319344 4.321032 38 H 1.084412 2.132373 3.385307 3.874957 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083337 42 H 8.626684 9.738893 9.746272 8.644137 7.374191 43 H 8.543098 9.755010 9.981917 9.051228 7.732897 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448416 4.169070 0.000000 34 H 10.061752 5.527235 6.130958 0.000000 35 H 9.992874 7.849655 7.017679 4.186072 0.000000 36 H 8.633561 6.862098 4.857733 3.968878 5.133725 37 H 6.629232 9.746048 9.767422 4.952517 7.506923 38 H 4.585855 11.765849 11.286070 6.767797 8.398932 39 H 2.674226 14.043826 13.169403 8.954136 9.822087 40 H 2.674246 13.218563 11.182804 8.615298 8.126055 41 H 4.599750 10.742167 8.866477 6.285979 6.313751 42 H 11.053978 5.194373 2.568138 4.800214 6.249705 43 H 11.343245 4.809712 3.514595 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639141 2.235956 0.000000 39 H 8.346269 4.693902 2.458676 0.000000 40 H 6.532982 6.343172 4.959135 4.302032 0.000000 41 H 4.108959 4.797104 4.296791 4.958086 2.482185 42 H 2.485609 7.481129 8.871692 10.715920 8.898183 43 H 3.242775 6.967331 8.596912 10.638626 9.472864 41 42 43 41 H 0.000000 42 H 6.538563 0.000000 43 H 7.079547 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663460114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000051 -0.000031 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2429 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000501 -0.000000042 -0.000001067 2 9 0.000000255 0.000002114 0.000000026 3 9 0.000000655 0.000001154 0.000001061 4 8 -0.000000397 0.000001059 -0.000000730 5 1 -0.000000183 0.000001153 -0.000001088 6 7 0.000000368 0.000002177 0.000000400 7 7 -0.000000079 0.000001580 -0.000000591 8 7 0.000000123 0.000001421 -0.000000203 9 7 -0.000000076 -0.000000719 -0.000000052 10 7 -0.000000204 -0.000003609 0.000000674 11 6 -0.000000076 0.000002144 -0.000000427 12 6 0.000000498 0.000001804 0.000000393 13 6 0.000000174 0.000000639 0.000000012 14 6 -0.000000164 0.000000377 -0.000000323 15 6 0.000000457 0.000000966 0.000000033 16 6 0.000000087 0.000001316 -0.000000082 17 6 0.000000396 0.000001649 0.000000028 18 6 0.000000564 0.000001490 0.000001014 19 6 0.000000670 0.000001515 0.000001197 20 6 0.000000296 0.000000956 0.000000882 21 6 -0.000000188 0.000000032 0.000000203 22 6 0.000000076 -0.000000084 -0.000000286 23 6 -0.000000590 -0.000000737 -0.000001141 24 6 -0.000000230 -0.000001034 -0.000000429 25 6 -0.000000287 -0.000001616 -0.000000236 26 6 -0.000000458 -0.000001876 -0.000000535 27 6 -0.000000420 -0.000002443 -0.000000443 28 6 -0.000000271 -0.000002601 0.000000282 29 6 -0.000000029 -0.000002331 0.000000605 30 6 -0.000000087 -0.000001676 0.000000459 31 6 -0.000000175 -0.000003045 0.000000529 32 1 0.000000098 0.000002656 -0.000000786 33 1 0.000000508 0.000001445 0.000000842 34 1 -0.000000053 0.000001244 -0.000000634 35 1 0.000000678 0.000001678 0.000001177 36 1 0.000000166 -0.000000213 0.000000456 37 1 -0.000000705 -0.000000795 -0.000001379 38 1 -0.000000692 -0.000001768 -0.000001135 39 1 -0.000000644 -0.000002645 -0.000000731 40 1 0.000000156 -0.000002434 0.000001162 41 1 0.000000100 -0.000001547 0.000000773 42 1 0.000000222 0.000000360 0.000000463 43 1 -0.000000038 0.000000284 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000071 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 52 147 DE= -2.96D-11 DEPred=-1.54D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.70492758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54952 0.45048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89812 0.00000 0.00001 0.00000 0.00001 -0.89811 D6 1.64378 0.00000 0.00001 0.00000 0.00001 1.64378 D7 2.86326 0.00000 0.00001 0.00000 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00000 -0.00001 -0.82766 D21 -2.98107 -0.00000 -0.00001 0.00000 -0.00001 -2.98107 D22 1.22519 -0.00000 -0.00001 0.00000 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00001 0.00000 -0.00000 2.30568 D24 0.15227 0.00000 -0.00001 0.00000 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00001 0.00000 -0.00000 -1.92466 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00001 0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00001 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00000 -0.00001 -2.96569 D34 0.81832 -0.00000 -0.00001 0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86350 0.00000 -0.00001 0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00001 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00001 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00001 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00000 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00001 0.00000 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00001 0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 0.00000 -0.00001 2.30128 D52 -0.82525 0.00000 -0.00001 0.00000 -0.00001 -0.82526 D53 0.05977 -0.00000 0.00001 -0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00001 -0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00001 -0.00000 0.00001 0.51898 D57 1.22668 0.00000 0.00002 -0.00001 0.00001 1.22669 D58 -2.05116 0.00000 0.00001 -0.00000 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43676 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00001 0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 -0.00000 -0.00000 -0.00001 -0.11254 D76 3.01608 0.00000 -0.00000 -0.00000 -0.00000 3.01608 D77 1.20739 -0.00000 -0.00000 -0.00000 -0.00001 1.20738 D78 -1.94718 -0.00000 -0.00000 -0.00000 -0.00001 -1.94718 D79 -2.72966 0.00000 -0.00000 -0.00000 -0.00001 -2.72966 D80 0.39896 0.00000 -0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11819 0.00000 0.00002 -0.00000 0.00002 -3.11818 D86 0.02439 0.00000 0.00002 0.00000 0.00002 0.02441 D87 0.02597 0.00000 0.00002 0.00000 0.00002 0.02599 D88 -3.11463 0.00000 0.00002 0.00000 0.00002 -3.11460 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 0.00000 -0.00000 0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000013 0.000004 NO Predicted change in Energy=-9.433868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662862 5.297856 7.303296 2 9 0 -1.115657 7.886299 3.839837 3 9 0 3.871842 9.625139 3.880082 4 8 0 3.127814 5.625988 4.908677 5 1 0 3.270955 5.387739 3.971068 6 7 0 5.252034 7.466612 0.949490 7 7 0 4.356834 6.058989 2.460688 8 7 0 4.951659 7.099794 3.082312 9 7 0 2.052673 7.546150 8.478878 10 7 0 -0.381741 9.414901 15.449829 11 6 0 4.559865 6.325031 1.182966 12 6 0 5.477009 7.928141 2.168053 13 6 0 4.940470 7.187630 4.534575 14 6 0 3.542870 6.931907 5.064726 15 6 0 2.414131 8.001710 4.925896 16 6 0 1.062392 7.494022 4.595290 17 6 0 0.109782 8.335856 4.151079 18 6 0 0.327105 9.769101 4.247122 19 6 0 1.611730 10.168296 4.193274 20 6 0 2.643279 9.340757 4.360033 21 6 0 3.073864 7.582672 6.296112 22 6 0 2.299744 6.919821 7.366340 23 6 0 1.022798 5.519434 8.877780 24 6 0 1.327066 6.766046 9.352727 25 6 0 0.954272 7.320384 10.668125 26 6 0 0.241001 6.558369 11.603389 27 6 0 -0.105537 7.092114 12.834194 28 6 0 0.262379 8.406717 13.145983 29 6 0 0.975721 9.178366 12.222451 30 6 0 1.316721 8.633830 10.993400 31 6 0 -0.094510 8.965110 14.422080 32 1 0 4.195784 5.673627 0.401757 33 1 0 5.998548 8.836195 2.433837 34 1 0 0.841150 6.442058 4.726841 35 1 0 -0.509977 10.399746 4.541484 36 1 0 3.695244 8.382485 6.686660 37 1 0 0.469839 4.725183 9.357380 38 1 0 -0.047707 5.538375 11.374891 39 1 0 -0.657305 6.498917 13.554532 40 1 0 1.257579 10.195556 12.470300 41 1 0 1.868592 9.222114 10.270228 42 1 0 5.320253 8.165803 4.818333 43 1 0 5.591575 6.411157 4.945006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139626 0.000000 3 F 5.943346 5.282076 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701052 5.049989 4.280760 0.977937 0.000000 6 N 7.612918 7.005551 3.892627 4.855448 4.168492 7 N 5.593537 5.932055 3.868763 2.773198 1.977614 8 N 5.646226 6.164800 2.860037 2.972225 2.558473 9 N 2.566860 5.628030 5.364745 4.193959 5.144249 10 N 9.353954 11.733166 12.328675 11.738345 12.701267 11 C 6.848806 6.458179 4.317236 4.052203 3.211436 12 C 6.916418 6.801460 2.896102 4.281313 3.817221 13 C 4.688259 6.135754 2.740763 2.421653 2.518815 14 C 3.348992 4.910508 2.960592 1.379148 1.911669 15 C 3.677942 3.694895 2.419540 2.480664 2.911818 16 C 3.537938 2.338481 3.598081 2.802450 3.115096 17 C 4.645209 1.341892 3.986074 4.126240 4.326293 18 C 5.578214 2.406737 3.566596 5.044503 5.285715 19 C 5.778931 3.573664 2.345466 4.841785 5.065188 20 C 5.095985 4.063946 1.349293 3.786198 4.021395 21 C 2.868054 4.865960 3.262765 2.399271 3.203498 22 C 1.743664 5.003526 4.684467 2.898243 3.849466 23 C 1.713995 5.962879 7.067592 4.494021 5.398831 24 C 2.543326 6.133011 6.678333 4.928692 5.885633 25 C 3.989335 7.157541 7.739615 6.384866 7.345250 26 C 4.701210 7.992288 9.068492 7.349979 8.294776 27 C 6.077617 9.085677 10.119875 8.684348 9.636419 28 C 6.764862 9.422005 10.018467 9.154037 10.116561 29 C 6.303063 8.735646 8.842072 8.410838 9.366016 30 C 4.986522 7.592677 7.623033 7.025029 7.979303 31 C 8.198426 10.685993 11.282788 10.584798 11.547622 32 H 7.361259 6.702814 5.274290 4.631971 3.698246 33 H 7.418197 7.313758 2.690156 4.967030 4.657757 34 H 2.936414 2.588765 4.475947 2.434721 2.754402 35 H 6.195008 2.678913 4.498645 6.013080 6.304049 36 H 3.745098 5.612074 3.074452 3.328886 4.064845 37 H 2.443464 6.553605 8.098394 5.259965 6.107174 38 H 4.422870 7.964314 9.393437 7.204410 8.114973 39 H 6.775225 9.823962 11.130203 9.478394 10.416752 40 H 7.130894 9.243907 8.997309 9.030885 9.970241 41 H 4.923902 7.213881 6.708905 6.577538 7.506562 42 H 5.270358 6.515867 2.260060 3.356429 3.554592 43 H 4.715481 6.955890 3.797529 2.586103 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613578 6.142172 0.000000 10 N 15.677854 14.227931 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411364 12 C 1.322316 2.198671 1.340903 7.190167 14.592498 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488020 2.864530 2.437793 3.775502 11.376212 15 C 4.914452 3.691275 3.263634 3.600259 10.980308 16 C 5.553891 4.179616 4.191767 4.008195 11.117388 17 C 6.119520 5.106760 5.110174 4.809189 11.360796 18 C 6.358519 5.761509 5.465206 5.082012 11.230697 19 C 5.574321 5.236779 4.669590 5.043459 11.456508 20 C 4.685064 4.160983 3.461662 4.531481 11.495209 21 C 5.774449 4.321816 3.753371 2.410111 9.954337 22 C 7.084558 5.388698 5.041620 1.300413 8.874604 23 C 9.194332 7.251619 7.177808 2.308104 7.767833 24 C 9.301106 7.561721 7.250322 1.377926 6.863754 25 C 10.627512 8.973882 8.577431 2.459727 5.388565 26 C 11.808511 10.038846 9.751522 3.744388 4.831427 27 C 13.041856 11.339740 10.985194 4.881884 3.509013 28 C 13.211166 11.681263 11.179216 5.072238 2.595965 29 C 12.177710 10.791406 10.181880 4.223540 3.509220 30 C 10.850310 9.416967 8.840325 2.836811 4.832661 31 C 14.571950 13.089496 12.551238 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563828 16.167725 33 H 2.153213 3.226270 2.128753 7.333258 14.507207 34 H 5.896948 4.200265 4.475866 4.094458 11.194451 35 H 7.396383 6.845271 6.545864 5.496659 10.953464 36 H 6.014777 4.867768 4.026810 2.570903 9.720125 37 H 10.053728 8.028208 8.068578 3.351863 7.735411 38 H 11.853031 9.956607 9.808085 4.102395 5.634195 39 H 13.955065 12.182303 11.894912 5.848328 3.488703 40 H 12.495274 11.265384 10.552927 4.856230 3.489182 41 H 10.070037 8.785535 8.104053 2.460016 5.650614 42 H 3.932108 3.305349 2.070268 4.945769 12.128548 43 H 4.146495 2.796505 2.086466 5.128381 12.452080 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622718 1.516490 0.000000 15 C 4.628710 4.122176 2.682956 1.561347 0.000000 16 C 5.024222 5.056558 3.890636 2.586332 1.481298 17 C 5.714573 5.736353 4.980064 3.819936 2.453980 18 C 6.258348 5.850912 5.294314 4.365694 2.817815 19 C 5.702994 4.905119 4.481224 3.868196 2.423774 20 C 4.781386 3.851011 3.153333 2.666161 1.471652 21 C 5.471208 4.789083 2.596784 1.469617 1.577444 22 C 6.610297 6.175265 3.881243 2.615900 2.671953 23 C 8.507055 8.406087 6.082307 4.783850 4.869793 24 C 8.797185 8.378068 6.037302 4.829519 4.722859 25 C 10.196042 9.647577 7.316272 6.184645 5.963940 26 C 11.282386 10.877390 8.511704 7.334575 7.169005 27 C 12.574000 12.067738 9.713649 8.584938 8.349686 28 C 12.880822 12.162908 9.875579 8.845530 8.506696 29 C 11.952315 11.086729 8.876131 7.929052 7.529492 30 C 10.587405 9.782267 7.545825 6.557550 6.198265 31 C 14.279613 13.501048 11.237136 10.243267 9.869089 32 H 1.080357 3.137543 4.463961 4.873689 5.390927 33 H 3.152845 1.080373 2.872351 4.071639 4.444635 34 H 5.138247 5.499730 4.171004 2.766480 2.224052 35 H 7.320263 6.898261 6.326541 5.359595 3.801152 36 H 5.938967 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328296 7.022082 5.721890 5.844137 38 H 11.212665 10.999969 8.625072 7.392723 7.329269 39 H 13.427760 13.012471 10.638094 9.481865 9.281458 40 H 12.381032 11.361384 9.251326 8.409309 7.941574 41 H 9.910316 8.963274 6.817131 5.928365 5.508982 42 H 4.145181 2.665528 1.087004 2.177682 2.912738 43 H 3.901895 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064912 3.639397 2.650409 22 C 3.088602 4.139926 4.662533 4.592853 3.875156 23 C 4.715961 5.577413 6.323500 6.625961 6.135024 24 C 4.820084 5.568053 6.007117 6.186784 5.769623 25 C 6.076279 6.649529 6.900640 7.103981 6.835692 26 C 7.117836 7.662480 8.026884 8.355853 8.122736 27 C 8.330974 8.774379 9.005067 9.331527 9.188242 28 C 8.636399 8.996477 9.002777 9.223606 9.150630 29 C 7.811409 8.161293 8.023436 8.114933 8.038951 30 C 6.503819 6.954340 6.912340 6.977344 6.801549 31 C 10.003416 10.292286 10.215377 10.439702 10.434625 32 H 5.542355 6.151446 6.821028 6.423005 5.614807 33 H 5.553282 6.154415 6.026906 4.910630 3.901621 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477802 4.391683 4.383881 3.707711 2.727290 37 H 5.540315 6.346035 7.181658 7.589426 7.141488 38 H 7.142819 7.748171 8.297265 8.704339 8.420674 39 H 9.176907 9.611852 9.914184 10.307571 10.173924 40 H 8.327795 8.601474 8.286633 8.284643 8.272078 41 H 5.986751 6.428285 6.241248 6.155534 5.961931 42 H 4.316296 5.255773 5.275260 4.260730 2.959179 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296552 7.324846 9.051772 9.462705 10.891167 33 H 5.004225 6.456255 8.791098 8.601122 9.774759 34 H 2.957807 3.053311 4.256116 4.662607 6.006922 35 H 4.884521 5.290012 6.705991 6.302901 7.011578 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202063 7.348237 43 H 3.088172 4.117978 6.093899 6.143288 7.421952 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231740 13.614578 12.742873 11.368144 33 H 11.064291 12.184790 12.158872 11.007399 9.758411 34 H 6.903667 8.188281 8.664687 7.980580 6.655809 35 H 8.074073 8.937172 8.866008 7.918101 6.934155 36 H 6.279604 7.341878 7.314917 6.218860 4.926313 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626681 9.738892 9.746275 8.644142 7.374196 43 H 8.543090 9.755002 9.981914 9.051230 7.732899 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448418 4.169070 0.000000 34 H 10.061755 5.527242 6.130948 0.000000 35 H 9.992846 7.849696 7.017676 4.186072 0.000000 36 H 8.633563 6.862103 4.857733 3.968879 5.133713 37 H 6.629228 9.746044 9.767420 4.952516 7.506901 38 H 4.585855 11.765847 11.286065 6.767811 8.398933 39 H 2.674226 14.043827 13.169401 8.954146 9.822078 40 H 2.674246 13.218571 11.182810 8.615295 8.126012 41 H 4.599750 10.742174 8.866482 6.285975 6.313708 42 H 11.053981 5.194374 2.568138 4.800212 6.249698 43 H 11.343244 4.809708 3.514599 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532988 6.343169 4.959135 4.302032 0.000000 41 H 4.108965 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481131 8.871686 10.715917 8.898191 43 H 3.242771 6.967333 8.596898 10.638616 9.472869 41 42 43 41 H 0.000000 42 H 6.538571 0.000000 43 H 7.079553 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663863235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000022 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1762 861. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000441 -0.000000116 -0.000001106 2 9 0.000000247 0.000002089 -0.000000104 3 9 0.000000605 0.000001127 0.000001060 4 8 -0.000000201 0.000000683 -0.000000904 5 1 -0.000000255 0.000001216 -0.000000941 6 7 0.000000389 0.000002291 0.000000209 7 7 -0.000000097 0.000001666 -0.000000584 8 7 0.000000243 0.000001375 -0.000000031 9 7 -0.000000138 -0.000000712 -0.000000071 10 7 -0.000000161 -0.000003557 0.000000688 11 6 0.000000130 0.000002282 -0.000000472 12 6 0.000000342 0.000001552 0.000000244 13 6 0.000000135 0.000000578 -0.000000057 14 6 -0.000000053 0.000000560 -0.000000186 15 6 0.000000170 0.000000942 0.000000169 16 6 0.000000109 0.000001309 -0.000000074 17 6 0.000000292 0.000001589 0.000000297 18 6 0.000000613 0.000001673 0.000000897 19 6 0.000000700 0.000001456 0.000001143 20 6 0.000000444 0.000001064 0.000000934 21 6 0.000000068 0.000000138 0.000000050 22 6 -0.000000167 -0.000000248 -0.000000299 23 6 -0.000000479 -0.000000720 -0.000001061 24 6 -0.000000351 -0.000000982 -0.000000415 25 6 -0.000000299 -0.000001547 -0.000000200 26 6 -0.000000500 -0.000001847 -0.000000671 27 6 -0.000000514 -0.000002455 -0.000000388 28 6 -0.000000218 -0.000002639 0.000000207 29 6 0.000000055 -0.000002240 0.000000607 30 6 -0.000000033 -0.000001814 0.000000436 31 6 -0.000000289 -0.000003095 0.000000690 32 1 0.000000007 0.000002721 -0.000000767 33 1 0.000000531 0.000001338 0.000000847 34 1 -0.000000069 0.000001320 -0.000000622 35 1 0.000000645 0.000001624 0.000001126 36 1 0.000000162 -0.000000172 0.000000477 37 1 -0.000000689 -0.000000844 -0.000001461 38 1 -0.000000690 -0.000001676 -0.000001116 39 1 -0.000000648 -0.000002602 -0.000000687 40 1 0.000000165 -0.000002463 0.000001204 41 1 0.000000111 -0.000001548 0.000000771 42 1 0.000000237 0.000000406 0.000000494 43 1 -0.000000109 0.000000278 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000040 Search for a local minimum. Step number 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= -2.14D-11 DEPred=-9.43D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.96501596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28154 0.71846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00001 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00001 0.00000 -0.00001 1.64378 D7 2.86327 -0.00000 -0.00001 0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00001 0.00000 0.00001 -2.98107 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00000 0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00000 0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00000 0.00000 0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 0.00000 -0.00000 -2.39752 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00001 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00001 -0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00001 -0.00000 0.00001 2.30128 D52 -0.82526 0.00000 0.00001 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00001 0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00001 0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00000 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11254 -0.00000 0.00001 -0.00000 0.00000 -0.11254 D76 3.01608 0.00000 0.00000 -0.00000 0.00000 3.01608 D77 1.20738 -0.00000 0.00001 -0.00000 0.00000 1.20738 D78 -1.94718 -0.00000 0.00000 -0.00000 0.00000 -1.94718 D79 -2.72966 -0.00000 0.00000 -0.00000 0.00000 -2.72966 D80 0.39896 -0.00000 0.00000 -0.00000 0.00000 0.39896 D81 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 -0.00000 -0.00001 -0.00000 -0.00001 -3.11819 D86 0.02441 -0.00000 -0.00001 0.00000 -0.00001 0.02440 D87 0.02599 -0.00000 -0.00002 0.00000 -0.00001 0.02598 D88 -3.11460 -0.00000 -0.00002 0.00000 -0.00001 -3.11462 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.262083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662867 5.297854 7.303300 2 9 0 -1.115655 7.886287 3.839829 3 9 0 3.871841 9.625140 3.880088 4 8 0 3.127817 5.625987 4.908679 5 1 0 3.270954 5.387740 3.971070 6 7 0 5.252032 7.466618 0.949490 7 7 0 4.356826 6.058998 2.460688 8 7 0 4.951657 7.099798 3.082313 9 7 0 2.052672 7.546151 8.478879 10 7 0 -0.381739 9.414901 15.449831 11 6 0 4.559857 6.325041 1.182966 12 6 0 5.477011 7.928144 2.168055 13 6 0 4.940471 7.187631 4.534576 14 6 0 3.542871 6.931907 5.064728 15 6 0 2.414130 8.001708 4.925897 16 6 0 1.062394 7.494017 4.595290 17 6 0 0.109783 8.335847 4.151073 18 6 0 0.327102 9.769092 4.247111 19 6 0 1.611727 10.168292 4.193267 20 6 0 2.643277 9.340755 4.360032 21 6 0 3.073864 7.582673 6.296113 22 6 0 2.299746 6.919821 7.366341 23 6 0 1.022803 5.519433 8.877783 24 6 0 1.327067 6.766046 9.352728 25 6 0 0.954272 7.320385 10.668126 26 6 0 0.240989 6.558374 11.603385 27 6 0 -0.105548 7.092120 12.834190 28 6 0 0.262380 8.406718 13.145984 29 6 0 0.975732 9.178363 12.222457 30 6 0 1.316733 8.633826 10.993406 31 6 0 -0.094509 8.965111 14.422082 32 1 0 4.195771 5.673640 0.401756 33 1 0 5.998556 8.836194 2.433839 34 1 0 0.841152 6.442053 4.726845 35 1 0 -0.509983 10.399737 4.541466 36 1 0 3.695243 8.382487 6.686660 37 1 0 0.469847 4.725180 9.357384 38 1 0 -0.047728 5.538385 11.374882 39 1 0 -0.657325 6.498926 13.554524 40 1 0 1.257600 10.195549 12.470310 41 1 0 1.868612 9.222107 10.270238 42 1 0 5.320254 8.165804 4.818335 43 1 0 5.591576 6.411158 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139630 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049980 4.280759 0.977937 0.000000 6 N 7.612919 7.005542 3.892627 4.855450 4.168495 7 N 5.593536 5.932037 3.868756 2.773198 1.977615 8 N 5.646226 6.164793 2.860035 2.972226 2.558475 9 N 2.566860 5.628035 5.364741 4.193959 5.144248 10 N 9.353955 11.733177 12.328670 11.738345 12.701266 11 C 6.848806 6.458161 4.317231 4.052204 3.211437 12 C 6.916419 6.801457 2.896105 4.281315 3.817224 13 C 4.688259 6.135752 2.740761 2.421652 2.518815 14 C 3.348992 4.910507 2.960590 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911816 16 C 3.537940 2.338481 3.598082 2.802449 3.115091 17 C 4.645213 1.341892 3.986075 4.126238 4.326285 18 C 5.578219 2.406737 3.566596 5.044502 5.285708 19 C 5.778934 3.573664 2.345466 4.841785 5.065183 20 C 5.095986 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865961 3.262762 2.399271 3.203498 22 C 1.743664 5.003529 4.684463 2.898243 3.849465 23 C 1.713995 5.962884 7.067589 4.494021 5.398830 24 C 2.543326 6.133016 6.678329 4.928692 5.885633 25 C 3.989335 7.157548 7.739610 6.384866 7.345249 26 C 4.701210 7.992286 9.068487 7.349980 8.294775 27 C 6.077617 9.085678 10.119869 8.684348 9.636419 28 C 6.764862 9.422014 10.018463 9.154036 10.116560 29 C 6.303063 8.735663 8.842068 8.410837 9.366015 30 C 4.986522 7.592694 7.623029 7.025028 7.979302 31 C 8.198426 10.686004 11.282783 10.584798 11.547622 32 H 7.361258 6.702790 5.274284 4.631971 3.698247 33 H 7.418200 7.313763 2.690165 4.967032 4.657760 34 H 2.936414 2.588765 4.475949 2.434720 2.754398 35 H 6.195015 2.678912 4.498645 6.013080 6.304043 36 H 3.745098 5.612076 3.074446 3.328886 4.064844 37 H 2.443464 6.553612 8.098391 5.259965 6.107173 38 H 4.422870 7.964304 9.393430 7.204411 8.114972 39 H 6.775225 9.823958 11.130197 9.478394 10.416751 40 H 7.130894 9.243930 8.997307 9.030884 9.970240 41 H 4.923902 7.213905 6.708903 6.577537 7.506560 42 H 5.270357 6.515867 2.260059 3.356429 3.554592 43 H 4.715480 6.955887 3.797527 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142171 0.000000 10 N 15.677853 14.227928 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592498 13 C 3.609396 2.432173 1.454960 4.901576 12.346232 14 C 4.488020 2.864528 2.437793 3.775502 11.376212 15 C 4.914450 3.691267 3.263632 3.600258 10.980309 16 C 5.553888 4.179604 4.191763 4.008196 11.117391 17 C 6.119511 5.106743 5.110168 4.809193 11.360805 18 C 6.358508 5.761492 5.465199 5.082019 11.230710 19 C 5.574311 5.236764 4.669583 5.043464 11.456516 20 C 4.685060 4.160972 3.461658 4.531480 11.495211 21 C 5.774448 4.321812 3.753370 2.410111 9.954337 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767833 24 C 9.301105 7.561718 7.250321 1.377926 6.863754 25 C 10.627512 8.973880 8.577431 2.459727 5.388565 26 C 11.808511 10.038845 9.751523 3.744388 4.831427 27 C 13.041855 11.339738 10.985194 4.881884 3.509013 28 C 13.211165 11.681260 11.179215 5.072238 2.595965 29 C 12.177708 10.791403 10.181878 4.223540 3.509220 30 C 10.850309 9.416963 8.840324 2.836810 4.832661 31 C 14.571949 13.089493 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167721 33 H 2.153213 3.226270 2.128753 7.333260 14.507209 34 H 5.896949 4.200257 4.475865 4.094456 11.194451 35 H 7.396370 6.845253 6.545857 5.496669 10.953482 36 H 6.014775 4.867765 4.026809 2.570903 9.720125 37 H 10.053729 8.028207 8.068578 3.351863 7.735412 38 H 11.853031 9.956606 9.808087 4.102395 5.634195 39 H 13.955064 12.182301 11.894913 5.848329 3.488703 40 H 12.495272 11.265380 10.552925 4.856230 3.489182 41 H 10.070035 8.785530 8.104051 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945769 12.128548 43 H 4.146495 2.796508 2.086466 5.128383 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628703 4.122178 2.682956 1.561347 0.000000 16 C 5.024212 5.056558 3.890635 2.586331 1.481298 17 C 5.714557 5.736351 4.980062 3.819936 2.453980 18 C 6.258329 5.850908 5.294313 4.365694 2.817815 19 C 5.702978 4.905116 4.481224 3.868197 2.423775 20 C 4.781376 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175266 3.881243 2.615900 2.671953 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797183 8.378069 6.037302 4.829518 4.722859 25 C 10.196039 9.647578 7.316273 6.184645 5.963940 26 C 11.282384 10.877391 8.511707 7.334575 7.169002 27 C 12.573998 12.067739 9.713651 8.584938 8.349684 28 C 12.880819 12.162908 9.875579 8.845530 8.506697 29 C 11.952312 11.086729 8.876130 7.929051 7.529494 30 C 10.587402 9.782266 7.545823 6.557549 6.198267 31 C 14.279610 13.501048 11.237136 10.243267 9.869090 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071642 4.444641 34 H 5.138242 5.499733 4.171003 2.766479 2.224052 35 H 7.320242 6.898257 6.326541 5.359597 3.801153 36 H 5.938964 4.878413 2.758576 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721890 5.844138 38 H 11.212664 10.999971 8.625076 7.392723 7.329264 39 H 13.427758 13.012472 10.638097 9.481865 9.281454 40 H 12.381028 11.361382 9.251323 8.409308 7.941578 41 H 9.910313 8.963273 6.817128 5.928364 5.508987 42 H 4.145181 2.665528 1.087004 2.177682 2.912740 43 H 3.901896 3.166358 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088603 4.139930 4.662539 4.592857 3.875156 23 C 4.715962 5.577417 6.323506 6.625966 6.135024 24 C 4.820085 5.568058 6.007124 6.186788 5.769623 25 C 6.076280 6.649534 6.900648 7.103987 6.835692 26 C 7.117832 7.662478 8.026885 8.355853 8.122733 27 C 8.330971 8.774380 9.005070 9.331528 9.188240 28 C 8.636401 8.996484 9.002788 9.223613 9.150631 29 C 7.811415 8.161307 8.023454 8.114946 8.038955 30 C 6.503826 6.954354 6.912358 6.977357 6.801553 31 C 10.003418 10.292294 10.215389 10.439710 10.434626 32 H 5.542341 6.151424 6.821003 6.422984 5.614794 33 H 5.553288 6.154420 6.026910 4.910635 3.901627 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383885 3.707715 2.727290 37 H 5.540317 6.346041 7.181665 7.589431 7.141489 38 H 7.142810 7.748162 8.297259 8.704334 8.420668 39 H 9.176902 9.611848 9.914183 10.307570 10.173921 40 H 8.327804 8.601492 8.286657 8.284660 8.272084 41 H 5.986762 6.428305 6.241274 6.155553 5.961939 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462702 10.891163 33 H 5.004227 6.456257 8.791100 8.601125 9.774761 34 H 2.957806 3.053309 4.256115 4.662605 6.006920 35 H 4.884526 5.290020 6.706001 6.302912 7.011592 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476920 6.202063 7.348237 43 H 3.088173 4.117980 6.093900 6.143290 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231736 13.614574 12.742868 11.368140 33 H 11.064294 12.184792 12.158874 11.007400 9.758412 34 H 6.903660 8.188276 8.664686 7.980583 6.655812 35 H 8.074077 8.937179 8.866025 7.918126 6.934181 36 H 6.279605 7.341879 7.314917 6.218859 4.926312 37 H 2.908177 4.245192 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626683 9.738893 9.746274 8.644140 7.374193 43 H 8.543096 9.755008 9.981917 9.051229 7.732898 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448420 4.169070 0.000000 34 H 10.061754 5.527234 6.130954 0.000000 35 H 9.992864 7.849669 7.017680 4.186072 0.000000 36 H 8.633563 6.862099 4.857734 3.968878 5.133720 37 H 6.629228 9.746043 9.767422 4.952516 7.506912 38 H 4.585855 11.765844 11.286069 6.767800 8.398929 39 H 2.674226 14.043823 13.169404 8.954138 9.822080 40 H 2.674246 13.218566 11.182810 8.615301 8.126045 41 H 4.599750 10.742170 8.866482 6.285983 6.313743 42 H 11.053981 5.194374 2.568139 4.800212 6.249702 43 H 11.343246 4.809710 3.514596 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639140 2.235952 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532986 6.343169 4.959135 4.302032 0.000000 41 H 4.108963 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871689 10.715920 8.898187 43 H 3.242774 6.967333 8.596907 10.638623 9.472866 41 42 43 41 H 0.000000 42 H 6.538566 0.000000 43 H 7.079549 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665113640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000015 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2307 1535. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000486 -0.000000111 -0.000001125 2 9 0.000000265 0.000002108 -0.000000080 3 9 0.000000574 0.000001113 0.000001035 4 8 -0.000000224 0.000000716 -0.000000894 5 1 -0.000000236 0.000001193 -0.000000948 6 7 0.000000386 0.000002311 0.000000131 7 7 0.000000038 0.000001676 -0.000000609 8 7 0.000000167 0.000001333 -0.000000031 9 7 -0.000000074 -0.000000735 -0.000000016 10 7 -0.000000201 -0.000003551 0.000000727 11 6 0.000000126 0.000002182 -0.000000400 12 6 0.000000286 0.000001612 0.000000331 13 6 0.000000094 0.000000580 -0.000000054 14 6 -0.000000039 0.000000603 -0.000000237 15 6 0.000000233 0.000000863 0.000000219 16 6 0.000000106 0.000001331 -0.000000138 17 6 0.000000259 0.000001595 0.000000279 18 6 0.000000589 0.000001702 0.000000917 19 6 0.000000670 0.000001416 0.000001180 20 6 0.000000499 0.000001116 0.000000906 21 6 0.000000058 0.000000144 0.000000021 22 6 -0.000000177 -0.000000233 -0.000000319 23 6 -0.000000502 -0.000000721 -0.000001080 24 6 -0.000000330 -0.000001000 -0.000000425 25 6 -0.000000281 -0.000001551 -0.000000204 26 6 -0.000000475 -0.000001876 -0.000000602 27 6 -0.000000433 -0.000002325 -0.000000321 28 6 -0.000000249 -0.000002589 0.000000297 29 6 -0.000000082 -0.000002300 0.000000700 30 6 -0.000000079 -0.000001765 0.000000448 31 6 -0.000000186 -0.000003195 0.000000417 32 1 0.000000043 0.000002701 -0.000000787 33 1 0.000000507 0.000001382 0.000000839 34 1 -0.000000069 0.000001301 -0.000000638 35 1 0.000000675 0.000001608 0.000001178 36 1 0.000000164 -0.000000174 0.000000486 37 1 -0.000000698 -0.000000834 -0.000001467 38 1 -0.000000641 -0.000001700 -0.000001099 39 1 -0.000000594 -0.000002621 -0.000000691 40 1 0.000000119 -0.000002465 0.000001164 41 1 0.000000076 -0.000001529 0.000000736 42 1 0.000000235 0.000000399 0.000000492 43 1 -0.000000111 0.000000287 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 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= 7.28D-12 DEPred=-1.26D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.87931432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46593 0.53407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00000 0.00000 0.00000 -2.98107 D22 1.22519 -0.00000 -0.00000 0.00000 0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15227 -0.00000 -0.00000 0.00000 0.00000 0.15227 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45052 0.00000 0.00000 -0.00000 0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 0.00000 0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05977 0.00000 0.00000 -0.00000 -0.00000 0.05977 D54 3.06511 0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 -0.00000 0.00000 0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 0.00000 0.00000 3.01608 D77 1.20738 0.00000 -0.00000 0.00000 0.00000 1.20739 D78 -1.94718 0.00000 -0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 0.00000 -0.00000 0.00000 0.00000 -2.72966 D80 0.39896 0.00000 -0.00000 0.00000 0.00000 0.39896 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11819 0.00000 0.00001 0.00000 0.00001 -3.11818 D86 0.02440 0.00000 0.00001 0.00000 0.00001 0.02441 D87 0.02598 0.00000 0.00001 -0.00000 0.00001 0.02598 D88 -3.11462 0.00000 0.00001 -0.00000 0.00001 -3.11461 D89 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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=-4.701544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662868 5.297853 7.303300 2 9 0 -1.115654 7.886292 3.839828 3 9 0 3.871844 9.625138 3.880089 4 8 0 3.127815 5.625986 4.908679 5 1 0 3.270951 5.387740 3.971069 6 7 0 5.252033 7.466618 0.949491 7 7 0 4.356823 6.058998 2.460687 8 7 0 4.951657 7.099796 3.082313 9 7 0 2.052671 7.546151 8.478878 10 7 0 -0.381740 9.414901 15.449831 11 6 0 4.559854 6.325042 1.182965 12 6 0 5.477013 7.928142 2.168055 13 6 0 4.940471 7.187628 4.534576 14 6 0 3.542871 6.931906 5.064728 15 6 0 2.414131 8.001709 4.925898 16 6 0 1.062394 7.494019 4.595291 17 6 0 0.109784 8.335851 4.151074 18 6 0 0.327105 9.769096 4.247111 19 6 0 1.611731 10.168294 4.193266 20 6 0 2.643280 9.340755 4.360033 21 6 0 3.073865 7.582672 6.296113 22 6 0 2.299745 6.919820 7.366341 23 6 0 1.022803 5.519432 8.877784 24 6 0 1.327066 6.766046 9.352728 25 6 0 0.954271 7.320384 10.668126 26 6 0 0.240996 6.558371 11.603388 27 6 0 -0.105540 7.092117 12.834193 28 6 0 0.262379 8.406718 13.145984 29 6 0 0.975723 9.178366 12.222453 30 6 0 1.316724 8.633829 10.993402 31 6 0 -0.094509 8.965111 14.422082 32 1 0 4.195766 5.673644 0.401755 33 1 0 5.998560 8.836191 2.433841 34 1 0 0.841151 6.442056 4.726846 35 1 0 -0.509979 10.399742 4.541465 36 1 0 3.695245 8.382485 6.686661 37 1 0 0.469847 4.725180 9.357384 38 1 0 -0.047714 5.538379 11.374889 39 1 0 -0.657311 6.498920 13.554531 40 1 0 1.257585 10.195554 12.470303 41 1 0 1.868596 9.222113 10.270231 42 1 0 5.320255 8.165801 4.818336 43 1 0 5.591575 6.411154 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049979 4.280759 0.977937 0.000000 6 N 7.612919 7.005541 3.892626 4.855450 4.168495 7 N 5.593536 5.932035 3.868754 2.773198 1.977615 8 N 5.646226 6.164793 2.860034 2.972226 2.558475 9 N 2.566860 5.628034 5.364741 4.193959 5.144248 10 N 9.353955 11.733177 12.328670 11.738345 12.701266 11 C 6.848806 6.458159 4.317229 4.052204 3.211437 12 C 6.916419 6.801458 2.896104 4.281316 3.817225 13 C 4.688258 6.135752 2.740761 2.421652 2.518816 14 C 3.348992 4.910507 2.960590 1.379148 1.911669 15 C 3.677944 3.694895 2.419539 2.480665 2.911816 16 C 3.537941 2.338481 3.598082 2.802450 3.115091 17 C 4.645216 1.341892 3.986075 4.126238 4.326284 18 C 5.578222 2.406737 3.566595 5.044502 5.285708 19 C 5.778937 3.573664 2.345466 4.841785 5.065183 20 C 5.095987 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865962 3.262762 2.399271 3.203498 22 C 1.743664 5.003530 4.684464 2.898243 3.849465 23 C 1.713995 5.962887 7.067589 4.494021 5.398830 24 C 2.543326 6.133017 6.678330 4.928692 5.885633 25 C 3.989335 7.157548 7.739611 6.384866 7.345249 26 C 4.701210 7.992292 9.068488 7.349979 8.294775 27 C 6.077617 9.085684 10.119870 8.684348 9.636419 28 C 6.764862 9.422014 10.018463 9.154037 10.116560 29 C 6.303063 8.735657 8.842068 8.410838 9.366015 30 C 4.986522 7.592687 7.623029 7.025029 7.979302 31 C 8.198427 10.686003 11.282784 10.584799 11.547622 32 H 7.361258 6.702786 5.274281 4.631971 3.698247 33 H 7.418200 7.313764 2.690166 4.967032 4.657760 34 H 2.936415 2.588765 4.475949 2.434721 2.754398 35 H 6.195019 2.678911 4.498645 6.013080 6.304042 36 H 3.745097 5.612077 3.074446 3.328886 4.064844 37 H 2.443464 6.553615 8.098392 5.259965 6.107173 38 H 4.422870 7.964316 9.393432 7.204411 8.114972 39 H 6.775225 9.823967 11.130199 9.478394 10.416751 40 H 7.130894 9.243920 8.997306 9.030885 9.970241 41 H 4.923902 7.213893 6.708901 6.577538 7.506561 42 H 5.270356 6.515867 2.260059 3.356429 3.554593 43 H 4.715478 6.955887 3.797527 2.586101 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142172 0.000000 10 N 15.677853 14.227928 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592498 13 C 3.609396 2.432173 1.454960 4.901576 12.346233 14 C 4.488020 2.864527 2.437793 3.775502 11.376212 15 C 4.914451 3.691266 3.263632 3.600258 10.980308 16 C 5.553889 4.179603 4.191764 4.008194 11.117390 17 C 6.119511 5.106741 5.110168 4.809192 11.360804 18 C 6.358507 5.761489 5.465198 5.082019 11.230711 19 C 5.574310 5.236761 4.669583 5.043464 11.456517 20 C 4.685059 4.160970 3.461658 4.531480 11.495211 21 C 5.774448 4.321812 3.753370 2.410111 9.954337 22 C 7.084558 5.388695 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250321 1.377926 6.863754 25 C 10.627512 8.973879 8.577431 2.459727 5.388565 26 C 11.808511 10.038844 9.751523 3.744388 4.831427 27 C 13.041856 11.339738 10.985194 4.881884 3.509014 28 C 13.211165 11.681260 11.179215 5.072238 2.595965 29 C 12.177708 10.791402 10.181879 4.223540 3.509220 30 C 10.850309 9.416963 8.840325 2.836811 4.832661 31 C 14.571949 13.089492 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167720 33 H 2.153213 3.226270 2.128752 7.333261 14.507209 34 H 5.896950 4.200257 4.475866 4.094454 11.194449 35 H 7.396369 6.845250 6.545856 5.496670 10.953484 36 H 6.014775 4.867765 4.026809 2.570904 9.720125 37 H 10.053729 8.028206 8.068578 3.351863 7.735412 38 H 11.853031 9.956605 9.808086 4.102395 5.634195 39 H 13.955064 12.182301 11.894912 5.848329 3.488703 40 H 12.495272 11.265380 10.552926 4.856230 3.489182 41 H 10.070035 8.785530 8.104052 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945770 12.128548 43 H 4.146495 2.796508 2.086466 5.128384 12.452083 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628702 4.122178 2.682956 1.561347 0.000000 16 C 5.024211 5.056559 3.890635 2.586331 1.481298 17 C 5.714555 5.736352 4.980062 3.819936 2.453980 18 C 6.258327 5.850908 5.294313 4.365695 2.817815 19 C 5.702975 4.905116 4.481224 3.868197 2.423775 20 C 4.781374 3.851011 3.153333 2.666161 1.471652 21 C 5.471204 4.789084 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881243 2.615900 2.671953 23 C 8.507054 8.406088 6.082307 4.783850 4.869794 24 C 8.797183 8.378069 6.037302 4.829518 4.722859 25 C 10.196039 9.647578 7.316273 6.184645 5.963940 26 C 11.282384 10.877391 8.511706 7.334574 7.169004 27 C 12.573998 12.067739 9.713650 8.584938 8.349685 28 C 12.880818 12.162909 9.875579 8.845530 8.506696 29 C 11.952311 11.086730 8.876132 7.929051 7.529492 30 C 10.587401 9.782267 7.545825 6.557549 6.198265 31 C 14.279610 13.501049 11.237137 10.243267 9.869089 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138243 5.499734 4.171003 2.766479 2.224052 35 H 7.320239 6.898257 6.326541 5.359597 3.801154 36 H 5.938963 4.878414 2.758576 2.181299 2.210550 37 H 9.279485 9.328297 7.022080 5.721889 5.844139 38 H 11.212664 10.999971 8.625074 7.392723 7.329267 39 H 13.427758 13.012472 10.638095 9.481865 9.281457 40 H 12.381027 11.361384 9.251326 8.409309 7.941574 41 H 9.910312 8.963274 6.817131 5.928364 5.508983 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639401 2.650409 22 C 3.088602 4.139930 4.662540 4.592858 3.875156 23 C 4.715963 5.577419 6.323509 6.625968 6.135025 24 C 4.820084 5.568058 6.007126 6.186790 5.769623 25 C 6.076279 6.649534 6.900649 7.103988 6.835692 26 C 7.117834 7.662483 8.026892 8.355858 8.122735 27 C 8.330973 8.774384 9.005076 9.331533 9.188242 28 C 8.636400 8.996484 9.002789 9.223614 9.150631 29 C 7.811411 8.161302 8.023450 8.114943 8.038953 30 C 6.503821 6.954348 6.912353 6.977353 6.801550 31 C 10.003417 10.292294 10.215390 10.439711 10.434626 32 H 5.542340 6.151421 6.820999 6.422980 5.614792 33 H 5.553290 6.154422 6.026911 4.910636 3.901629 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391686 4.383886 3.707716 2.727290 37 H 5.540318 6.346043 7.181669 7.589434 7.141490 38 H 7.142816 7.748171 8.297269 8.704342 8.420672 39 H 9.176905 9.611855 9.914192 10.307576 10.173924 40 H 8.327798 8.601484 8.286649 8.284654 8.272081 41 H 5.986754 6.428294 6.241263 6.155545 5.961934 42 H 4.316297 5.255774 5.275263 4.260733 2.959182 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324842 9.051770 9.462701 10.891162 33 H 5.004228 6.456258 8.791100 8.601125 9.774762 34 H 2.957806 3.053308 4.256115 4.662603 6.006918 35 H 4.884528 5.290022 6.706005 6.302915 7.011594 36 H 1.085515 2.132785 4.487765 3.915235 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202063 7.348237 43 H 3.088173 4.117980 6.093898 6.143290 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231736 13.614573 12.742867 11.368139 33 H 11.064294 12.184792 12.158874 11.007402 9.758413 34 H 6.903662 8.188277 8.664684 7.980578 6.655807 35 H 8.074086 8.937187 8.866027 7.918122 6.934176 36 H 6.279605 7.341878 7.314917 6.218860 4.926313 37 H 2.908177 4.245193 5.286800 5.319342 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626681 9.738892 9.746274 8.644142 7.374195 43 H 8.543093 9.755006 9.981917 9.051232 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061752 5.527234 6.130956 0.000000 35 H 9.992866 7.849665 7.017681 4.186072 0.000000 36 H 8.633564 6.862098 4.857735 3.968878 5.133722 37 H 6.629228 9.746043 9.767422 4.952516 7.506917 38 H 4.585855 11.765844 11.286068 6.767805 8.398942 39 H 2.674226 14.043823 13.169404 8.954141 9.822092 40 H 2.674246 13.218564 11.182812 8.615294 8.126036 41 H 4.599750 10.742168 8.866484 6.285975 6.313731 42 H 11.053981 5.194374 2.568139 4.800213 6.249702 43 H 11.343247 4.809711 3.514595 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532987 6.343169 4.959135 4.302032 0.000000 41 H 4.108965 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871686 10.715917 8.898190 43 H 3.242774 6.967331 8.596902 10.638620 9.472871 41 42 43 41 H 0.000000 42 H 6.538570 0.000000 43 H 7.079555 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664879462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2413 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2984. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000496 -0.000000083 -0.000001100 2 9 0.000000248 0.000002089 -0.000000037 3 9 0.000000559 0.000001120 0.000001092 4 8 -0.000000268 0.000000799 -0.000000832 5 1 -0.000000224 0.000001192 -0.000000986 6 7 0.000000358 0.000002273 0.000000126 7 7 0.000000021 0.000001699 -0.000000597 8 7 0.000000161 0.000001291 -0.000000107 9 7 -0.000000071 -0.000000713 -0.000000016 10 7 -0.000000217 -0.000003552 0.000000760 11 6 0.000000099 0.000002211 -0.000000410 12 6 0.000000328 0.000001634 0.000000408 13 6 0.000000083 0.000000589 -0.000000039 14 6 -0.000000000 0.000000581 -0.000000245 15 6 0.000000185 0.000000916 0.000000226 16 6 0.000000132 0.000001317 -0.000000134 17 6 0.000000334 0.000001639 0.000000183 18 6 0.000000545 0.000001635 0.000000936 19 6 0.000000736 0.000001379 0.000001213 20 6 0.000000482 0.000001105 0.000000808 21 6 -0.000000010 0.000000123 0.000000069 22 6 -0.000000133 -0.000000238 -0.000000306 23 6 -0.000000528 -0.000000740 -0.000001093 24 6 -0.000000293 -0.000001019 -0.000000455 25 6 -0.000000273 -0.000001560 -0.000000226 26 6 -0.000000549 -0.000001869 -0.000000550 27 6 -0.000000455 -0.000002206 -0.000000346 28 6 -0.000000271 -0.000002540 0.000000388 29 6 -0.000000094 -0.000002398 0.000000826 30 6 -0.000000026 -0.000001726 0.000000489 31 6 -0.000000108 -0.000003259 0.000000181 32 1 0.000000065 0.000002686 -0.000000789 33 1 0.000000517 0.000001400 0.000000826 34 1 -0.000000076 0.000001279 -0.000000625 35 1 0.000000672 0.000001639 0.000001179 36 1 0.000000172 -0.000000192 0.000000467 37 1 -0.000000701 -0.000000834 -0.000001459 38 1 -0.000000699 -0.000001703 -0.000001135 39 1 -0.000000640 -0.000002612 -0.000000743 40 1 0.000000174 -0.000002493 0.000001163 41 1 0.000000131 -0.000001547 0.000000754 42 1 0.000000234 0.000000397 0.000000476 43 1 -0.000000104 0.000000291 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000051 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= 3.18D-12 DEPred=-4.70D-12 R=-6.77D-01 Trust test=-6.77D-01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.46304736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46622 0.53378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64379 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98107 -0.00000 -0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 -0.00000 -0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 -0.00000 -0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 -0.00000 -0.00000 -0.00001 -0.00001 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82525 0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00001 0.05979 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 -0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 -0.00001 -0.00001 -0.11254 D76 3.01608 -0.00000 -0.00000 -0.00000 -0.00000 3.01608 D77 1.20739 -0.00000 -0.00000 -0.00001 -0.00001 1.20738 D78 -1.94718 -0.00000 -0.00000 -0.00000 -0.00001 -1.94719 D79 -2.72966 -0.00000 -0.00000 -0.00001 -0.00001 -2.72966 D80 0.39896 -0.00000 -0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 -0.00000 -0.00000 -0.00000 -0.00000 -3.11819 D86 0.02441 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D87 0.02598 -0.00000 -0.00000 0.00000 -0.00000 0.02598 D88 -3.11461 -0.00000 -0.00000 0.00000 -0.00000 -3.11461 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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=-8.751396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662859 5.297858 7.303294 2 9 0 -1.115662 7.886297 3.839842 3 9 0 3.871834 9.625141 3.880074 4 8 0 3.127817 5.625989 4.908677 5 1 0 3.270961 5.387739 3.971069 6 7 0 5.252036 7.466609 0.949489 7 7 0 4.356847 6.058983 2.460691 8 7 0 4.951661 7.099795 3.082312 9 7 0 2.052673 7.546152 8.478877 10 7 0 -0.381736 9.414898 15.449831 11 6 0 4.559876 6.325022 1.182969 12 6 0 5.477005 7.928144 2.168051 13 6 0 4.940470 7.187635 4.534575 14 6 0 3.542870 6.931909 5.064725 15 6 0 2.414129 8.001710 4.925894 16 6 0 1.062391 7.494020 4.595289 17 6 0 0.109778 8.335854 4.151083 18 6 0 0.327099 9.769099 4.247128 19 6 0 1.611724 10.168296 4.193277 20 6 0 2.643274 9.340758 4.360030 21 6 0 3.073862 7.582675 6.296110 22 6 0 2.299743 6.919823 7.366338 23 6 0 1.022796 5.519436 8.877778 24 6 0 1.327065 6.766047 9.352725 25 6 0 0.954272 7.320384 10.668124 26 6 0 0.240990 6.558373 11.603383 27 6 0 -0.105546 7.092118 12.834189 28 6 0 0.262382 8.406716 13.145983 29 6 0 0.975734 9.178362 12.222456 30 6 0 1.316733 8.633826 10.993405 31 6 0 -0.094506 8.965108 14.422081 32 1 0 4.195802 5.673612 0.401761 33 1 0 5.998536 8.836203 2.433832 34 1 0 0.841150 6.442055 4.726838 35 1 0 -0.509983 10.399743 4.541493 36 1 0 3.695241 8.382489 6.686658 37 1 0 0.469838 4.725184 9.357377 38 1 0 -0.047728 5.538384 11.374880 39 1 0 -0.657322 6.498924 13.554523 40 1 0 1.257601 10.195548 12.470309 41 1 0 1.868611 9.222108 10.270236 42 1 0 5.320249 8.165811 4.818331 43 1 0 5.591577 6.411166 4.945009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139620 0.000000 3 F 5.943347 5.282075 0.000000 4 O 2.826298 4.925293 4.195808 0.000000 5 H 3.701052 5.049997 4.280760 0.977937 0.000000 6 N 7.612917 7.005558 3.892627 4.855446 4.168490 7 N 5.593539 5.932072 3.868768 2.773199 1.977614 8 N 5.646227 6.164807 2.860039 2.972225 2.558472 9 N 2.566860 5.628027 5.364749 4.193959 5.144249 10 N 9.353954 11.733163 12.328680 11.738344 12.701267 11 C 6.848806 6.458195 4.317240 4.052202 3.211434 12 C 6.916417 6.801462 2.896099 4.281312 3.817219 13 C 4.688261 6.135757 2.740764 2.421653 2.518814 14 C 3.348993 4.910510 2.960593 1.379148 1.911669 15 C 3.677941 3.694895 2.419540 2.480665 2.911820 16 C 3.537934 2.338481 3.598080 2.802452 3.115101 17 C 4.645203 1.341892 3.986073 4.126242 4.326299 18 C 5.578207 2.406737 3.566595 5.044505 5.285721 19 C 5.778925 3.573663 2.345466 4.841786 5.065192 20 C 5.095983 4.063946 1.349293 3.786199 4.021398 21 C 2.868054 4.865958 3.262768 2.399271 3.203499 22 C 1.743664 5.003522 4.684470 2.898243 3.849467 23 C 1.713995 5.962871 7.067594 4.494021 5.398831 24 C 2.543326 6.133005 6.678337 4.928692 5.885634 25 C 3.989335 7.157536 7.739619 6.384866 7.345251 26 C 4.701210 7.992274 9.068495 7.349980 8.294777 27 C 6.077617 9.085666 10.119878 8.684348 9.636420 28 C 6.764862 9.422001 10.018472 9.154036 10.116562 29 C 6.303063 8.735650 8.842078 8.410837 9.366017 30 C 4.986522 7.592681 7.623039 7.025028 7.979303 31 C 8.198426 10.685990 11.282793 10.584798 11.547622 32 H 7.361259 6.702836 5.274295 4.631970 3.698245 33 H 7.418196 7.313754 2.690148 4.967027 4.657754 34 H 2.936412 2.588766 4.475946 2.434722 2.754406 35 H 6.194999 2.678913 4.498645 6.013081 6.304055 36 H 3.745098 5.612072 3.074457 3.328886 4.064845 37 H 2.443464 6.553597 8.098395 5.259966 6.107175 38 H 4.422870 7.964294 9.393437 7.204411 8.114974 39 H 6.775225 9.823946 11.130205 9.478394 10.416752 40 H 7.130894 9.243916 8.997318 9.030884 9.970242 41 H 4.923902 7.213892 6.708913 6.577537 7.506562 42 H 5.270359 6.515866 2.260061 3.356429 3.554591 43 H 4.715483 6.955894 3.797530 2.586105 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613580 6.142172 0.000000 10 N 15.677855 14.227933 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810730 15.411367 12 C 1.322316 2.198671 1.340903 7.190166 14.592497 13 C 3.609396 2.432173 1.454960 4.901574 12.346230 14 C 4.488019 2.864533 2.437794 3.775502 11.376212 15 C 4.914453 3.691282 3.263635 3.600260 10.980310 16 C 5.553894 4.179627 4.191771 4.008195 11.117390 17 C 6.119527 5.106776 5.110181 4.809186 11.360793 18 C 6.358529 5.761526 5.465214 5.082007 11.230693 19 C 5.574329 5.236794 4.669596 5.043455 11.456505 20 C 4.685068 4.160993 3.461666 4.531481 11.495210 21 C 5.774450 4.321819 3.753372 2.410111 9.954336 22 C 7.084558 5.388700 5.041621 1.300413 8.874604 23 C 9.194331 7.251621 7.177809 2.308104 7.767833 24 C 9.301106 7.561723 7.250322 1.377926 6.863753 25 C 10.627513 8.973884 8.577431 2.459727 5.388564 26 C 11.808511 10.038848 9.751523 3.744388 4.831427 27 C 13.041856 11.339743 10.985194 4.881884 3.509013 28 C 13.211167 11.681265 11.179216 5.072238 2.595965 29 C 12.177711 10.791409 10.181879 4.223540 3.509220 30 C 10.850311 9.416969 8.840325 2.836811 4.832660 31 C 14.571951 13.089498 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563831 16.167729 33 H 2.153213 3.226270 2.128752 7.333255 14.507204 34 H 5.896947 4.200273 4.475868 4.094461 11.194455 35 H 7.396393 6.845288 6.545871 5.496652 10.953456 36 H 6.014778 4.867771 4.026811 2.570902 9.720124 37 H 10.053726 8.028209 8.068579 3.351863 7.735411 38 H 11.853030 9.956609 9.808087 4.102395 5.634195 39 H 13.955064 12.182305 11.894913 5.848329 3.488703 40 H 12.495276 11.265387 10.552926 4.856230 3.489182 41 H 10.070038 8.785537 8.104052 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945768 12.128546 43 H 4.146496 2.796502 2.086466 5.128378 12.452075 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058404 3.622717 1.516490 0.000000 15 C 4.628715 4.122174 2.682955 1.561346 0.000000 16 C 5.024230 5.056557 3.890637 2.586332 1.481298 17 C 5.714589 5.736355 4.980066 3.819937 2.453980 18 C 6.258366 5.850915 5.294315 4.365695 2.817815 19 C 5.703009 4.905121 4.481225 3.868196 2.423773 20 C 4.781395 3.851010 3.153333 2.666161 1.471652 21 C 5.471210 4.789083 2.596784 1.469617 1.577444 22 C 6.610298 6.175264 3.881243 2.615900 2.671953 23 C 8.507055 8.406086 6.082308 4.783851 4.869792 24 C 8.797187 8.378067 6.037301 4.829519 4.722860 25 C 10.196043 9.647576 7.316271 6.184645 5.963941 26 C 11.282387 10.877390 8.511706 7.334575 7.169003 27 C 12.574002 12.067738 9.713650 8.584939 8.349685 28 C 12.880824 12.162907 9.875577 8.845530 8.506698 29 C 11.952318 11.086728 8.876128 7.929051 7.529496 30 C 10.587408 9.782265 7.545822 6.557549 6.198269 31 C 14.279616 13.501047 11.237134 10.243267 9.869091 32 H 1.080357 3.137543 4.463960 4.873690 5.390934 33 H 3.152845 1.080373 2.872351 4.071637 4.444629 34 H 5.138252 5.499727 4.171004 2.766480 2.224052 35 H 7.320281 6.898264 6.326541 5.359595 3.801152 36 H 5.938970 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328295 7.022082 5.721890 5.844136 38 H 11.212665 10.999969 8.625075 7.392724 7.329265 39 H 13.427761 13.012470 10.638095 9.481865 9.281456 40 H 12.381035 11.361382 9.251321 8.409308 7.941579 41 H 9.910320 8.963272 6.817126 5.928364 5.508988 42 H 4.145181 2.665529 1.087004 2.177682 2.912736 43 H 3.901893 3.166361 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735534 4.064909 3.639394 2.650408 22 C 3.088601 4.139922 4.662528 4.592849 3.875155 23 C 4.715958 5.577406 6.323492 6.625955 6.135022 24 C 4.820083 5.568048 6.007110 6.186779 5.769622 25 C 6.076279 6.649524 6.900633 7.103977 6.835692 26 C 7.117831 7.662469 8.026871 8.355843 8.122733 27 C 8.330970 8.774370 9.005055 9.331518 9.188240 28 C 8.636400 8.996474 9.002772 9.223602 9.150631 29 C 7.811414 8.161296 8.023437 8.114935 8.038955 30 C 6.503825 6.954343 6.912342 6.977346 6.801553 31 C 10.003417 10.292283 10.215372 10.439699 10.434626 32 H 5.542366 6.151466 6.821050 6.423023 5.614819 33 H 5.553277 6.154411 6.026901 4.910625 3.901614 34 H 1.082997 2.110183 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383877 3.707708 2.727290 37 H 5.540312 6.346028 7.181650 7.589420 7.141486 38 H 7.142810 7.748154 8.297246 8.704326 8.420668 39 H 9.176901 9.611839 9.914168 10.307560 10.173921 40 H 8.327803 8.601481 8.286640 8.284649 8.272084 41 H 5.986761 6.428294 6.241257 6.155542 5.961939 42 H 4.316295 5.255772 5.275258 4.260727 2.959177 43 H 4.669947 5.863861 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296556 7.324848 9.051773 9.462707 10.891170 33 H 5.004222 6.456252 8.791096 8.601120 9.774757 34 H 2.957808 3.053312 4.256116 4.662608 6.006924 35 H 4.884516 5.290005 6.705981 6.302892 7.011569 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476921 6.202063 7.348236 43 H 3.088170 4.117977 6.093900 6.143286 7.421949 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912164 13.231742 13.614582 12.742877 11.368149 33 H 11.064289 12.184788 12.158869 11.007396 9.758407 34 H 6.903665 8.188281 8.664691 7.980587 6.655817 35 H 8.074055 8.937156 8.866000 7.918100 6.934156 36 H 6.279604 7.341878 7.314915 6.218858 4.926311 37 H 2.908177 4.245192 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626682 9.738893 9.746273 8.644139 7.374192 43 H 8.543091 9.755002 9.981910 9.051222 7.732891 31 32 33 34 35 31 C 0.000000 32 H 15.026977 0.000000 33 H 13.448416 4.169070 0.000000 34 H 10.061758 5.527249 6.130942 0.000000 35 H 9.992838 7.849720 7.017672 4.186073 0.000000 36 H 8.633562 6.862106 4.857731 3.968880 5.133708 37 H 6.629228 9.746044 9.767418 4.952516 7.506890 38 H 4.585855 11.765847 11.286064 6.767805 8.398909 39 H 2.674226 14.043828 13.169400 8.954143 9.822057 40 H 2.674246 13.218577 11.182806 8.615305 8.126018 41 H 4.599749 10.742180 8.866478 6.285986 6.313718 42 H 11.053979 5.194374 2.568138 4.800211 6.249696 43 H 11.343238 4.809706 3.514602 4.755534 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108962 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481132 8.871689 10.715919 8.898185 43 H 3.242768 6.967334 8.596903 10.638617 9.472858 41 42 43 41 H 0.000000 42 H 6.538565 0.000000 43 H 7.079542 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662426260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000009 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2848 1845. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000412 -0.000000075 -0.000001145 2 9 0.000000257 0.000002059 -0.000000074 3 9 0.000000581 0.000001113 0.000001073 4 8 -0.000000237 0.000000788 -0.000000887 5 1 -0.000000229 0.000001158 -0.000000991 6 7 0.000000344 0.000002183 0.000000146 7 7 -0.000000058 0.000001720 -0.000000582 8 7 0.000000111 0.000001251 -0.000000028 9 7 -0.000000143 -0.000000743 -0.000000045 10 7 -0.000000175 -0.000003588 0.000000664 11 6 0.000000116 0.000002288 -0.000000475 12 6 0.000000431 0.000001621 0.000000388 13 6 0.000000051 0.000000611 0.000000009 14 6 -0.000000005 0.000000587 -0.000000209 15 6 0.000000210 0.000000917 0.000000207 16 6 0.000000148 0.000001291 -0.000000097 17 6 0.000000296 0.000001816 0.000000227 18 6 0.000000565 0.000001487 0.000000918 19 6 0.000000630 0.000001433 0.000001149 20 6 0.000000510 0.000001134 0.000000879 21 6 0.000000050 0.000000083 0.000000086 22 6 -0.000000162 -0.000000249 -0.000000313 23 6 -0.000000514 -0.000000699 -0.000001020 24 6 -0.000000308 -0.000000988 -0.000000440 25 6 -0.000000289 -0.000001539 -0.000000179 26 6 -0.000000470 -0.000001855 -0.000000648 27 6 -0.000000480 -0.000002455 -0.000000411 28 6 -0.000000223 -0.000002643 0.000000205 29 6 0.000000009 -0.000002252 0.000000607 30 6 -0.000000069 -0.000001824 0.000000405 31 6 -0.000000268 -0.000003032 0.000000724 32 1 0.000000029 0.000002714 -0.000000786 33 1 0.000000524 0.000001412 0.000000829 34 1 -0.000000093 0.000001277 -0.000000621 35 1 0.000000703 0.000001639 0.000001151 36 1 0.000000162 -0.000000173 0.000000468 37 1 -0.000000697 -0.000000840 -0.000001465 38 1 -0.000000663 -0.000001693 -0.000001107 39 1 -0.000000629 -0.000002621 -0.000000672 40 1 0.000000145 -0.000002452 0.000001193 41 1 0.000000097 -0.000001539 0.000000759 42 1 0.000000253 0.000000402 0.000000462 43 1 -0.000000101 0.000000275 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003588 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000029 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= 1.00D-11 DEPred=-8.75D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.29587238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89922 0.10078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89810 0.00000 -0.00000 -0.00001 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00000 -0.00001 -0.00001 1.64378 D7 2.86327 0.00000 -0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00000 0.00001 0.00001 -0.82765 D21 -2.98108 0.00000 0.00000 0.00001 0.00001 -2.98107 D22 1.22518 0.00000 0.00000 0.00001 0.00001 1.22519 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30569 D24 0.15226 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48578 -0.00000 0.00000 0.00000 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92051 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00001 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00000 0.00000 0.00000 -0.11254 D76 3.01608 0.00000 0.00000 0.00000 0.00000 3.01608 D77 1.20738 0.00000 0.00000 0.00000 0.00001 1.20738 D78 -1.94719 -0.00000 0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 0.00000 0.00000 -2.72966 D80 0.39896 0.00000 0.00000 0.00000 0.00000 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11819 0.00000 0.00000 -0.00000 0.00000 -3.11819 D86 0.02440 0.00000 0.00000 -0.00000 -0.00000 0.02440 D87 0.02598 0.00000 0.00000 -0.00000 -0.00000 0.02598 D88 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11462 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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=-4.938758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662866 5.297855 7.303299 2 9 0 -1.115655 7.886289 3.839828 3 9 0 3.871842 9.625139 3.880086 4 8 0 3.127816 5.625987 4.908679 5 1 0 3.270953 5.387740 3.971070 6 7 0 5.252036 7.466616 0.949491 7 7 0 4.356825 6.058998 2.460688 8 7 0 4.951657 7.099797 3.082313 9 7 0 2.052671 7.546152 8.478878 10 7 0 -0.381738 9.414900 15.449832 11 6 0 4.559858 6.325040 1.182966 12 6 0 5.477014 7.928142 2.168056 13 6 0 4.940470 7.187631 4.534576 14 6 0 3.542870 6.931907 5.064728 15 6 0 2.414129 8.001709 4.925897 16 6 0 1.062393 7.494018 4.595289 17 6 0 0.109782 8.335849 4.151073 18 6 0 0.327103 9.769094 4.247110 19 6 0 1.611728 10.168293 4.193265 20 6 0 2.643277 9.340756 4.360031 21 6 0 3.073863 7.582673 6.296112 22 6 0 2.299744 6.919822 7.366341 23 6 0 1.022802 5.519433 8.877783 24 6 0 1.327066 6.766047 9.352728 25 6 0 0.954272 7.320384 10.668126 26 6 0 0.240993 6.558372 11.603387 27 6 0 -0.105544 7.092118 12.834192 28 6 0 0.262381 8.406717 13.145985 29 6 0 0.975729 9.178364 12.222456 30 6 0 1.316729 8.633827 10.993405 31 6 0 -0.094508 8.965110 14.422083 32 1 0 4.195771 5.673640 0.401756 33 1 0 5.998560 8.836192 2.433840 34 1 0 0.841151 6.442054 4.726845 35 1 0 -0.509982 10.399740 4.541464 36 1 0 3.695242 8.382488 6.686660 37 1 0 0.469846 4.725181 9.357384 38 1 0 -0.047722 5.538382 11.374885 39 1 0 -0.657318 6.498922 13.554528 40 1 0 1.257595 10.195551 12.470308 41 1 0 1.868605 9.222110 10.270235 42 1 0 5.320253 8.165804 4.818336 43 1 0 5.591575 6.411158 4.945006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049981 4.280759 0.977937 0.000000 6 N 7.612919 7.005545 3.892627 4.855450 4.168495 7 N 5.593535 5.932037 3.868755 2.773197 1.977614 8 N 5.646226 6.164794 2.860035 2.972226 2.558475 9 N 2.566860 5.628035 5.364742 4.193959 5.144248 10 N 9.353955 11.733179 12.328673 11.738345 12.701266 11 C 6.848806 6.458163 4.317230 4.052203 3.211437 12 C 6.916419 6.801460 2.896105 4.281316 3.817224 13 C 4.688258 6.135752 2.740761 2.421652 2.518815 14 C 3.348991 4.910507 2.960591 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911816 16 C 3.537940 2.338481 3.598082 2.802450 3.115092 17 C 4.645213 1.341892 3.986075 4.126238 4.326286 18 C 5.578220 2.406737 3.566596 5.044502 5.285709 19 C 5.778935 3.573664 2.345466 4.841785 5.065183 20 C 5.095987 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262763 2.399271 3.203498 22 C 1.743664 5.003529 4.684464 2.898243 3.849466 23 C 1.713995 5.962885 7.067590 4.494021 5.398830 24 C 2.543326 6.133017 6.678331 4.928692 5.885633 25 C 3.989335 7.157549 7.739612 6.384866 7.345250 26 C 4.701210 7.992290 9.068489 7.349979 8.294775 27 C 6.077617 9.085682 10.119872 8.684348 9.636419 28 C 6.764862 9.422016 10.018465 9.154037 10.116561 29 C 6.303063 8.735662 8.842070 8.410837 9.366016 30 C 4.986522 7.592692 7.623031 7.025029 7.979302 31 C 8.198427 10.686005 11.282786 10.584798 11.547622 32 H 7.361258 6.702791 5.274283 4.631971 3.698246 33 H 7.418200 7.313766 2.690166 4.967032 4.657760 34 H 2.936413 2.588765 4.475949 2.434721 2.754399 35 H 6.195016 2.678912 4.498645 6.013080 6.304043 36 H 3.745097 5.612076 3.074448 3.328886 4.064844 37 H 2.443464 6.553613 8.098392 5.259965 6.107173 38 H 4.422870 7.964310 9.393433 7.204411 8.114972 39 H 6.775225 9.823963 11.130199 9.478394 10.416751 40 H 7.130894 9.243927 8.997309 9.030884 9.970241 41 H 4.923902 7.213901 6.708904 6.577537 7.506561 42 H 5.270356 6.515867 2.260059 3.356429 3.554592 43 H 4.715479 6.955887 3.797527 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142171 0.000000 10 N 15.677854 14.227928 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592499 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488021 2.864527 2.437793 3.775502 11.376212 15 C 4.914452 3.691267 3.263632 3.600259 10.980310 16 C 5.553891 4.179604 4.191764 4.008196 11.117392 17 C 6.119515 5.106743 5.110169 4.809193 11.360806 18 C 6.358511 5.761491 5.465200 5.082020 11.230712 19 C 5.574313 5.236763 4.669584 5.043465 11.456519 20 C 4.685062 4.160972 3.461658 4.531481 11.495213 21 C 5.774449 4.321812 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194332 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250321 1.377926 6.863754 25 C 10.627513 8.973879 8.577430 2.459727 5.388565 26 C 11.808512 10.038844 9.751523 3.744388 4.831427 27 C 13.041856 11.339738 10.985194 4.881884 3.509013 28 C 13.211166 11.681260 11.179215 5.072238 2.595965 29 C 12.177710 10.791402 10.181879 4.223540 3.509220 30 C 10.850310 9.416963 8.840324 2.836810 4.832661 31 C 14.571950 13.089492 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167721 33 H 2.153213 3.226270 2.128752 7.333261 14.507210 34 H 5.896951 4.200258 4.475866 4.094456 11.194451 35 H 7.396373 6.845253 6.545858 5.496671 10.953486 36 H 6.014776 4.867765 4.026809 2.570903 9.720125 37 H 10.053729 8.028206 8.068578 3.351863 7.735412 38 H 11.853031 9.956605 9.808086 4.102395 5.634195 39 H 13.955065 12.182300 11.894912 5.848329 3.488703 40 H 12.495274 11.265380 10.552925 4.856230 3.489182 41 H 10.070036 8.785530 8.104051 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945769 12.128547 43 H 4.146494 2.796508 2.086466 5.128382 12.452081 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024214 5.056561 3.890635 2.586331 1.481298 17 C 5.714559 5.736354 4.980063 3.819936 2.453980 18 C 6.258331 5.850911 5.294313 4.365695 2.817815 19 C 5.702979 4.905118 4.481224 3.868197 2.423775 20 C 4.781377 3.851012 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671953 23 C 8.507054 8.406088 6.082307 4.783850 4.869794 24 C 8.797183 8.378070 6.037302 4.829518 4.722860 25 C 10.196039 9.647578 7.316272 6.184645 5.963941 26 C 11.282384 10.877392 8.511706 7.334575 7.169004 27 C 12.573998 12.067740 9.713650 8.584938 8.349685 28 C 12.880819 12.162909 9.875579 8.845530 8.506697 29 C 11.952312 11.086730 8.876130 7.929051 7.529494 30 C 10.587402 9.782267 7.545824 6.557549 6.198267 31 C 14.279611 13.501049 11.237136 10.243267 9.869090 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071643 4.444642 34 H 5.138244 5.499735 4.171003 2.766479 2.224052 35 H 7.320244 6.898260 6.326541 5.359597 3.801153 36 H 5.938964 4.878414 2.758575 2.181299 2.210550 37 H 9.279485 9.328297 7.022080 5.721889 5.844138 38 H 11.212664 10.999971 8.625074 7.392723 7.329266 39 H 13.427758 13.012472 10.638095 9.481865 9.281456 40 H 12.381029 11.361384 9.251324 8.409309 7.941577 41 H 9.910313 8.963274 6.817129 5.928364 5.508986 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088603 4.139929 4.662539 4.592858 3.875156 23 C 4.715963 5.577418 6.323508 6.625967 6.135025 24 C 4.820085 5.568059 6.007126 6.186790 5.769624 25 C 6.076281 6.649535 6.900650 7.103989 6.835694 26 C 7.117834 7.662481 8.026890 8.355857 8.122735 27 C 8.330973 8.774383 9.005074 9.331532 9.188242 28 C 8.636402 8.996486 9.002791 9.223616 9.150633 29 C 7.811415 8.161306 8.023455 8.114947 8.038956 30 C 6.503825 6.954353 6.912358 6.977357 6.801554 31 C 10.003419 10.292296 10.215391 10.439713 10.434628 32 H 5.542343 6.151426 6.821004 6.422984 5.614794 33 H 5.553290 6.154423 6.026913 4.910638 3.901630 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383885 3.707715 2.727290 37 H 5.540317 6.346042 7.181667 7.589433 7.141490 38 H 7.142814 7.748167 8.297265 8.704339 8.420671 39 H 9.176904 9.611853 9.914189 10.307575 10.173924 40 H 8.327803 8.601490 8.286656 8.284660 8.272085 41 H 5.986759 6.428302 6.241271 6.155552 5.961939 42 H 4.316297 5.255774 5.275262 4.260732 2.959181 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462702 10.891163 33 H 5.004228 6.456258 8.791101 8.601126 9.774762 34 H 2.957806 3.053309 4.256115 4.662604 6.006920 35 H 4.884526 5.290021 6.706003 6.302915 7.011594 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730819 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202062 7.348236 43 H 3.088173 4.117979 6.093898 6.143289 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231736 13.614574 12.742869 11.368141 33 H 11.064295 12.184793 12.158875 11.007402 9.758414 34 H 6.903662 8.188277 8.664686 7.980582 6.655811 35 H 8.074083 8.937184 8.866028 7.918127 6.934181 36 H 6.279605 7.341878 7.314917 6.218859 4.926312 37 H 2.908177 4.245193 5.286800 5.319342 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626682 9.738892 9.746274 8.644140 7.374193 43 H 8.543093 9.755005 9.981915 9.051229 7.732897 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448422 4.169070 0.000000 34 H 10.061754 5.527235 6.130956 0.000000 35 H 9.992867 7.849670 7.017683 4.186072 0.000000 36 H 8.633564 6.862099 4.857735 3.968878 5.133720 37 H 6.629228 9.746043 9.767422 4.952516 7.506914 38 H 4.585855 11.765844 11.286069 6.767803 8.398936 39 H 2.674226 14.043823 13.169405 8.954140 9.822087 40 H 2.674246 13.218566 11.182812 8.615299 8.126043 41 H 4.599750 10.742170 8.866484 6.285980 6.313740 42 H 11.053980 5.194374 2.568139 4.800212 6.249701 43 H 11.343244 4.809710 3.514595 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639140 2.235953 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532986 6.343169 4.959135 4.302032 0.000000 41 H 4.108964 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871688 10.715918 8.898187 43 H 3.242773 6.967331 8.596904 10.638620 9.472866 41 42 43 41 H 0.000000 42 H 6.538567 0.000000 43 H 7.079550 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664075611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000010 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 324. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000522 -0.000000136 -0.000001079 2 9 0.000000231 0.000002088 -0.000000055 3 9 0.000000519 0.000001108 0.000001090 4 8 -0.000000247 0.000000777 -0.000000864 5 1 -0.000000242 0.000001189 -0.000000959 6 7 0.000000338 0.000002296 0.000000026 7 7 0.000000104 0.000001720 -0.000000594 8 7 0.000000152 0.000001265 -0.000000049 9 7 -0.000000096 -0.000000671 0.000000065 10 7 -0.000000191 -0.000003556 0.000000725 11 6 0.000000106 0.000002203 -0.000000403 12 6 0.000000281 0.000001622 0.000000430 13 6 0.000000047 0.000000594 -0.000000028 14 6 -0.000000002 0.000000726 -0.000000231 15 6 0.000000197 0.000000801 0.000000203 16 6 0.000000142 0.000001339 -0.000000123 17 6 0.000000339 0.000001654 0.000000212 18 6 0.000000569 0.000001701 0.000000931 19 6 0.000000605 0.000001420 0.000001228 20 6 0.000000599 0.000001026 0.000000844 21 6 0.000000091 0.000000156 -0.000000054 22 6 -0.000000152 -0.000000261 -0.000000332 23 6 -0.000000513 -0.000000713 -0.000001080 24 6 -0.000000320 -0.000001032 -0.000000443 25 6 -0.000000289 -0.000001574 -0.000000232 26 6 -0.000000495 -0.000001866 -0.000000600 27 6 -0.000000468 -0.000002380 -0.000000371 28 6 -0.000000224 -0.000002565 0.000000270 29 6 -0.000000037 -0.000002300 0.000000692 30 6 -0.000000054 -0.000001741 0.000000469 31 6 -0.000000205 -0.000003176 0.000000447 32 1 0.000000073 0.000002687 -0.000000778 33 1 0.000000516 0.000001404 0.000000834 34 1 -0.000000075 0.000001287 -0.000000633 35 1 0.000000690 0.000001605 0.000001171 36 1 0.000000155 -0.000000205 0.000000488 37 1 -0.000000692 -0.000000833 -0.000001470 38 1 -0.000000675 -0.000001695 -0.000001109 39 1 -0.000000625 -0.000002615 -0.000000700 40 1 0.000000146 -0.000002469 0.000001175 41 1 0.000000098 -0.000001536 0.000000760 42 1 0.000000225 0.000000357 0.000000470 43 1 -0.000000102 0.000000297 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 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= -3.77D-11 DEPred=-4.94D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.12790514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53928 0.46072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 0.00000 0.00001 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00001 1.64379 D7 2.86326 -0.00000 0.00000 0.00000 0.00001 2.86327 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 -0.00001 -0.00001 -0.82766 D21 -2.98107 -0.00000 -0.00001 -0.00000 -0.00001 -2.98108 D22 1.22519 -0.00000 -0.00001 -0.00000 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00001 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00001 -0.00001 -0.00001 0.15226 D25 -1.92465 -0.00000 -0.00001 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00001 2.30128 D52 -0.82526 -0.00000 -0.00000 -0.00000 -0.00001 -0.82526 D53 0.05977 0.00000 0.00001 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00001 0.00000 0.00001 1.22670 D58 -2.05116 0.00000 0.00001 0.00000 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74809 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 -0.00000 -0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 -0.00000 -0.00000 3.01608 D77 1.20738 -0.00000 -0.00000 -0.00000 -0.00000 1.20738 D78 -1.94718 0.00000 -0.00000 -0.00000 -0.00000 -1.94718 D79 -2.72966 -0.00000 -0.00000 -0.00000 -0.00000 -2.72966 D80 0.39896 -0.00000 -0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11819 -0.00000 -0.00000 0.00000 0.00000 -3.11819 D86 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D87 0.02598 -0.00000 0.00000 0.00000 0.00000 0.02598 D88 -3.11462 -0.00000 0.00000 0.00000 0.00000 -3.11461 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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=-7.357744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662861 5.297857 7.303295 2 9 0 -1.115660 7.886296 3.839838 3 9 0 3.871837 9.625141 3.880078 4 8 0 3.127816 5.625988 4.908677 5 1 0 3.270959 5.387739 3.971070 6 7 0 5.252034 7.466611 0.949489 7 7 0 4.356842 6.058985 2.460691 8 7 0 4.951660 7.099795 3.082313 9 7 0 2.052672 7.546151 8.478877 10 7 0 -0.381736 9.414899 15.449831 11 6 0 4.559872 6.325026 1.182968 12 6 0 5.477005 7.928143 2.168052 13 6 0 4.940470 7.187633 4.534575 14 6 0 3.542870 6.931909 5.064725 15 6 0 2.414129 8.001710 4.925895 16 6 0 1.062391 7.494020 4.595289 17 6 0 0.109780 8.335854 4.151081 18 6 0 0.327101 9.769099 4.247124 19 6 0 1.611726 10.168296 4.193275 20 6 0 2.643276 9.340757 4.360031 21 6 0 3.073863 7.582674 6.296111 22 6 0 2.299743 6.919822 7.366339 23 6 0 1.022797 5.519435 8.877779 24 6 0 1.327065 6.766047 9.352726 25 6 0 0.954271 7.320384 10.668124 26 6 0 0.240992 6.558372 11.603384 27 6 0 -0.105544 7.092117 12.834190 28 6 0 0.262381 8.406716 13.145984 29 6 0 0.975731 9.178363 12.222455 30 6 0 1.316730 8.633827 10.993404 31 6 0 -0.094507 8.965109 14.422082 32 1 0 4.195794 5.673618 0.401760 33 1 0 5.998539 8.836201 2.433834 34 1 0 0.841150 6.442056 4.726840 35 1 0 -0.509982 10.399743 4.541486 36 1 0 3.695242 8.382488 6.686659 37 1 0 0.469839 4.725183 9.357379 38 1 0 -0.047724 5.538382 11.374882 39 1 0 -0.657319 6.498922 13.554526 40 1 0 1.257597 10.195549 12.470307 41 1 0 1.868606 9.222109 10.270234 42 1 0 5.320250 8.165809 4.818332 43 1 0 5.591576 6.411163 4.945008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139623 0.000000 3 F 5.943347 5.282075 0.000000 4 O 2.826298 4.925291 4.195808 0.000000 5 H 3.701052 5.049994 4.280760 0.977937 0.000000 6 N 7.612917 7.005553 3.892627 4.855446 4.168490 7 N 5.593538 5.932065 3.868766 2.773198 1.977614 8 N 5.646226 6.164803 2.860038 2.972225 2.558472 9 N 2.566860 5.628029 5.364747 4.193959 5.144249 10 N 9.353955 11.733167 12.328677 11.738345 12.701267 11 C 6.848806 6.458187 4.317239 4.052202 3.211434 12 C 6.916417 6.801459 2.896100 4.281312 3.817220 13 C 4.688260 6.135756 2.740763 2.421653 2.518814 14 C 3.348992 4.910509 2.960592 1.379148 1.911669 15 C 3.677941 3.694895 2.419540 2.480665 2.911819 16 C 3.537936 2.338481 3.598081 2.802452 3.115099 17 C 4.645206 1.341892 3.986073 4.126241 4.326296 18 C 5.578211 2.406737 3.566595 5.044504 5.285719 19 C 5.778928 3.573664 2.345466 4.841786 5.065191 20 C 5.095984 4.063946 1.349293 3.786199 4.021397 21 C 2.868054 4.865959 3.262767 2.399271 3.203499 22 C 1.743664 5.003524 4.684468 2.898243 3.849466 23 C 1.713995 5.962875 7.067592 4.494021 5.398831 24 C 2.543326 6.133008 6.678335 4.928692 5.885634 25 C 3.989335 7.157539 7.739617 6.384865 7.345250 26 C 4.701210 7.992280 9.068493 7.349980 8.294776 27 C 6.077617 9.085671 10.119876 8.684348 9.636420 28 C 6.764862 9.422005 10.018470 9.154036 10.116561 29 C 6.303063 8.735652 8.842075 8.410837 9.366016 30 C 4.986522 7.592682 7.623036 7.025028 7.979303 31 C 8.198426 10.685994 11.282790 10.584798 11.547622 32 H 7.361258 6.702825 5.274294 4.631970 3.698245 33 H 7.418196 7.313754 2.690151 4.967028 4.657755 34 H 2.936413 2.588766 4.475946 2.434722 2.754404 35 H 6.195004 2.678912 4.498645 6.013081 6.304052 36 H 3.745098 5.612073 3.074454 3.328886 4.064845 37 H 2.443464 6.553602 8.098394 5.259965 6.107174 38 H 4.422870 7.964300 9.393436 7.204411 8.114973 39 H 6.775225 9.823952 11.130203 9.478394 10.416752 40 H 7.130894 9.243917 8.997314 9.030884 9.970241 41 H 4.923902 7.213892 6.708909 6.577537 7.506561 42 H 5.270359 6.515866 2.260060 3.356429 3.554591 43 H 4.715482 6.955892 3.797529 2.586104 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613579 6.142172 0.000000 10 N 15.677854 14.227932 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810729 15.411365 12 C 1.322316 2.198671 1.340903 7.190166 14.592497 13 C 3.609396 2.432173 1.454960 4.901574 12.346231 14 C 4.488019 2.864532 2.437794 3.775502 11.376212 15 C 4.914452 3.691279 3.263635 3.600259 10.980310 16 C 5.553892 4.179622 4.191769 4.008195 11.117390 17 C 6.119522 5.106769 5.110178 4.809187 11.360797 18 C 6.358523 5.761519 5.465210 5.082010 11.230697 19 C 5.574324 5.236788 4.669593 5.043457 11.456508 20 C 4.685066 4.160989 3.461664 4.531480 11.495211 21 C 5.774449 4.321818 3.753371 2.410111 9.954337 22 C 7.084558 5.388699 5.041620 1.300413 8.874604 23 C 9.194331 7.251620 7.177808 2.308104 7.767833 24 C 9.301105 7.561722 7.250322 1.377926 6.863754 25 C 10.627512 8.973883 8.577431 2.459727 5.388565 26 C 11.808511 10.038847 9.751523 3.744388 4.831427 27 C 13.041856 11.339742 10.985194 4.881884 3.509013 28 C 13.211166 11.681264 11.179215 5.072238 2.595965 29 C 12.177710 10.791407 10.181879 4.223540 3.509220 30 C 10.850310 9.416968 8.840325 2.836810 4.832661 31 C 14.571950 13.089497 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563829 16.167727 33 H 2.153213 3.226270 2.128752 7.333256 14.507205 34 H 5.896947 4.200270 4.475867 4.094459 11.194454 35 H 7.396387 6.845281 6.545868 5.496656 10.953464 36 H 6.014778 4.867770 4.026811 2.570903 9.720124 37 H 10.053726 8.028208 8.068578 3.351863 7.735412 38 H 11.853030 9.956608 9.808087 4.102395 5.634195 39 H 13.955064 12.182304 11.894912 5.848329 3.488703 40 H 12.495275 11.265385 10.552926 4.856230 3.489182 41 H 10.070037 8.785536 8.104052 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128547 43 H 4.146496 2.796503 2.086466 5.128379 12.452076 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622717 1.516490 0.000000 15 C 4.628712 4.122174 2.682955 1.561347 0.000000 16 C 5.024226 5.056556 3.890637 2.586332 1.481298 17 C 5.714581 5.736353 4.980065 3.819937 2.453980 18 C 6.258357 5.850912 5.294315 4.365695 2.817815 19 C 5.703002 4.905119 4.481224 3.868197 2.423774 20 C 4.781391 3.851009 3.153333 2.666161 1.471652 21 C 5.471209 4.789082 2.596784 1.469617 1.577444 22 C 6.610297 6.175264 3.881243 2.615900 2.671953 23 C 8.507055 8.406086 6.082308 4.783850 4.869793 24 C 8.797186 8.378067 6.037302 4.829519 4.722860 25 C 10.196042 9.647576 7.316272 6.184645 5.963941 26 C 11.282386 10.877390 8.511705 7.334575 7.169004 27 C 12.574001 12.067738 9.713650 8.584939 8.349685 28 C 12.880823 12.162907 9.875578 8.845530 8.506698 29 C 11.952316 11.086728 8.876129 7.929051 7.529495 30 C 10.587406 9.782265 7.545822 6.557549 6.198268 31 C 14.279614 13.501047 11.237134 10.243267 9.869091 32 H 1.080357 3.137543 4.463960 4.873689 5.390931 33 H 3.152845 1.080373 2.872351 4.071638 4.444630 34 H 5.138250 5.499728 4.171004 2.766480 2.224052 35 H 7.320272 6.898261 6.326541 5.359596 3.801153 36 H 5.938968 4.878414 2.758575 2.181299 2.210550 37 H 9.279485 9.328295 7.022082 5.721890 5.844137 38 H 11.212665 10.999969 8.625074 7.392723 7.329266 39 H 13.427760 13.012470 10.638095 9.481865 9.281456 40 H 12.381034 11.361382 9.251322 8.409308 7.941578 41 H 9.910318 8.963272 6.817127 5.928364 5.508987 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901894 3.166361 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735535 4.064911 3.639396 2.650409 22 C 3.088602 4.139924 4.662531 4.592852 3.875155 23 C 4.715960 5.577409 6.323496 6.625959 6.135023 24 C 4.820083 5.568051 6.007114 6.186782 5.769623 25 C 6.076279 6.649527 6.900637 7.103980 6.835692 26 C 7.117832 7.662473 8.026876 8.355847 8.122734 27 C 8.330972 8.774374 9.005060 9.331522 9.188240 28 C 8.636400 8.996476 9.002776 9.223605 9.150631 29 C 7.811413 8.161298 8.023440 8.114936 8.038954 30 C 6.503824 6.954344 6.912344 6.977347 6.801552 31 C 10.003418 10.292286 10.215376 10.439702 10.434626 32 H 5.542361 6.151457 6.821039 6.423015 5.614814 33 H 5.553278 6.154411 6.026901 4.910625 3.901616 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383879 3.707710 2.727290 37 H 5.540314 6.346032 7.181654 7.589424 7.141487 38 H 7.142812 7.748159 8.297252 8.704330 8.420669 39 H 9.176903 9.611844 9.914175 10.307564 10.173922 40 H 8.327802 8.601482 8.286642 8.284650 8.272083 41 H 5.986758 6.428294 6.241258 6.155542 5.961937 42 H 4.316296 5.255772 5.275259 4.260728 2.959178 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296554 7.324847 9.051772 9.462705 10.891168 33 H 5.004223 6.456253 8.791096 8.601121 9.774757 34 H 2.957808 3.053311 4.256116 4.662607 6.006923 35 H 4.884519 5.290009 6.705987 6.302898 7.011575 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476921 6.202063 7.348237 43 H 3.088171 4.117978 6.093899 6.143287 7.421950 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231741 13.614580 12.742875 11.368147 33 H 11.064290 12.184788 12.158870 11.007397 9.758408 34 H 6.903665 8.188281 8.664690 7.980585 6.655814 35 H 8.074063 8.937164 8.866007 7.918106 6.934161 36 H 6.279604 7.341878 7.314916 6.218858 4.926311 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626682 9.738893 9.746274 8.644139 7.374193 43 H 8.543091 9.755002 9.981911 9.051224 7.732893 31 32 33 34 35 31 C 0.000000 32 H 15.026976 0.000000 33 H 13.448416 4.169070 0.000000 34 H 10.061757 5.527246 6.130944 0.000000 35 H 9.992846 7.849708 7.017671 4.186073 0.000000 36 H 8.633562 6.862105 4.857732 3.968880 5.133711 37 H 6.629228 9.746044 9.767418 4.952516 7.506897 38 H 4.585855 11.765846 11.286064 6.767806 8.398918 39 H 2.674226 14.043826 13.169400 8.954143 9.822067 40 H 2.674246 13.218574 11.182807 8.615302 8.126022 41 H 4.599750 10.742177 8.866478 6.285983 6.313720 42 H 11.053980 5.194374 2.568138 4.800212 6.249697 43 H 11.343240 4.809707 3.514601 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108962 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481132 8.871689 10.715919 8.898187 43 H 3.242770 6.967333 8.596903 10.638618 9.472861 41 42 43 41 H 0.000000 42 H 6.538566 0.000000 43 H 7.079545 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662941257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000009 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1775 1269. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000421 -0.000000082 -0.000001143 2 9 0.000000256 0.000002061 -0.000000073 3 9 0.000000643 0.000001114 0.000001073 4 8 -0.000000254 0.000000749 -0.000000860 5 1 -0.000000232 0.000001191 -0.000000990 6 7 0.000000367 0.000002164 0.000000216 7 7 -0.000000171 0.000001688 -0.000000600 8 7 0.000000172 0.000001293 -0.000000031 9 7 -0.000000128 -0.000000757 -0.000000085 10 7 -0.000000187 -0.000003580 0.000000681 11 6 0.000000129 0.000002359 -0.000000506 12 6 0.000000460 0.000001604 0.000000284 13 6 0.000000081 0.000000613 0.000000019 14 6 0.000000001 0.000000555 -0.000000228 15 6 0.000000206 0.000000950 0.000000233 16 6 0.000000114 0.000001262 -0.000000089 17 6 0.000000303 0.000001754 0.000000221 18 6 0.000000664 0.000001588 0.000000891 19 6 0.000000663 0.000001294 0.000001174 20 6 0.000000366 0.000001228 0.000000855 21 6 0.000000007 0.000000100 0.000000114 22 6 -0.000000164 -0.000000221 -0.000000278 23 6 -0.000000512 -0.000000723 -0.000001033 24 6 -0.000000295 -0.000000959 -0.000000447 25 6 -0.000000291 -0.000001545 -0.000000185 26 6 -0.000000475 -0.000001847 -0.000000625 27 6 -0.000000472 -0.000002414 -0.000000395 28 6 -0.000000234 -0.000002629 0.000000232 29 6 -0.000000014 -0.000002277 0.000000646 30 6 -0.000000064 -0.000001807 0.000000425 31 6 -0.000000231 -0.000003083 0.000000612 32 1 0.000000017 0.000002720 -0.000000770 33 1 0.000000541 0.000001375 0.000000836 34 1 -0.000000086 0.000001278 -0.000000615 35 1 0.000000666 0.000001646 0.000001151 36 1 0.000000171 -0.000000178 0.000000463 37 1 -0.000000700 -0.000000849 -0.000001458 38 1 -0.000000668 -0.000001701 -0.000001109 39 1 -0.000000627 -0.000002613 -0.000000683 40 1 0.000000141 -0.000002458 0.000001189 41 1 0.000000097 -0.000001538 0.000000758 42 1 0.000000248 0.000000409 0.000000469 43 1 -0.000000090 0.000000264 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000044 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= 3.96D-11 DEPred=-7.36D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.47931972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36885 0.63115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64379 0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86327 -0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98108 0.00000 0.00001 -0.00000 0.00001 -2.98107 D22 1.22518 0.00000 0.00001 -0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39752 0.00000 0.00000 -0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00001 0.00000 -0.00000 3.06512 D55 -2.48635 0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91615 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11254 0.00000 0.00000 -0.00000 0.00000 -0.11254 D76 3.01608 0.00000 0.00000 -0.00000 0.00000 3.01608 D77 1.20738 0.00000 0.00000 -0.00000 0.00000 1.20738 D78 -1.94718 -0.00000 0.00000 -0.00000 0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 -0.00000 0.00000 -2.72966 D80 0.39896 0.00000 0.00000 -0.00000 0.00000 0.39896 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D85 -3.11819 0.00000 -0.00000 0.00000 -0.00000 -3.11819 D86 0.02440 0.00000 -0.00000 0.00000 -0.00000 0.02440 D87 0.02598 0.00000 -0.00000 0.00000 -0.00000 0.02598 D88 -3.11461 0.00000 -0.00000 0.00000 -0.00000 -3.11461 D89 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D90 0.00426 0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 -0.00000 0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.881015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662863 5.297856 7.303297 2 9 0 -1.115658 7.886292 3.839834 3 9 0 3.871839 9.625140 3.880082 4 8 0 3.127816 5.625988 4.908678 5 1 0 3.270956 5.387740 3.971070 6 7 0 5.252035 7.466614 0.949490 7 7 0 4.356834 6.058992 2.460689 8 7 0 4.951659 7.099796 3.082313 9 7 0 2.052672 7.546151 8.478878 10 7 0 -0.381737 9.414900 15.449832 11 6 0 4.559865 6.325034 1.182967 12 6 0 5.477010 7.928143 2.168054 13 6 0 4.940470 7.187632 4.534576 14 6 0 3.542870 6.931908 5.064726 15 6 0 2.414129 8.001709 4.925896 16 6 0 1.062392 7.494019 4.595289 17 6 0 0.109781 8.335851 4.151077 18 6 0 0.327101 9.769096 4.247118 19 6 0 1.611727 10.168294 4.193271 20 6 0 2.643276 9.340756 4.360031 21 6 0 3.073863 7.582674 6.296111 22 6 0 2.299744 6.919822 7.366340 23 6 0 1.022799 5.519434 8.877781 24 6 0 1.327065 6.766047 9.352727 25 6 0 0.954272 7.320384 10.668125 26 6 0 0.240992 6.558373 11.603385 27 6 0 -0.105544 7.092118 12.834191 28 6 0 0.262381 8.406717 13.145984 29 6 0 0.975730 9.178363 12.222455 30 6 0 1.316730 8.633827 10.993404 31 6 0 -0.094507 8.965109 14.422082 32 1 0 4.195783 5.673630 0.401758 33 1 0 5.998551 8.836196 2.433838 34 1 0 0.841151 6.442054 4.726842 35 1 0 -0.509982 10.399741 4.541477 36 1 0 3.695242 8.382488 6.686659 37 1 0 0.469841 4.725182 9.357381 38 1 0 -0.047723 5.538382 11.374884 39 1 0 -0.657318 6.498923 13.554527 40 1 0 1.257596 10.195550 12.470307 41 1 0 1.868606 9.222109 10.270235 42 1 0 5.320252 8.165806 4.818334 43 1 0 5.591576 6.411161 4.945007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139626 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826298 4.925289 4.195807 0.000000 5 H 3.701051 5.049987 4.280759 0.977937 0.000000 6 N 7.612918 7.005550 3.892627 4.855449 4.168493 7 N 5.593537 5.932051 3.868760 2.773198 1.977615 8 N 5.646227 6.164799 2.860036 2.972226 2.558474 9 N 2.566861 5.628032 5.364745 4.193959 5.144248 10 N 9.353955 11.733172 12.328675 11.738345 12.701266 11 C 6.848806 6.458175 4.317234 4.052203 3.211436 12 C 6.916419 6.801461 2.896103 4.281314 3.817223 13 C 4.688260 6.135754 2.740762 2.421653 2.518815 14 C 3.348992 4.910509 2.960591 1.379148 1.911669 15 C 3.677942 3.694895 2.419540 2.480665 2.911817 16 C 3.537937 2.338481 3.598081 2.802451 3.115095 17 C 4.645209 1.341892 3.986074 4.126240 4.326291 18 C 5.578214 2.406737 3.566595 5.044503 5.285713 19 C 5.778931 3.573664 2.345466 4.841785 5.065187 20 C 5.095985 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865960 3.262765 2.399271 3.203498 22 C 1.743664 5.003526 4.684466 2.898243 3.849466 23 C 1.713995 5.962879 7.067591 4.494021 5.398830 24 C 2.543326 6.133012 6.678333 4.928692 5.885633 25 C 3.989335 7.157543 7.739614 6.384866 7.345250 26 C 4.701210 7.992284 9.068491 7.349980 8.294776 27 C 6.077617 9.085676 10.119874 8.684348 9.636419 28 C 6.764862 9.422010 10.018467 9.154036 10.116561 29 C 6.303063 8.735657 8.842073 8.410837 9.366016 30 C 4.986522 7.592687 7.623034 7.025029 7.979303 31 C 8.198426 10.685999 11.282788 10.584798 11.547622 32 H 7.361258 6.702808 5.274287 4.631970 3.698246 33 H 7.418199 7.313761 2.690159 4.967030 4.657758 34 H 2.936413 2.588765 4.475947 2.434721 2.754401 35 H 6.195009 2.678912 4.498645 6.013080 6.304048 36 H 3.745098 5.612075 3.074451 3.328886 4.064845 37 H 2.443464 6.553606 8.098393 5.259965 6.107174 38 H 4.422870 7.964305 9.393434 7.204411 8.114973 39 H 6.775225 9.823957 11.130201 9.478394 10.416752 40 H 7.130894 9.243921 8.997311 9.030884 9.970241 41 H 4.923902 7.213896 6.708907 6.577537 7.506561 42 H 5.270358 6.515867 2.260060 3.356429 3.554592 43 H 4.715481 6.955890 3.797528 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142172 0.000000 10 N 15.677854 14.227930 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592497 13 C 3.609396 2.432173 1.454960 4.901575 12.346231 14 C 4.488020 2.864529 2.437793 3.775502 11.376212 15 C 4.914452 3.691272 3.263633 3.600259 10.980310 16 C 5.553891 4.179613 4.191767 4.008196 11.117391 17 C 6.119519 5.106756 5.110174 4.809190 11.360801 18 C 6.358518 5.761505 5.465205 5.082014 11.230704 19 C 5.574319 5.236775 4.669589 5.043460 11.456512 20 C 4.685064 4.160980 3.461661 4.531481 11.495211 21 C 5.774449 4.321815 3.753371 2.410111 9.954337 22 C 7.084558 5.388697 5.041620 1.300413 8.874604 23 C 9.194332 7.251619 7.177809 2.308104 7.767833 24 C 9.301106 7.561720 7.250322 1.377926 6.863754 25 C 10.627513 8.973881 8.577431 2.459727 5.388565 26 C 11.808511 10.038846 9.751523 3.744388 4.831427 27 C 13.041856 11.339740 10.985194 4.881884 3.509013 28 C 13.211166 11.681262 11.179215 5.072238 2.595965 29 C 12.177710 10.791405 10.181879 4.223540 3.509220 30 C 10.850310 9.416965 8.840324 2.836810 4.832661 31 C 14.571950 13.089495 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167724 33 H 2.153213 3.226270 2.128752 7.333259 14.507208 34 H 5.896949 4.200263 4.475866 4.094458 11.194453 35 H 7.396381 6.845267 6.545863 5.496662 10.953473 36 H 6.014777 4.867767 4.026810 2.570903 9.720124 37 H 10.053728 8.028207 8.068579 3.351863 7.735411 38 H 11.853031 9.956607 9.808087 4.102395 5.634195 39 H 13.955065 12.182302 11.894912 5.848328 3.488703 40 H 12.495274 11.265383 10.552926 4.856230 3.489182 41 H 10.070037 8.785533 8.104052 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128547 43 H 4.146495 2.796506 2.086466 5.128381 12.452079 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628708 4.122177 2.682956 1.561347 0.000000 16 C 5.024219 5.056559 3.890636 2.586332 1.481298 17 C 5.714570 5.736354 4.980064 3.819936 2.453980 18 C 6.258344 5.850912 5.294314 4.365695 2.817815 19 C 5.702990 4.905120 4.481224 3.868197 2.423774 20 C 4.781384 3.851011 3.153333 2.666161 1.471652 21 C 5.471207 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671953 23 C 8.507055 8.406088 6.082307 4.783850 4.869793 24 C 8.797185 8.378069 6.037302 4.829519 4.722860 25 C 10.196041 9.647577 7.316272 6.184645 5.963941 26 C 11.282385 10.877391 8.511706 7.334575 7.169004 27 C 12.574000 12.067739 9.713650 8.584938 8.349685 28 C 12.880821 12.162908 9.875578 8.845530 8.506698 29 C 11.952314 11.086729 8.876129 7.929051 7.529495 30 C 10.587404 9.782266 7.545823 6.557549 6.198268 31 C 14.279613 13.501048 11.237135 10.243267 9.869091 32 H 1.080357 3.137543 4.463961 4.873688 5.390924 33 H 3.152845 1.080373 2.872351 4.071641 4.444637 34 H 5.138246 5.499731 4.171004 2.766480 2.224052 35 H 7.320258 6.898261 6.326541 5.359596 3.801153 36 H 5.938966 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328296 7.022082 5.721890 5.844137 38 H 11.212665 10.999970 8.625074 7.392723 7.329266 39 H 13.427759 13.012472 10.638095 9.481865 9.281456 40 H 12.381031 11.361383 9.251323 8.409308 7.941578 41 H 9.910315 8.963273 6.817128 5.928364 5.508986 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901895 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064913 3.639398 2.650409 22 C 3.088602 4.139926 4.662534 4.592854 3.875155 23 C 4.715961 5.577413 6.323501 6.625962 6.135023 24 C 4.820084 5.568054 6.007119 6.186785 5.769623 25 C 6.076280 6.649530 6.900642 7.103983 6.835692 26 C 7.117833 7.662476 8.026882 8.355851 8.122734 27 C 8.330972 8.774378 9.005066 9.331526 9.188241 28 C 8.636401 8.996481 9.002782 9.223609 9.150632 29 C 7.811414 8.161301 8.023446 8.114940 8.038955 30 C 6.503824 6.954348 6.912350 6.977351 6.801552 31 C 10.003418 10.292290 10.215383 10.439706 10.434627 32 H 5.542351 6.151441 6.821021 6.423000 5.614804 33 H 5.553285 6.154418 6.026908 4.910633 3.901624 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391683 4.383881 3.707712 2.727290 37 H 5.540315 6.346036 7.181659 7.589427 7.141488 38 H 7.142813 7.748163 8.297257 8.704333 8.420670 39 H 9.176903 9.611847 9.914180 10.307568 10.173922 40 H 8.327802 8.601486 8.286648 8.284654 8.272083 41 H 5.986759 6.428298 6.241263 6.155546 5.961937 42 H 4.316296 5.255773 5.275261 4.260730 2.959180 43 H 4.669945 5.863858 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296551 7.324845 9.051771 9.462704 10.891166 33 H 5.004226 6.456256 8.791099 8.601123 9.774760 34 H 2.957807 3.053310 4.256115 4.662606 6.006922 35 H 4.884522 5.290014 6.705993 6.302904 7.011583 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202063 7.348236 43 H 3.088172 4.117979 6.093899 6.143288 7.421952 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231739 13.614577 12.742872 11.368143 33 H 11.064292 12.184791 12.158872 11.007399 9.758411 34 H 6.903664 8.188280 8.664689 7.980584 6.655813 35 H 8.074071 8.937172 8.866016 7.918114 6.934169 36 H 6.279604 7.341878 7.314916 6.218858 4.926311 37 H 2.908177 4.245192 5.286800 5.319342 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626682 9.738892 9.746273 8.644139 7.374193 43 H 8.543092 9.755004 9.981913 9.051226 7.732895 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061756 5.527240 6.130951 0.000000 35 H 9.992855 7.849689 7.017679 4.186072 0.000000 36 H 8.633563 6.862102 4.857734 3.968879 5.133715 37 H 6.629228 9.746044 9.767421 4.952516 7.506903 38 H 4.585855 11.765845 11.286067 6.767805 8.398925 39 H 2.674226 14.043825 13.169403 8.954142 9.822075 40 H 2.674246 13.218570 11.182809 8.615301 8.126031 41 H 4.599750 10.742173 8.866481 6.285982 6.313728 42 H 11.053980 5.194374 2.568139 4.800212 6.249699 43 H 11.343242 4.809709 3.514598 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108963 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481131 8.871688 10.715918 8.898187 43 H 3.242771 6.967333 8.596903 10.638619 9.472863 41 42 43 41 H 0.000000 42 H 6.538567 0.000000 43 H 7.079547 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276401 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663728697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1678 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1775 1269. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000437 -0.000000081 -0.000001166 2 9 0.000000285 0.000002089 -0.000000052 3 9 0.000000734 0.000001121 0.000000986 4 8 -0.000000271 0.000000723 -0.000000845 5 1 -0.000000213 0.000001202 -0.000000985 6 7 0.000000277 0.000002195 0.000000367 7 7 -0.000000049 0.000001421 -0.000000641 8 7 0.000000179 0.000001422 0.000000035 9 7 -0.000000100 -0.000000800 -0.000000101 10 7 -0.000000181 -0.000003588 0.000000671 11 6 0.000000253 0.000002393 -0.000000538 12 6 0.000000343 0.000001694 0.000000053 13 6 0.000000095 0.000000579 0.000000039 14 6 -0.000000029 0.000000504 -0.000000256 15 6 0.000000262 0.000000895 0.000000286 16 6 0.000000078 0.000001252 -0.000000153 17 6 0.000000244 0.000001697 0.000000215 18 6 0.000000754 0.000001721 0.000000924 19 6 0.000000650 0.000001177 0.000001223 20 6 0.000000208 0.000001359 0.000000847 21 6 -0.000000026 0.000000115 0.000000124 22 6 -0.000000159 -0.000000197 -0.000000245 23 6 -0.000000530 -0.000000720 -0.000001043 24 6 -0.000000277 -0.000000925 -0.000000438 25 6 -0.000000291 -0.000001550 -0.000000186 26 6 -0.000000469 -0.000001841 -0.000000643 27 6 -0.000000495 -0.000002499 -0.000000415 28 6 -0.000000220 -0.000002638 0.000000193 29 6 0.000000033 -0.000002234 0.000000582 30 6 -0.000000068 -0.000001823 0.000000416 31 6 -0.000000267 -0.000003033 0.000000723 32 1 0.000000057 0.000002694 -0.000000739 33 1 0.000000477 0.000001386 0.000000856 34 1 -0.000000075 0.000001263 -0.000000634 35 1 0.000000659 0.000001628 0.000001192 36 1 0.000000181 -0.000000161 0.000000468 37 1 -0.000000705 -0.000000851 -0.000001460 38 1 -0.000000670 -0.000001691 -0.000001101 39 1 -0.000000631 -0.000002612 -0.000000671 40 1 0.000000141 -0.000002450 0.000001200 41 1 0.000000090 -0.000001541 0.000000770 42 1 0.000000254 0.000000448 0.000000477 43 1 -0.000000092 0.000000260 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003588 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 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= -2.50D-11 DEPred=-6.88D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.06786531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72523 0.27477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64378 -0.00000 0.00000 0.00001 0.00001 1.64379 D7 2.86326 0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82767 D21 -2.98107 -0.00000 -0.00000 -0.00001 -0.00001 -2.98108 D22 1.22519 -0.00000 -0.00000 -0.00001 -0.00001 1.22518 D23 2.30569 -0.00000 -0.00000 -0.00001 -0.00001 2.30567 D24 0.15227 -0.00000 -0.00000 -0.00001 -0.00001 0.15226 D25 -1.92466 -0.00000 -0.00000 -0.00001 -0.00001 -1.92467 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96570 D34 0.81832 -0.00000 -0.00000 -0.00001 -0.00001 0.81831 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00001 -0.48578 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00001 1.61641 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28796 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27983 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82526 -0.00000 -0.00000 -0.00001 -0.00001 -0.82527 D53 0.05978 0.00000 0.00000 0.00001 0.00001 0.05979 D54 3.06512 0.00000 0.00000 0.00001 0.00001 3.06513 D55 -2.48636 0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51899 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05115 0.00000 0.00000 0.00001 0.00001 -2.05114 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20717 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43676 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00001 2.74809 D74 -0.25174 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 0.00000 0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 0.00000 0.00000 3.01608 D77 1.20738 0.00000 -0.00000 0.00000 0.00000 1.20738 D78 -1.94718 0.00000 -0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 -0.00000 -0.00000 0.00000 0.00000 -2.72966 D80 0.39896 -0.00000 -0.00000 0.00000 0.00000 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11819 -0.00000 0.00000 0.00000 0.00000 -3.11818 D86 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02441 D87 0.02598 -0.00000 0.00000 0.00001 0.00001 0.02599 D88 -3.11461 -0.00000 0.00000 0.00001 0.00001 -3.11461 D89 -3.13903 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.334304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662862 5.297857 7.303294 2 9 0 -1.115663 7.886306 3.839850 3 9 0 3.871836 9.625140 3.880070 4 8 0 3.127815 5.625989 4.908675 5 1 0 3.270960 5.387739 3.971068 6 7 0 5.252034 7.466605 0.949487 7 7 0 4.356849 6.058978 2.460691 8 7 0 4.951661 7.099792 3.082311 9 7 0 2.052673 7.546151 8.478876 10 7 0 -0.381741 9.414898 15.449829 11 6 0 4.559877 6.325017 1.182968 12 6 0 5.477002 7.928142 2.168049 13 6 0 4.940470 7.187633 4.534574 14 6 0 3.542870 6.931909 5.064724 15 6 0 2.414130 8.001711 4.925895 16 6 0 1.062390 7.494024 4.595291 17 6 0 0.109778 8.335860 4.151089 18 6 0 0.327102 9.769105 4.247136 19 6 0 1.611728 10.168299 4.193282 20 6 0 2.643277 9.340759 4.360031 21 6 0 3.073864 7.582674 6.296110 22 6 0 2.299744 6.919822 7.366338 23 6 0 1.022799 5.519434 8.877778 24 6 0 1.327065 6.766047 9.352725 25 6 0 0.954271 7.320384 10.668123 26 6 0 0.240996 6.558370 11.603385 27 6 0 -0.105541 7.092115 12.834190 28 6 0 0.262379 8.406716 13.145982 29 6 0 0.975724 9.178364 12.222451 30 6 0 1.316725 8.633828 10.993401 31 6 0 -0.094510 8.965108 14.422079 32 1 0 4.195804 5.673606 0.401761 33 1 0 5.998532 8.836202 2.433829 34 1 0 0.841149 6.442059 4.726839 35 1 0 -0.509978 10.399750 4.541504 36 1 0 3.695244 8.382487 6.686659 37 1 0 0.469840 4.725183 9.357377 38 1 0 -0.047715 5.538378 11.374884 39 1 0 -0.657312 6.498918 13.554527 40 1 0 1.257586 10.195553 12.470302 41 1 0 1.868598 9.222112 10.270230 42 1 0 5.320249 8.165809 4.818329 43 1 0 5.591576 6.411164 4.945008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139622 0.000000 3 F 5.943349 5.282074 0.000000 4 O 2.826297 4.925294 4.195808 0.000000 5 H 3.701052 5.050002 4.280759 0.977937 0.000000 6 N 7.612915 7.005563 3.892626 4.855445 4.168488 7 N 5.593538 5.932081 3.868770 2.773199 1.977614 8 N 5.646226 6.164811 2.860039 2.972224 2.558471 9 N 2.566860 5.628021 5.364752 4.193959 5.144249 10 N 9.353955 11.733152 12.328684 11.738345 12.701267 11 C 6.848806 6.458204 4.317241 4.052201 3.211433 12 C 6.916415 6.801463 2.896097 4.281311 3.817217 13 C 4.688260 6.135758 2.740765 2.421653 2.518814 14 C 3.348992 4.910511 2.960594 1.379148 1.911669 15 C 3.677942 3.694895 2.419540 2.480665 2.911821 16 C 3.537936 2.338481 3.598080 2.802453 3.115104 17 C 4.645205 1.341892 3.986072 4.126243 4.326303 18 C 5.578209 2.406738 3.566595 5.044505 5.285725 19 C 5.778927 3.573663 2.345466 4.841785 5.065194 20 C 5.095985 4.063946 1.349293 3.786199 4.021399 21 C 2.868054 4.865957 3.262771 2.399271 3.203499 22 C 1.743664 5.003520 4.684472 2.898243 3.849467 23 C 1.713995 5.962870 7.067596 4.494021 5.398831 24 C 2.543326 6.133000 6.678340 4.928692 5.885634 25 C 3.989335 7.157528 7.739622 6.384865 7.345251 26 C 4.701210 7.992272 9.068499 7.349979 8.294776 27 C 6.077617 9.085662 10.119882 8.684348 9.636420 28 C 6.764862 9.421991 10.018476 9.154036 10.116562 29 C 6.303063 8.735635 8.842081 8.410837 9.366017 30 C 4.986522 7.592667 7.623042 7.025029 7.979304 31 C 8.198427 10.685979 11.282797 10.584798 11.547623 32 H 7.361258 6.702848 5.274297 4.631969 3.698244 33 H 7.418194 7.313752 2.690143 4.967026 4.657752 34 H 2.936414 2.588766 4.475945 2.434723 2.754409 35 H 6.195000 2.678913 4.498645 6.013081 6.304058 36 H 3.745098 5.612071 3.074461 3.328886 4.064845 37 H 2.443464 6.553597 8.098398 5.259965 6.107174 38 H 4.422870 7.964297 9.393442 7.204410 8.114973 39 H 6.775225 9.823945 11.130210 9.478394 10.416752 40 H 7.130894 9.243898 8.997320 9.030884 9.970242 41 H 4.923902 7.213874 6.708915 6.577537 7.506562 42 H 5.270358 6.515866 2.260061 3.356429 3.554590 43 H 4.715481 6.955895 3.797531 2.586106 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613582 6.142173 0.000000 10 N 15.677857 14.227935 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810731 15.411368 12 C 1.322316 2.198671 1.340903 7.190166 14.592498 13 C 3.609396 2.432173 1.454960 4.901574 12.346232 14 C 4.488019 2.864534 2.437794 3.775502 11.376213 15 C 4.914454 3.691287 3.263637 3.600259 10.980309 16 C 5.553895 4.179633 4.191773 4.008192 11.117386 17 C 6.119531 5.106785 5.110184 4.809181 11.360785 18 C 6.358533 5.761535 5.465217 5.082002 11.230684 19 C 5.574333 5.236800 4.669598 5.043452 11.456500 20 C 4.685070 4.160999 3.461667 4.531480 11.495210 21 C 5.774450 4.321821 3.753372 2.410111 9.954337 22 C 7.084558 5.388701 5.041621 1.300413 8.874604 23 C 9.194330 7.251621 7.177808 2.308104 7.767833 24 C 9.301105 7.561723 7.250322 1.377926 6.863754 25 C 10.627513 8.973885 8.577432 2.459727 5.388565 26 C 11.808511 10.038849 9.751523 3.744388 4.831427 27 C 13.041856 11.339743 10.985195 4.881884 3.509014 28 C 13.211167 11.681267 11.179217 5.072238 2.595965 29 C 12.177712 10.791410 10.181881 4.223540 3.509220 30 C 10.850312 9.416971 8.840326 2.836811 4.832661 31 C 14.571952 13.089500 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563832 16.167731 33 H 2.153213 3.226270 2.128752 7.333255 14.507206 34 H 5.896948 4.200277 4.475869 4.094458 11.194451 35 H 7.396398 6.845297 6.545875 5.496644 10.953444 36 H 6.014780 4.867773 4.026812 2.570903 9.720125 37 H 10.053725 8.028208 8.068578 3.351863 7.735412 38 H 11.853029 9.956608 9.808086 4.102395 5.634195 39 H 13.955064 12.182305 11.894913 5.848329 3.488703 40 H 12.495277 11.265389 10.552929 4.856230 3.489182 41 H 10.070039 8.785540 8.104055 2.460016 5.650614 42 H 3.932109 3.305350 2.070268 4.945770 12.128549 43 H 4.146496 2.796501 2.086466 5.128378 12.452076 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058405 3.622717 1.516490 0.000000 15 C 4.628718 4.122173 2.682955 1.561346 0.000000 16 C 5.024235 5.056556 3.890638 2.586333 1.481298 17 C 5.714597 5.736356 4.980067 3.819938 2.453980 18 C 6.258374 5.850916 5.294316 4.365695 2.817815 19 C 5.703016 4.905122 4.481225 3.868196 2.423773 20 C 4.781400 3.851010 3.153333 2.666162 1.471652 21 C 5.471212 4.789082 2.596784 1.469617 1.577444 22 C 6.610299 6.175264 3.881243 2.615900 2.671952 23 C 8.507055 8.406085 6.082307 4.783850 4.869793 24 C 8.797187 8.378067 6.037301 4.829519 4.722859 25 C 10.196044 9.647576 7.316272 6.184645 5.963940 26 C 11.282388 10.877389 8.511705 7.334575 7.169004 27 C 12.574002 12.067738 9.713649 8.584939 8.349685 28 C 12.880825 12.162908 9.875578 8.845530 8.506697 29 C 11.952319 11.086730 8.876130 7.929052 7.529493 30 C 10.587409 9.782267 7.545824 6.557550 6.198266 31 C 14.279617 13.501049 11.237136 10.243268 9.869090 32 H 1.080357 3.137543 4.463960 4.873691 5.390938 33 H 3.152845 1.080373 2.872351 4.071636 4.444626 34 H 5.138255 5.499726 4.171005 2.766480 2.224052 35 H 7.320290 6.898266 6.326541 5.359595 3.801152 36 H 5.938971 4.878414 2.758575 2.181300 2.210550 37 H 9.279485 9.328293 7.022081 5.721890 5.844137 38 H 11.212665 10.999968 8.625073 7.392723 7.329267 39 H 13.427761 13.012470 10.638095 9.481865 9.281457 40 H 12.381037 11.361384 9.251324 8.409309 7.941575 41 H 9.910321 8.963274 6.817130 5.928365 5.508984 42 H 4.145182 2.665529 1.087004 2.177682 2.912735 43 H 3.901893 3.166362 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332937 0.000000 21 C 2.635653 3.735533 4.064908 3.639393 2.650409 22 C 3.088600 4.139920 4.662526 4.592848 3.875155 23 C 4.715958 5.577405 6.323491 6.625955 6.135023 24 C 4.820081 5.568044 6.007106 6.186777 5.769623 25 C 6.076276 6.649518 6.900627 7.103973 6.835691 26 C 7.117830 7.662467 8.026869 8.355843 8.122734 27 C 8.330969 8.774367 9.005052 9.331517 9.188241 28 C 8.636396 8.996466 9.002763 9.223597 9.150630 29 C 7.811407 8.161284 8.023425 8.114927 8.038952 30 C 6.503817 6.954332 6.912329 6.977338 6.801550 31 C 10.003413 10.292275 10.215363 10.439694 10.434625 32 H 5.542373 6.151476 6.821061 6.423032 5.614824 33 H 5.553274 6.154408 6.026898 4.910622 3.901611 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391680 4.383875 3.707707 2.727291 37 H 5.540312 6.346028 7.181650 7.589420 7.141487 38 H 7.142812 7.748157 8.297249 8.704328 8.420671 39 H 9.176901 9.611838 9.914168 10.307561 10.173923 40 H 8.327794 8.601466 8.286623 8.284638 8.272080 41 H 5.986751 6.428279 6.241239 6.155530 5.961933 42 H 4.316295 5.255772 5.275257 4.260726 2.959176 43 H 4.669948 5.863862 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296557 7.324849 9.051772 9.462707 10.891170 33 H 5.004221 6.456251 8.791094 8.601119 9.774756 34 H 2.957808 3.053311 4.256116 4.662606 6.006921 35 H 4.884514 5.290002 6.705979 6.302886 7.011560 36 H 1.085515 2.132785 4.487765 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476921 6.202064 7.348238 43 H 3.088169 4.117976 6.093898 6.143286 7.421949 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912165 13.231743 13.614583 12.742879 11.368150 33 H 11.064289 12.184788 12.158870 11.007397 9.758408 34 H 6.903665 8.188280 8.664687 7.980581 6.655810 35 H 8.074052 8.937150 8.865988 7.918083 6.934139 36 H 6.279604 7.341878 7.314916 6.218859 4.926312 37 H 2.908177 4.245192 5.286800 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626683 9.738893 9.746275 8.644142 7.374195 43 H 8.543088 9.755000 9.981911 9.051225 7.732894 31 32 33 34 35 31 C 0.000000 32 H 15.026979 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061755 5.527254 6.130939 0.000000 35 H 9.992826 7.849732 7.017669 4.186073 0.000000 36 H 8.633564 6.862108 4.857731 3.968880 5.133705 37 H 6.629228 9.746043 9.767416 4.952516 7.506890 38 H 4.585855 11.765847 11.286063 6.767808 8.398911 39 H 2.674226 14.043828 13.169399 8.954144 9.822056 40 H 2.674246 13.218578 11.182808 8.615297 8.125996 41 H 4.599750 10.742181 8.866479 6.285978 6.313695 42 H 11.053982 5.194374 2.568138 4.800211 6.249694 43 H 11.343240 4.809705 3.514604 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532987 6.343169 4.959135 4.302033 0.000000 41 H 4.108964 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481132 8.871688 10.715919 8.898190 43 H 3.242767 6.967332 8.596899 10.638615 9.472862 41 42 43 41 H 0.000000 42 H 6.538570 0.000000 43 H 7.079547 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3661798022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1678 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1991 1905. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000457 -0.000000095 -0.000001091 2 9 0.000000213 0.000002051 -0.000000083 3 9 0.000000463 0.000001111 0.000001133 4 8 -0.000000214 0.000000817 -0.000000917 5 1 -0.000000245 0.000001147 -0.000000970 6 7 0.000000405 0.000002261 -0.000000023 7 7 0.000000025 0.000001902 -0.000000523 8 7 0.000000095 0.000001201 -0.000000176 9 7 -0.000000127 -0.000000686 0.000000045 10 7 -0.000000188 -0.000003566 0.000000700 11 6 0.000000006 0.000002145 -0.000000389 12 6 0.000000404 0.000001568 0.000000688 13 6 0.000000059 0.000000627 -0.000000052 14 6 0.000000010 0.000000674 -0.000000208 15 6 0.000000149 0.000000922 0.000000108 16 6 0.000000166 0.000001352 -0.000000086 17 6 0.000000390 0.000001752 0.000000253 18 6 0.000000360 0.000001394 0.000000917 19 6 0.000000730 0.000001633 0.000001126 20 6 0.000000711 0.000000926 0.000000900 21 6 0.000000080 0.000000091 0.000000071 22 6 -0.000000166 -0.000000275 -0.000000367 23 6 -0.000000502 -0.000000688 -0.000001023 24 6 -0.000000335 -0.000001052 -0.000000471 25 6 -0.000000288 -0.000001534 -0.000000188 26 6 -0.000000476 -0.000001856 -0.000000631 27 6 -0.000000450 -0.000002282 -0.000000335 28 6 -0.000000241 -0.000002631 0.000000256 29 6 -0.000000075 -0.000002312 0.000000755 30 6 -0.000000065 -0.000001821 0.000000429 31 6 -0.000000195 -0.000003155 0.000000461 32 1 0.000000029 0.000002697 -0.000000834 33 1 0.000000534 0.000001414 0.000000810 34 1 -0.000000086 0.000001309 -0.000000620 35 1 0.000000707 0.000001648 0.000001149 36 1 0.000000168 -0.000000191 0.000000460 37 1 -0.000000694 -0.000000823 -0.000001472 38 1 -0.000000671 -0.000001713 -0.000001120 39 1 -0.000000620 -0.000002614 -0.000000706 40 1 0.000000147 -0.000002476 0.000001174 41 1 0.000000112 -0.000001527 0.000000741 42 1 0.000000235 0.000000360 0.000000463 43 1 -0.000000106 0.000000295 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000041 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.41D-11 DEPred=-9.33D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.03615148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89810 -0.00000 0.00000 -0.00001 -0.00001 -0.89811 D6 1.64379 -0.00000 0.00000 -0.00001 -0.00001 1.64378 D7 2.86327 0.00000 0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82767 0.00000 0.00000 0.00002 0.00002 -0.82765 D21 -2.98108 0.00000 0.00000 0.00002 0.00002 -2.98106 D22 1.22518 0.00000 0.00000 0.00002 0.00002 1.22520 D23 2.30567 0.00000 0.00000 0.00002 0.00002 2.30570 D24 0.15226 0.00000 0.00000 0.00002 0.00002 0.15228 D25 -1.92467 0.00000 0.00000 0.00002 0.00002 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20837 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81831 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48578 -0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86350 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61641 0.00000 0.00000 0.00001 0.00001 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87682 D51 2.30127 0.00000 0.00000 0.00002 0.00002 2.30129 D52 -0.82527 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05979 -0.00000 0.00000 -0.00002 -0.00002 0.05977 D54 3.06513 -0.00000 0.00000 -0.00002 -0.00002 3.06511 D55 -2.48635 -0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 0.00000 -0.00002 -0.00002 1.22668 D58 -2.05114 -0.00000 0.00000 -0.00002 -0.00002 -2.05116 D59 -0.20717 -0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11254 0.00000 0.00000 -0.00000 -0.00000 -0.11255 D76 3.01608 0.00000 0.00000 -0.00001 -0.00001 3.01607 D77 1.20738 -0.00000 0.00000 -0.00000 -0.00000 1.20738 D78 -1.94718 -0.00000 0.00000 -0.00000 -0.00000 -1.94719 D79 -2.72966 0.00000 0.00000 -0.00000 -0.00000 -2.72966 D80 0.39896 0.00000 0.00000 -0.00000 -0.00000 0.39895 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 0.00000 0.00000 -0.00003 -0.00003 -3.11822 D86 0.02441 -0.00000 0.00000 -0.00003 -0.00003 0.02437 D87 0.02599 -0.00000 0.00000 -0.00004 -0.00004 0.02595 D88 -3.11461 -0.00000 0.00000 -0.00004 -0.00004 -3.11464 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00157 D92 -3.13833 0.00000 0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.003893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662865 5.297858 7.303300 2 9 0 -1.115656 7.886266 3.839812 3 9 0 3.871833 9.625143 3.880086 4 8 0 3.127821 5.625989 4.908683 5 1 0 3.270960 5.387741 3.971074 6 7 0 5.252040 7.466620 0.949495 7 7 0 4.356828 6.059003 2.460692 8 7 0 4.951658 7.099804 3.082317 9 7 0 2.052668 7.546155 8.478879 10 7 0 -0.381723 9.414896 15.449841 11 6 0 4.559862 6.325043 1.182971 12 6 0 5.477016 7.928147 2.168059 13 6 0 4.940469 7.187639 4.534580 14 6 0 3.542869 6.931911 5.064729 15 6 0 2.414124 8.001708 4.925894 16 6 0 1.062391 7.494009 4.595284 17 6 0 0.109779 8.335833 4.151060 18 6 0 0.327091 9.769080 4.247091 19 6 0 1.611714 10.168285 4.193250 20 6 0 2.643267 9.340754 4.360025 21 6 0 3.073857 7.582678 6.296112 22 6 0 2.299741 6.919825 7.366341 23 6 0 1.022802 5.519435 8.877784 24 6 0 1.327064 6.766049 9.352729 25 6 0 0.954272 7.320386 10.668128 26 6 0 0.240966 6.558384 11.603376 27 6 0 -0.105566 7.092128 12.834184 28 6 0 0.262388 8.406716 13.145990 29 6 0 0.975763 9.178352 12.222473 30 6 0 1.316759 8.633818 10.993420 31 6 0 -0.094496 8.965107 14.422090 32 1 0 4.195778 5.673642 0.401761 33 1 0 5.998560 8.836198 2.433844 34 1 0 0.841154 6.442045 4.726844 35 1 0 -0.509998 10.399723 4.541439 36 1 0 3.695233 8.382496 6.686658 37 1 0 0.469850 4.725181 9.357386 38 1 0 -0.047774 5.538403 11.374864 39 1 0 -0.657361 6.498941 13.554510 40 1 0 1.257651 10.195530 12.470335 41 1 0 1.868655 9.222092 10.270259 42 1 0 5.320248 8.165815 4.818338 43 1 0 5.591576 6.411169 4.945011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943343 5.282079 0.000000 4 O 2.826297 4.925284 4.195807 0.000000 5 H 3.701051 5.049976 4.280759 0.977937 0.000000 6 N 7.612919 7.005540 3.892629 4.855450 4.168496 7 N 5.593534 5.932026 3.868753 2.773196 1.977614 8 N 5.646226 6.164789 2.860034 2.972226 2.558475 9 N 2.566860 5.628045 5.364741 4.193959 5.144248 10 N 9.353955 11.733206 12.328673 11.738344 12.701266 11 C 6.848805 6.458152 4.317230 4.052204 3.211437 12 C 6.916420 6.801458 2.896108 4.281316 3.817225 13 C 4.688259 6.135750 2.740760 2.421652 2.518816 14 C 3.348991 4.910506 2.960590 1.379148 1.911669 15 C 3.677942 3.694895 2.419539 2.480665 2.911816 16 C 3.537937 2.338481 3.598083 2.802448 3.115089 17 C 4.645212 1.341893 3.986075 4.126236 4.326282 18 C 5.578219 2.406737 3.566596 5.044501 5.285705 19 C 5.778935 3.573665 2.345466 4.841785 5.065182 20 C 5.095985 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865963 3.262760 2.399271 3.203498 22 C 1.743664 5.003533 4.684462 2.898243 3.849466 23 C 1.713995 5.962889 7.067588 4.494021 5.398830 24 C 2.543326 6.133027 6.678329 4.928692 5.885633 25 C 3.989335 7.157564 7.739611 6.384865 7.345250 26 C 4.701211 7.992285 9.068485 7.349980 8.294776 27 C 6.077617 9.085684 10.119868 8.684349 9.636419 28 C 6.764862 9.422039 10.018465 9.154036 10.116560 29 C 6.303063 8.735704 8.842073 8.410836 9.366015 30 C 4.986522 7.592732 7.623034 7.025027 7.979302 31 C 8.198427 10.686031 11.282786 10.584798 11.547622 32 H 7.361257 6.702778 5.274282 4.631971 3.698247 33 H 7.418201 7.313767 2.690171 4.967033 4.657761 34 H 2.936410 2.588764 4.475950 2.434719 2.754397 35 H 6.195017 2.678912 4.498645 6.013079 6.304040 36 H 3.745098 5.612078 3.074444 3.328886 4.064844 37 H 2.443464 6.553618 8.098391 5.259965 6.107173 38 H 4.422870 7.964285 9.393426 7.204413 8.114973 39 H 6.775225 9.823953 11.130194 9.478395 10.416752 40 H 7.130894 9.243983 8.997315 9.030882 9.970240 41 H 4.923902 7.213958 6.708911 6.577534 7.506560 42 H 5.270356 6.515866 2.260058 3.356428 3.554593 43 H 4.715481 6.955885 3.797526 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142170 0.000000 10 N 15.677854 14.227925 13.666026 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592497 13 C 3.609396 2.432173 1.454960 4.901574 12.346227 14 C 4.488021 2.864525 2.437793 3.775502 11.376211 15 C 4.914452 3.691262 3.263631 3.600261 10.980315 16 C 5.553889 4.179598 4.191761 4.008201 11.117404 17 C 6.119510 5.106733 5.110164 4.809202 11.360828 18 C 6.358505 5.761481 5.465195 5.082030 11.230738 19 C 5.574309 5.236755 4.669580 5.043473 11.456537 20 C 4.685060 4.160966 3.461656 4.531485 11.495220 21 C 5.774449 4.321810 3.753369 2.410111 9.954337 22 C 7.084558 5.388693 5.041619 1.300413 8.874604 23 C 9.194333 7.251616 7.177807 2.308104 7.767833 24 C 9.301106 7.561716 7.250320 1.377926 6.863754 25 C 10.627513 8.973877 8.577429 2.459727 5.388565 26 C 11.808511 10.038843 9.751523 3.744388 4.831427 27 C 13.041856 11.339737 10.985194 4.881884 3.509014 28 C 13.211166 11.681258 11.179212 5.072238 2.595965 29 C 12.177709 10.791399 10.181874 4.223540 3.509220 30 C 10.850310 9.416960 8.840319 2.836810 4.832661 31 C 14.571950 13.089490 12.551234 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167721 33 H 2.153214 3.226270 2.128753 7.333262 14.507208 34 H 5.896951 4.200253 4.475864 4.094459 11.194460 35 H 7.396367 6.845242 6.545853 5.496684 10.953519 36 H 6.014775 4.867762 4.026807 2.570903 9.720123 37 H 10.053729 8.028205 8.068577 3.351863 7.735412 38 H 11.853032 9.956605 9.808090 4.102396 5.634195 39 H 13.955065 12.182300 11.894913 5.848329 3.488703 40 H 12.495273 11.265376 10.552919 4.856230 3.489182 41 H 10.070036 8.785526 8.104044 2.460014 5.650614 42 H 3.932108 3.305348 2.070268 4.945767 12.128542 43 H 4.146493 2.796509 2.086466 5.128381 12.452074 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058400 3.622721 1.516490 0.000000 15 C 4.628701 4.122180 2.682956 1.561348 0.000000 16 C 5.024208 5.056561 3.890634 2.586330 1.481298 17 C 5.714549 5.736352 4.980061 3.819935 2.453980 18 C 6.258320 5.850908 5.294312 4.365694 2.817815 19 C 5.702970 4.905117 4.481223 3.868198 2.423775 20 C 4.781372 3.851013 3.153333 2.666161 1.471652 21 C 5.471203 4.789085 2.596784 1.469616 1.577444 22 C 6.610294 6.175267 3.881242 2.615900 2.671953 23 C 8.507054 8.406089 6.082306 4.783850 4.869794 24 C 8.797183 8.378070 6.037300 4.829518 4.722861 25 C 10.196039 9.647578 7.316270 6.184645 5.963943 26 C 11.282383 10.877393 8.511708 7.334575 7.169001 27 C 12.573997 12.067740 9.713651 8.584939 8.349684 28 C 12.880818 12.162908 9.875575 8.845529 8.506702 29 C 11.952312 11.086727 8.876122 7.929049 7.529504 30 C 10.587402 9.782265 7.545815 6.557547 6.198278 31 C 14.279610 13.501048 11.237131 10.243266 9.869096 32 H 1.080357 3.137543 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138241 5.499736 4.171002 2.766478 2.224052 35 H 7.320233 6.898257 6.326541 5.359597 3.801154 36 H 5.938962 4.878413 2.758575 2.181299 2.210549 37 H 9.279485 9.328297 7.022080 5.721889 5.844139 38 H 11.212662 10.999974 8.625081 7.392725 7.329258 39 H 13.427757 13.012474 10.638099 9.481866 9.281452 40 H 12.381029 11.361380 9.251312 8.409306 7.941592 41 H 9.910313 8.963270 6.817115 5.928361 5.509003 42 H 4.145181 2.665528 1.087004 2.177682 2.912740 43 H 3.901897 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064918 3.639403 2.650410 22 C 3.088604 4.139933 4.662544 4.592862 3.875157 23 C 4.715964 5.577422 6.323512 6.625971 6.135026 24 C 4.820089 5.568067 6.007135 6.186797 5.769627 25 C 6.076287 6.649548 6.900665 7.104000 6.835698 26 C 7.117829 7.662477 8.026887 8.355855 8.122732 27 C 8.330972 8.774384 9.005077 9.331534 9.188241 28 C 8.636412 8.996504 9.002812 9.223631 9.150640 29 C 7.811435 8.161340 8.023493 8.114975 8.038970 30 C 6.503846 6.954386 6.912396 6.977385 6.801568 31 C 10.003431 10.292316 10.215415 10.439730 10.434636 32 H 5.542336 6.151414 6.820991 6.422974 5.614789 33 H 5.553293 6.154425 6.026914 4.910640 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391687 4.383888 3.707718 2.727290 37 H 5.540319 6.346046 7.181672 7.589436 7.141490 38 H 7.142798 7.748147 8.297246 8.704326 8.420661 39 H 9.176897 9.611845 9.914182 10.307569 10.173918 40 H 8.327831 8.601536 8.286709 8.284699 8.272105 41 H 5.986792 6.428351 6.241327 6.155594 5.961961 42 H 4.316297 5.255774 5.275263 4.260733 2.959182 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296547 7.324842 9.051770 9.462701 10.891163 33 H 5.004230 6.456259 8.791101 8.601126 9.774762 34 H 2.957805 3.053309 4.256115 4.662607 6.006924 35 H 4.884530 5.290027 6.706010 6.302927 7.011613 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846381 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464755 3.730819 4.045259 2.677187 2.147296 42 H 2.751387 4.143461 6.476918 6.202061 7.348233 43 H 3.088174 4.117979 6.093899 6.143288 7.421950 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231735 13.614574 12.742870 11.368142 33 H 11.064297 12.184794 12.158874 11.007399 9.758411 34 H 6.903656 8.188275 8.664694 7.980599 6.655828 35 H 8.074081 8.937190 8.866057 7.918176 6.934228 36 H 6.279607 7.341880 7.314915 6.218855 4.926307 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147163 1.083337 42 H 8.626684 9.738893 9.746269 8.644130 7.374184 43 H 8.543099 9.755008 9.981909 9.051215 7.732884 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448420 4.169070 0.000000 34 H 10.061763 5.527231 6.130959 0.000000 35 H 9.992899 7.849656 7.017685 4.186072 0.000000 36 H 8.633562 6.862097 4.857735 3.968878 5.133725 37 H 6.629229 9.746043 9.767423 4.952516 7.506922 38 H 4.585855 11.765841 11.286073 6.767786 8.398915 39 H 2.674227 14.043820 13.169407 8.954132 9.822081 40 H 2.674246 13.218569 11.182807 8.615323 8.126111 41 H 4.599750 10.742172 8.866479 6.286007 6.313809 42 H 11.053975 5.194374 2.568139 4.800212 6.249703 43 H 11.343238 4.809711 3.514593 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639144 2.235952 0.000000 39 H 8.346272 4.693898 2.458676 0.000000 40 H 6.532980 6.343170 4.959135 4.302032 0.000000 41 H 4.108955 4.797104 4.296791 4.958086 2.482185 42 H 2.485607 7.481128 8.871695 10.715921 8.898174 43 H 3.242774 6.967331 8.596918 10.638628 9.472846 41 42 43 41 H 0.000000 42 H 6.538552 0.000000 43 H 7.079527 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662812054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000034 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2449 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2338 42. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000520 -0.000000107 -0.000001086 2 9 0.000000353 0.000002151 -0.000000021 3 9 0.000000584 0.000001080 0.000001054 4 8 -0.000000273 0.000000658 -0.000000836 5 1 -0.000000247 0.000001242 -0.000000957 6 7 0.000000261 0.000002241 0.000000166 7 7 0.000000011 0.000001501 -0.000000703 8 7 0.000000236 0.000001278 0.000000206 9 7 -0.000000047 -0.000000671 -0.000000074 10 7 -0.000000229 -0.000003498 0.000000829 11 6 0.000000287 0.000002454 -0.000000464 12 6 0.000000233 0.000001645 -0.000000090 13 6 0.000000051 0.000000551 0.000000030 14 6 -0.000000002 0.000000758 -0.000000164 15 6 0.000000314 0.000000797 0.000000328 16 6 0.000000117 0.000001272 -0.000000153 17 6 0.000000054 0.000001568 0.000000135 18 6 0.000000881 0.000002047 0.000000921 19 6 0.000000591 0.000001003 0.000001352 20 6 0.000000337 0.000001340 0.000000716 21 6 0.000000120 0.000000187 -0.000000052 22 6 -0.000000159 -0.000000243 -0.000000316 23 6 -0.000000529 -0.000000782 -0.000001110 24 6 -0.000000336 -0.000001013 -0.000000377 25 6 -0.000000287 -0.000001588 -0.000000255 26 6 -0.000000517 -0.000001919 -0.000000511 27 6 -0.000000420 -0.000002309 -0.000000329 28 6 -0.000000263 -0.000002414 0.000000481 29 6 -0.000000127 -0.000002362 0.000000727 30 6 -0.000000058 -0.000001596 0.000000533 31 6 -0.000000093 -0.000003394 0.000000029 32 1 0.000000075 0.000002705 -0.000000696 33 1 0.000000533 0.000001384 0.000000883 34 1 -0.000000076 0.000001215 -0.000000634 35 1 0.000000634 0.000001571 0.000001192 36 1 0.000000137 -0.000000212 0.000000493 37 1 -0.000000709 -0.000000864 -0.000001451 38 1 -0.000000627 -0.000001707 -0.000001100 39 1 -0.000000571 -0.000002634 -0.000000709 40 1 0.000000106 -0.000002480 0.000001126 41 1 0.000000057 -0.000001535 0.000000741 42 1 0.000000239 0.000000395 0.000000478 43 1 -0.000000121 0.000000287 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003498 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000082 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= -4.05D-11 DEPred=-9.00D-12 R= 4.50D+00 Trust test= 4.50D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.20427214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01493 0.98507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 0.00001 -0.00001 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00001 -0.00001 -0.00000 1.64378 D7 2.86326 -0.00000 0.00001 -0.00001 -0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00002 0.00002 0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00002 0.00002 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00002 0.00002 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00002 0.00002 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00002 0.00002 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00002 0.00002 -0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 -0.00001 0.00001 0.00000 1.20837 D31 -1.29080 -0.00000 -0.00001 0.00001 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00001 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00001 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00001 0.00001 0.00000 0.81832 D35 -0.48577 0.00000 -0.00001 0.00001 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00001 0.00001 0.00000 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00001 0.00000 2.92052 D38 1.61642 -0.00000 -0.00001 0.00001 0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45052 -0.00000 0.00001 -0.00001 0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00001 -0.00000 -2.86868 D48 0.28797 0.00000 -0.00001 0.00001 -0.00000 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00001 -0.00000 -0.27982 D50 2.87682 0.00000 -0.00001 0.00001 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00002 0.00001 -0.00000 2.30129 D52 -0.82525 -0.00000 -0.00001 0.00001 -0.00000 -0.82525 D53 0.05977 0.00000 0.00002 -0.00002 0.00000 0.05977 D54 3.06511 0.00000 0.00002 -0.00001 0.00000 3.06511 D55 -2.48636 -0.00000 0.00001 -0.00001 0.00000 -2.48636 D56 0.51898 0.00000 0.00001 -0.00001 0.00000 0.51898 D57 1.22668 0.00000 0.00002 -0.00002 0.00000 1.22668 D58 -2.05116 0.00000 0.00002 -0.00002 0.00000 -2.05116 D59 -0.20718 0.00000 0.00001 -0.00001 0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 -0.00001 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00001 0.00001 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00001 0.00000 -0.00000 -0.25173 D75 -0.11255 0.00000 0.00000 0.00000 0.00001 -0.11254 D76 3.01607 0.00000 0.00001 -0.00000 0.00001 3.01608 D77 1.20738 0.00000 0.00000 0.00000 0.00000 1.20738 D78 -1.94719 0.00000 0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 0.00000 0.00000 -2.72966 D80 0.39895 0.00000 0.00000 0.00000 0.00000 0.39896 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11822 0.00000 0.00003 0.00000 0.00004 -3.11818 D86 0.02437 0.00000 0.00003 0.00000 0.00004 0.02441 D87 0.02595 0.00000 0.00004 0.00000 0.00004 0.02599 D88 -3.11464 0.00000 0.00004 0.00000 0.00004 -3.11461 D89 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13903 D90 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.757586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297855 7.303299 2 9 0 -1.115653 7.886290 3.839823 3 9 0 3.871845 9.625139 3.880091 4 8 0 3.127814 5.625986 4.908679 5 1 0 3.270950 5.387741 3.971069 6 7 0 5.252036 7.466618 0.949492 7 7 0 4.356820 6.059001 2.460687 8 7 0 4.951657 7.099797 3.082314 9 7 0 2.052671 7.546151 8.478879 10 7 0 -0.381737 9.414901 15.449833 11 6 0 4.559853 6.325044 1.182966 12 6 0 5.477016 7.928140 2.168057 13 6 0 4.940470 7.187628 4.534577 14 6 0 3.542870 6.931906 5.064728 15 6 0 2.414130 8.001709 4.925897 16 6 0 1.062394 7.494019 4.595289 17 6 0 0.109785 8.335850 4.151070 18 6 0 0.327105 9.769094 4.247106 19 6 0 1.611731 10.168293 4.193263 20 6 0 2.643279 9.340755 4.360032 21 6 0 3.073863 7.582672 6.296113 22 6 0 2.299743 6.919821 7.366341 23 6 0 1.022800 5.519433 8.877783 24 6 0 1.327065 6.766047 9.352728 25 6 0 0.954271 7.320384 10.668127 26 6 0 0.240999 6.558370 11.603390 27 6 0 -0.105537 7.092115 12.834196 28 6 0 0.262381 8.406717 13.145985 29 6 0 0.975722 9.178366 12.222453 30 6 0 1.316722 8.633830 10.993402 31 6 0 -0.094507 8.965110 14.422083 32 1 0 4.195763 5.673647 0.401755 33 1 0 5.998567 8.836188 2.433844 34 1 0 0.841151 6.442055 4.726845 35 1 0 -0.509980 10.399741 4.541457 36 1 0 3.695243 8.382486 6.686661 37 1 0 0.469842 4.725182 9.357383 38 1 0 -0.047709 5.538377 11.374892 39 1 0 -0.657305 6.498918 13.554534 40 1 0 1.257582 10.195555 12.470303 41 1 0 1.868593 9.222114 10.270230 42 1 0 5.320255 8.165800 4.818338 43 1 0 5.591574 6.411153 4.945005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139632 0.000000 3 F 5.943344 5.282079 0.000000 4 O 2.826297 4.925286 4.195807 0.000000 5 H 3.701051 5.049976 4.280759 0.977937 0.000000 6 N 7.612920 7.005541 3.892628 4.855451 4.168496 7 N 5.593535 5.932028 3.868753 2.773197 1.977614 8 N 5.646226 6.164790 2.860034 2.972226 2.558476 9 N 2.566860 5.628038 5.364740 4.193959 5.144248 10 N 9.353955 11.733184 12.328669 11.738345 12.701266 11 C 6.848806 6.458154 4.317229 4.052204 3.211438 12 C 6.916420 6.801459 2.896107 4.281316 3.817226 13 C 4.688259 6.135751 2.740761 2.421652 2.518816 14 C 3.348992 4.910507 2.960590 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911815 16 C 3.537940 2.338481 3.598083 2.802449 3.115089 17 C 4.645214 1.341892 3.986075 4.126237 4.326282 18 C 5.578221 2.406737 3.566596 5.044501 5.285705 19 C 5.778937 3.573665 2.345466 4.841785 5.065181 20 C 5.095987 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865962 3.262761 2.399271 3.203497 22 C 1.743664 5.003531 4.684462 2.898243 3.849465 23 C 1.713995 5.962887 7.067588 4.494021 5.398830 24 C 2.543326 6.133020 6.678329 4.928693 5.885633 25 C 3.989335 7.157553 7.739610 6.384866 7.345249 26 C 4.701210 7.992299 9.068487 7.349979 8.294775 27 C 6.077617 9.085691 10.119870 8.684348 9.636419 28 C 6.764862 9.422021 10.018462 9.154037 10.116560 29 C 6.303063 8.735662 8.842066 8.410838 9.366016 30 C 4.986522 7.592691 7.623027 7.025029 7.979302 31 C 8.198427 10.686010 11.282783 10.584799 11.547622 32 H 7.361258 6.702779 5.274280 4.631971 3.698247 33 H 7.418202 7.313768 2.690171 4.967033 4.657761 34 H 2.936413 2.588765 4.475949 2.434720 2.754397 35 H 6.195019 2.678911 4.498645 6.013080 6.304040 36 H 3.745098 5.612078 3.074444 3.328886 4.064844 37 H 2.443464 6.553615 8.098391 5.259965 6.107174 38 H 4.422869 7.964324 9.393432 7.204410 8.114972 39 H 6.775225 9.823975 11.130198 9.478394 10.416751 40 H 7.130894 9.243924 8.997304 9.030885 9.970241 41 H 4.923902 7.213895 6.708899 6.577538 7.506561 42 H 5.270356 6.515867 2.260059 3.356429 3.554593 43 H 4.715480 6.955885 3.797527 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142171 0.000000 10 N 15.677853 14.227927 13.666028 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190169 14.592498 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488021 2.864526 2.437793 3.775502 11.376212 15 C 4.914451 3.691262 3.263631 3.600259 10.980310 16 C 5.553889 4.179598 4.191762 4.008196 11.117393 17 C 6.119511 5.106735 5.110165 4.809196 11.360810 18 C 6.358506 5.761483 5.465196 5.082023 11.230717 19 C 5.574309 5.236756 4.669581 5.043467 11.456521 20 C 4.685059 4.160966 3.461656 4.531481 11.495213 21 C 5.774449 4.321810 3.753370 2.410111 9.954337 22 C 7.084559 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561717 7.250321 1.377926 6.863754 25 C 10.627513 8.973878 8.577430 2.459727 5.388565 26 C 11.808511 10.038843 9.751522 3.744387 4.831427 27 C 13.041856 11.339737 10.985193 4.881884 3.509014 28 C 13.211165 11.681259 11.179215 5.072238 2.595965 29 C 12.177709 10.791401 10.181879 4.223540 3.509220 30 C 10.850309 9.416962 8.840324 2.836811 4.832661 31 C 14.571949 13.089491 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167719 33 H 2.153213 3.226270 2.128752 7.333262 14.507211 34 H 5.896951 4.200254 4.475865 4.094455 11.194451 35 H 7.396367 6.845244 6.545854 5.496675 10.953493 36 H 6.014775 4.867763 4.026808 2.570904 9.720125 37 H 10.053730 8.028206 8.068578 3.351863 7.735411 38 H 11.853032 9.956604 9.808085 4.102395 5.634195 39 H 13.955065 12.182299 11.894911 5.848328 3.488703 40 H 12.495272 11.265379 10.552926 4.856230 3.489182 41 H 10.070035 8.785529 8.104052 2.460015 5.650614 42 H 3.932108 3.305348 2.070268 4.945769 12.128547 43 H 4.146494 2.796509 2.086466 5.128384 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628700 4.122180 2.682956 1.561348 0.000000 16 C 5.024209 5.056561 3.890635 2.586331 1.481298 17 C 5.714550 5.736352 4.980062 3.819935 2.453980 18 C 6.258321 5.850909 5.294312 4.365694 2.817815 19 C 5.702971 4.905117 4.481224 3.868198 2.423775 20 C 4.781372 3.851013 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881243 2.615900 2.671953 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797183 8.378070 6.037302 4.829518 4.722860 25 C 10.196038 9.647578 7.316272 6.184645 5.963941 26 C 11.282384 10.877392 8.511705 7.334574 7.169005 27 C 12.573998 12.067740 9.713649 8.584938 8.349686 28 C 12.880818 12.162909 9.875579 8.845530 8.506698 29 C 11.952310 11.086730 8.876131 7.929051 7.529493 30 C 10.587401 9.782268 7.545825 6.557549 6.198266 31 C 14.279610 13.501049 11.237136 10.243267 9.869091 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138241 5.499736 4.171003 2.766479 2.224051 35 H 7.320234 6.898258 6.326541 5.359597 3.801154 36 H 5.938962 4.878414 2.758576 2.181299 2.210550 37 H 9.279486 9.328298 7.022081 5.721889 5.844138 38 H 11.212664 10.999971 8.625072 7.392722 7.329269 39 H 13.427758 13.012472 10.638094 9.481865 9.281458 40 H 12.381027 11.361384 9.251326 8.409309 7.941575 41 H 9.910311 8.963274 6.817131 5.928365 5.508983 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064917 3.639402 2.650409 22 C 3.088603 4.139931 4.662541 4.592860 3.875156 23 C 4.715963 5.577420 6.323510 6.625969 6.135025 24 C 4.820086 5.568061 6.007129 6.186793 5.769624 25 C 6.076282 6.649538 6.900654 7.103992 6.835694 26 C 7.117838 7.662489 8.026898 8.355863 8.122737 27 C 8.330977 8.774390 9.005083 9.331538 9.188244 28 C 8.636403 8.996489 9.002795 9.223618 9.150633 29 C 7.811413 8.161306 8.023455 8.114947 8.038954 30 C 6.503823 6.954352 6.912358 6.977357 6.801551 31 C 10.003420 10.292299 10.215396 10.439716 10.434628 32 H 5.542336 6.151415 6.820992 6.422975 5.614788 33 H 5.553293 6.154426 6.026915 4.910640 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391687 4.383887 3.707717 2.727290 37 H 5.540318 6.346043 7.181669 7.589434 7.141489 38 H 7.142820 7.748178 8.297276 8.704347 8.420674 39 H 9.176909 9.611862 9.914199 10.307582 10.173926 40 H 8.327799 8.601487 8.286654 8.284658 8.272082 41 H 5.986754 6.428296 6.241266 6.155547 5.961934 42 H 4.316297 5.255774 5.275263 4.260733 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296546 7.324842 9.051770 9.462701 10.891162 33 H 5.004230 6.456259 8.791102 8.601126 9.774763 34 H 2.957805 3.053308 4.256115 4.662604 6.006920 35 H 4.884529 5.290024 6.706007 6.302920 7.011601 36 H 1.085515 2.132785 4.487766 3.915235 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476919 6.202062 7.348236 43 H 3.088174 4.117980 6.093899 6.143290 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231736 13.614573 12.742866 11.368138 33 H 11.064295 12.184793 12.158875 11.007403 9.758415 34 H 6.903664 8.188280 8.664686 7.980579 6.655808 35 H 8.074094 8.937196 8.866035 7.918129 6.934182 36 H 6.279604 7.341878 7.314917 6.218860 4.926313 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083337 42 H 8.626680 9.738891 9.746273 8.644141 7.374195 43 H 8.543092 9.755004 9.981916 9.051232 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448422 4.169070 0.000000 34 H 10.061754 5.527231 6.130959 0.000000 35 H 9.992875 7.849657 7.017685 4.186072 0.000000 36 H 8.633564 6.862097 4.857736 3.968878 5.133723 37 H 6.629228 9.746043 9.767424 4.952515 7.506918 38 H 4.585855 11.765844 11.286068 6.767808 8.398951 39 H 2.674226 14.043823 13.169405 8.954144 9.822102 40 H 2.674246 13.218563 11.182814 8.615295 8.126042 41 H 4.599750 10.742167 8.866486 6.285975 6.313735 42 H 11.053980 5.194374 2.568139 4.800213 6.249703 43 H 11.343246 4.809711 3.514593 4.755530 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532988 6.343169 4.959135 4.302032 0.000000 41 H 4.108965 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871685 10.715916 8.898190 43 H 3.242774 6.967332 8.596900 10.638618 9.472871 41 42 43 41 H 0.000000 42 H 6.538570 0.000000 43 H 7.079556 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664811482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000022 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000489 -0.000000094 -0.000001095 2 9 0.000000249 0.000002110 -0.000000050 3 9 0.000000648 0.000001138 0.000001047 4 8 -0.000000275 0.000000734 -0.000000817 5 1 -0.000000231 0.000001225 -0.000000973 6 7 0.000000391 0.000002332 0.000000140 7 7 0.000000003 0.000001692 -0.000000595 8 7 0.000000206 0.000001315 -0.000000103 9 7 -0.000000089 -0.000000709 -0.000000079 10 7 -0.000000198 -0.000003553 0.000000751 11 6 0.000000101 0.000002212 -0.000000407 12 6 0.000000293 0.000001607 0.000000334 13 6 0.000000122 0.000000579 -0.000000076 14 6 -0.000000028 0.000000602 -0.000000229 15 6 0.000000142 0.000000839 0.000000243 16 6 0.000000083 0.000001342 -0.000000138 17 6 0.000000407 0.000001577 0.000000230 18 6 0.000000586 0.000001709 0.000000934 19 6 0.000000605 0.000001429 0.000001205 20 6 0.000000450 0.000001016 0.000000893 21 6 0.000000003 0.000000164 0.000000012 22 6 -0.000000117 -0.000000224 -0.000000276 23 6 -0.000000527 -0.000000753 -0.000001098 24 6 -0.000000288 -0.000001009 -0.000000435 25 6 -0.000000284 -0.000001591 -0.000000245 26 6 -0.000000537 -0.000001880 -0.000000536 27 6 -0.000000465 -0.000002377 -0.000000392 28 6 -0.000000251 -0.000002521 0.000000359 29 6 -0.000000043 -0.000002329 0.000000703 30 6 -0.000000038 -0.000001672 0.000000487 31 6 -0.000000169 -0.000003212 0.000000331 32 1 0.000000059 0.000002699 -0.000000772 33 1 0.000000522 0.000001358 0.000000826 34 1 -0.000000062 0.000001318 -0.000000629 35 1 0.000000685 0.000001615 0.000001149 36 1 0.000000153 -0.000000196 0.000000483 37 1 -0.000000689 -0.000000846 -0.000001462 38 1 -0.000000681 -0.000001687 -0.000001114 39 1 -0.000000630 -0.000002615 -0.000000712 40 1 0.000000156 -0.000002471 0.000001169 41 1 0.000000101 -0.000001548 0.000000765 42 1 0.000000229 0.000000389 0.000000489 43 1 -0.000000102 0.000000286 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000026 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.73D-11 DEPred=-3.76D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.88610964D-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: 0.83583 0.16417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00001 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 -0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 -0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00001 0.00001 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22668 -0.00000 -0.00000 0.00001 0.00001 1.22669 D58 -2.05116 0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 0.00000 -0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 0.00000 0.00000 3.01608 D77 1.20738 -0.00000 -0.00000 -0.00000 -0.00000 1.20738 D78 -1.94718 0.00000 -0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 -0.00000 -0.00000 -0.00000 -0.00000 -2.72966 D80 0.39896 -0.00000 -0.00000 0.00000 0.00000 0.39896 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13995 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 -0.00000 -0.00001 -0.00000 -0.00001 -3.11819 D86 0.02441 -0.00000 -0.00001 -0.00000 -0.00001 0.02440 D87 0.02599 -0.00000 -0.00001 -0.00000 -0.00001 0.02598 D88 -3.11461 -0.00000 -0.00001 -0.00000 -0.00001 -3.11461 D89 -3.13903 0.00000 -0.00000 0.00000 0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.709073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662866 5.297855 7.303298 2 9 0 -1.115658 7.886294 3.839837 3 9 0 3.871840 9.625140 3.880083 4 8 0 3.127816 5.625987 4.908678 5 1 0 3.270956 5.387740 3.971069 6 7 0 5.252033 7.466614 0.949489 7 7 0 4.356834 6.058991 2.460688 8 7 0 4.951659 7.099796 3.082312 9 7 0 2.052673 7.546151 8.478878 10 7 0 -0.381741 9.414901 15.449829 11 6 0 4.559863 6.325034 1.182966 12 6 0 5.477008 7.928143 2.168053 13 6 0 4.940471 7.187631 4.534575 14 6 0 3.542871 6.931907 5.064726 15 6 0 2.414130 8.001709 4.925896 16 6 0 1.062393 7.494019 4.595291 17 6 0 0.109781 8.335852 4.151079 18 6 0 0.327103 9.769097 4.247121 19 6 0 1.611728 10.168295 4.193273 20 6 0 2.643277 9.340756 4.360032 21 6 0 3.073864 7.582673 6.296112 22 6 0 2.299745 6.919821 7.366340 23 6 0 1.022801 5.519433 8.877781 24 6 0 1.327066 6.766046 9.352727 25 6 0 0.954272 7.320384 10.668125 26 6 0 0.240992 6.558373 11.603385 27 6 0 -0.105545 7.092118 12.834190 28 6 0 0.262379 8.406718 13.145983 29 6 0 0.975729 9.178364 12.222454 30 6 0 1.316729 8.633827 10.993404 31 6 0 -0.094510 8.965110 14.422080 32 1 0 4.195781 5.673630 0.401757 33 1 0 5.998548 8.836197 2.433836 34 1 0 0.841151 6.442055 4.726843 35 1 0 -0.509981 10.399742 4.541480 36 1 0 3.695244 8.382487 6.686660 37 1 0 0.469844 4.725181 9.357382 38 1 0 -0.047722 5.538382 11.374884 39 1 0 -0.657320 6.498923 13.554526 40 1 0 1.257594 10.195551 12.470306 41 1 0 1.868606 9.222110 10.270234 42 1 0 5.320253 8.165805 4.818333 43 1 0 5.591576 6.411159 4.945005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139627 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925290 4.195807 0.000000 5 H 3.701051 5.049987 4.280759 0.977937 0.000000 6 N 7.612918 7.005549 3.892627 4.855448 4.168493 7 N 5.593537 5.932052 3.868761 2.773198 1.977615 8 N 5.646227 6.164799 2.860037 2.972226 2.558474 9 N 2.566860 5.628029 5.364744 4.193959 5.144248 10 N 9.353954 11.733167 12.328673 11.738345 12.701266 11 C 6.848807 6.458176 4.317235 4.052203 3.211436 12 C 6.916418 6.801460 2.896103 4.281314 3.817222 13 C 4.688260 6.135754 2.740762 2.421653 2.518815 14 C 3.348992 4.910509 2.960591 1.379148 1.911669 15 C 3.677942 3.694895 2.419540 2.480665 2.911817 16 C 3.537938 2.338481 3.598081 2.802451 3.115095 17 C 4.645210 1.341892 3.986074 4.126240 4.326291 18 C 5.578215 2.406737 3.566595 5.044503 5.285714 19 C 5.778932 3.573664 2.345466 4.841785 5.065187 20 C 5.095986 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003526 4.684466 2.898243 3.849466 23 C 1.713995 5.962879 7.067591 4.494021 5.398830 24 C 2.543326 6.133010 6.678332 4.928692 5.885633 25 C 3.989335 7.157540 7.739613 6.384866 7.345250 26 C 4.701210 7.992281 9.068490 7.349980 8.294776 27 C 6.077617 9.085672 10.119873 8.684349 9.636419 28 C 6.764862 9.422005 10.018466 9.154037 10.116561 29 C 6.303063 8.735652 8.842071 8.410837 9.366016 30 C 4.986522 7.592683 7.623032 7.025029 7.979303 31 C 8.198426 10.685993 11.282787 10.584798 11.547622 32 H 7.361259 6.702810 5.274289 4.631971 3.698246 33 H 7.418198 7.313760 2.690158 4.967030 4.657757 34 H 2.936414 2.588765 4.475947 2.434721 2.754401 35 H 6.195010 2.678912 4.498645 6.013080 6.304048 36 H 3.745098 5.612074 3.074451 3.328886 4.064845 37 H 2.443464 6.553606 8.098393 5.259965 6.107174 38 H 4.422870 7.964302 9.393434 7.204411 8.114973 39 H 6.775225 9.823953 11.130200 9.478394 10.416752 40 H 7.130894 9.243916 8.997310 9.030884 9.970241 41 H 4.923902 7.213892 6.708905 6.577537 7.506561 42 H 5.270357 6.515867 2.260060 3.356429 3.554592 43 H 4.715481 6.955890 3.797528 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142172 0.000000 10 N 15.677854 14.227930 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411363 12 C 1.322316 2.198671 1.340903 7.190167 14.592497 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488020 2.864530 2.437794 3.775502 11.376212 15 C 4.914452 3.691273 3.263634 3.600258 10.980308 16 C 5.553891 4.179614 4.191767 4.008194 11.117388 17 C 6.119518 5.106757 5.110174 4.809188 11.360796 18 C 6.358517 5.761506 5.465205 5.082012 11.230699 19 C 5.574319 5.236777 4.669589 5.043459 11.456508 20 C 4.685063 4.160981 3.461661 4.531480 11.495209 21 C 5.774449 4.321815 3.753371 2.410111 9.954337 22 C 7.084558 5.388697 5.041620 1.300413 8.874604 23 C 9.194332 7.251619 7.177809 2.308104 7.767833 24 C 9.301106 7.561720 7.250322 1.377926 6.863753 25 C 10.627512 8.973882 8.577431 2.459727 5.388565 26 C 11.808511 10.038846 9.751523 3.744388 4.831427 27 C 13.041856 11.339740 10.985194 4.881884 3.509013 28 C 13.211166 11.681262 11.179216 5.072238 2.595965 29 C 12.177709 10.791405 10.181879 4.223540 3.509220 30 C 10.850310 9.416966 8.840325 2.836811 4.832660 31 C 14.571950 13.089495 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167724 33 H 2.153213 3.226270 2.128752 7.333258 14.507207 34 H 5.896949 4.200264 4.475867 4.094457 11.194450 35 H 7.396380 6.845268 6.545863 5.496660 10.953467 36 H 6.014777 4.867768 4.026810 2.570903 9.720125 37 H 10.053728 8.028208 8.068579 3.351863 7.735411 38 H 11.853031 9.956607 9.808087 4.102395 5.634195 39 H 13.955064 12.182303 11.894913 5.848329 3.488703 40 H 12.495274 11.265383 10.552926 4.856230 3.489182 41 H 10.070036 8.785534 8.104052 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128548 43 H 4.146495 2.796505 2.086466 5.128382 12.452081 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622719 1.516490 0.000000 15 C 4.628708 4.122176 2.682956 1.561347 0.000000 16 C 5.024220 5.056558 3.890636 2.586332 1.481298 17 C 5.714570 5.736353 4.980064 3.819936 2.453980 18 C 6.258345 5.850911 5.294314 4.365695 2.817815 19 C 5.702991 4.905119 4.481224 3.868197 2.423774 20 C 4.781384 3.851011 3.153333 2.666161 1.471652 21 C 5.471207 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671953 23 C 8.507055 8.406087 6.082308 4.783850 4.869793 24 C 8.797185 8.378068 6.037302 4.829518 4.722859 25 C 10.196041 9.647577 7.316273 6.184645 5.963940 26 C 11.282385 10.877391 8.511706 7.334575 7.169003 27 C 12.574000 12.067739 9.713651 8.584939 8.349684 28 C 12.880821 12.162908 9.875579 8.845530 8.506696 29 C 11.952314 11.086729 8.876130 7.929051 7.529493 30 C 10.587404 9.782266 7.545824 6.557549 6.198266 31 C 14.279612 13.501048 11.237136 10.243267 9.869089 32 H 1.080357 3.137543 4.463961 4.873688 5.390925 33 H 3.152845 1.080373 2.872351 4.071640 4.444636 34 H 5.138247 5.499731 4.171004 2.766480 2.224052 35 H 7.320258 6.898260 6.326541 5.359596 3.801153 36 H 5.938966 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328296 7.022082 5.721890 5.844137 38 H 11.212665 10.999970 8.625075 7.392723 7.329265 39 H 13.427759 13.012471 10.638096 9.481865 9.281455 40 H 12.381031 11.361383 9.251324 8.409309 7.941576 41 H 9.910316 8.963273 6.817129 5.928364 5.508985 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901895 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064913 3.639398 2.650409 22 C 3.088602 4.139926 4.662534 4.592854 3.875155 23 C 4.715961 5.577413 6.323500 6.625962 6.135023 24 C 4.820083 5.568053 6.007117 6.186784 5.769622 25 C 6.076278 6.649528 6.900640 7.103981 6.835691 26 C 7.117831 7.662474 8.026879 8.355849 8.122733 27 C 8.330970 8.774374 9.005063 9.331523 9.188239 28 C 8.636398 8.996477 9.002778 9.223606 9.150630 29 C 7.811412 8.161298 8.023442 8.114937 8.038953 30 C 6.503822 6.954345 6.912346 6.977348 6.801551 31 C 10.003415 10.292286 10.215378 10.439703 10.434625 32 H 5.542352 6.151442 6.821023 6.423001 5.614805 33 H 5.553284 6.154417 6.026907 4.910631 3.901622 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391683 4.383881 3.707712 2.727290 37 H 5.540315 6.346036 7.181659 7.589427 7.141488 38 H 7.142811 7.748161 8.297255 8.704332 8.420669 39 H 9.176901 9.611844 9.914177 10.307566 10.173921 40 H 8.327799 8.601481 8.286643 8.284650 8.272081 41 H 5.986757 6.428294 6.241260 6.155543 5.961936 42 H 4.316297 5.255773 5.275261 4.260730 2.959180 43 H 4.669945 5.863858 6.283110 5.524524 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296551 7.324845 9.051771 9.462704 10.891166 33 H 5.004225 6.456256 8.791098 8.601123 9.774760 34 H 2.957807 3.053310 4.256115 4.662605 6.006920 35 H 4.884522 5.290014 6.705993 6.302903 7.011580 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202063 7.348237 43 H 3.088172 4.117979 6.093899 6.143289 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912162 13.231738 13.614577 12.742872 11.368144 33 H 11.064292 12.184791 12.158872 11.007399 9.758411 34 H 6.903662 8.188277 8.664686 7.980581 6.655811 35 H 8.074068 8.937168 8.866011 7.918109 6.934165 36 H 6.279605 7.341878 7.314916 6.218859 4.926312 37 H 2.908177 4.245192 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626683 9.738893 9.746274 8.644141 7.374194 43 H 8.543093 9.755005 9.981915 9.051228 7.732897 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061754 5.527241 6.130950 0.000000 35 H 9.992849 7.849691 7.017677 4.186072 0.000000 36 H 8.633563 6.862102 4.857733 3.968879 5.133715 37 H 6.629228 9.746044 9.767420 4.952516 7.506904 38 H 4.585855 11.765845 11.286067 6.767803 8.398923 39 H 2.674226 14.043825 13.169402 8.954140 9.822071 40 H 2.674246 13.218570 11.182809 8.615299 8.126026 41 H 4.599750 10.742174 8.866481 6.285980 6.313724 42 H 11.053981 5.194374 2.568139 4.800212 6.249699 43 H 11.343244 4.809708 3.514598 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532986 6.343169 4.959135 4.302032 0.000000 41 H 4.108963 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481131 8.871689 10.715919 8.898188 43 H 3.242772 6.967333 8.596904 10.638620 9.472865 41 42 43 41 H 0.000000 42 H 6.538568 0.000000 43 H 7.079549 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664185635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2351 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000437 -0.000000091 -0.000001147 2 9 0.000000251 0.000002059 -0.000000086 3 9 0.000000558 0.000001099 0.000001095 4 8 -0.000000239 0.000000783 -0.000000884 5 1 -0.000000232 0.000001166 -0.000000983 6 7 0.000000358 0.000002161 0.000000164 7 7 -0.000000118 0.000001719 -0.000000599 8 7 0.000000138 0.000001270 0.000000009 9 7 -0.000000118 -0.000000752 0.000000001 10 7 -0.000000179 -0.000003581 0.000000671 11 6 0.000000125 0.000002311 -0.000000487 12 6 0.000000445 0.000001602 0.000000333 13 6 0.000000044 0.000000615 0.000000025 14 6 0.000000018 0.000000570 -0.000000237 15 6 0.000000262 0.000000962 0.000000231 16 6 0.000000143 0.000001263 -0.000000079 17 6 0.000000238 0.000001770 0.000000230 18 6 0.000000641 0.000001576 0.000000882 19 6 0.000000690 0.000001338 0.000001167 20 6 0.000000460 0.000001207 0.000000855 21 6 0.000000033 0.000000095 0.000000054 22 6 -0.000000170 -0.000000244 -0.000000320 23 6 -0.000000507 -0.000000698 -0.000001044 24 6 -0.000000319 -0.000000971 -0.000000431 25 6 -0.000000289 -0.000001532 -0.000000180 26 6 -0.000000457 -0.000001853 -0.000000658 27 6 -0.000000469 -0.000002457 -0.000000397 28 6 -0.000000223 -0.000002643 0.000000201 29 6 0.000000003 -0.000002247 0.000000603 30 6 -0.000000077 -0.000001839 0.000000400 31 6 -0.000000266 -0.000003043 0.000000718 32 1 0.000000018 0.000002721 -0.000000779 33 1 0.000000539 0.000001403 0.000000841 34 1 -0.000000093 0.000001261 -0.000000619 35 1 0.000000666 0.000001644 0.000001155 36 1 0.000000165 -0.000000178 0.000000470 37 1 -0.000000698 -0.000000836 -0.000001465 38 1 -0.000000652 -0.000001695 -0.000001100 39 1 -0.000000617 -0.000002624 -0.000000666 40 1 0.000000130 -0.000002447 0.000001189 41 1 0.000000080 -0.000001535 0.000000754 42 1 0.000000244 0.000000398 0.000000467 43 1 -0.000000091 0.000000271 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 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= -1.86D-11 DEPred=-1.71D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.66171632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31795 0.68205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00001 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00001 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00001 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22520 D23 2.30568 0.00000 0.00001 0.00000 0.00001 2.30570 D24 0.15227 0.00000 0.00001 0.00000 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00000 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00000 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00001 -0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00001 -0.00000 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00001 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00001 -0.00000 -0.00001 1.22668 D58 -2.05115 -0.00000 -0.00001 -0.00000 -0.00001 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11254 0.00000 0.00000 -0.00000 -0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 -0.00000 -0.00000 3.01608 D77 1.20738 0.00000 0.00000 -0.00000 0.00000 1.20738 D78 -1.94718 -0.00000 -0.00000 -0.00000 -0.00000 -1.94718 D79 -2.72966 0.00000 0.00000 -0.00000 0.00000 -2.72966 D80 0.39896 0.00000 -0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11819 0.00000 0.00001 -0.00000 0.00000 -3.11818 D86 0.02440 0.00000 0.00000 -0.00000 0.00000 0.02441 D87 0.02598 0.00000 0.00000 -0.00000 0.00000 0.02599 D88 -3.11461 0.00000 0.00000 -0.00000 0.00000 -3.11461 D89 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 -0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000009 0.000004 NO Predicted change in Energy=-1.117729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297855 7.303300 2 9 0 -1.115652 7.886287 3.839820 3 9 0 3.871845 9.625139 3.880093 4 8 0 3.127814 5.625986 4.908680 5 1 0 3.270949 5.387741 3.971070 6 7 0 5.252037 7.466620 0.949493 7 7 0 4.356818 6.059003 2.460687 8 7 0 4.951657 7.099798 3.082314 9 7 0 2.052671 7.546151 8.478879 10 7 0 -0.381736 9.414900 15.449834 11 6 0 4.559852 6.325047 1.182966 12 6 0 5.477018 7.928141 2.168058 13 6 0 4.940470 7.187628 4.534577 14 6 0 3.542870 6.931906 5.064729 15 6 0 2.414129 8.001708 4.925897 16 6 0 1.062394 7.494018 4.595288 17 6 0 0.109785 8.335848 4.151067 18 6 0 0.327105 9.769093 4.247101 19 6 0 1.611730 10.168292 4.193260 20 6 0 2.643279 9.340755 4.360031 21 6 0 3.073862 7.582672 6.296113 22 6 0 2.299743 6.919821 7.366342 23 6 0 1.022800 5.519433 8.877784 24 6 0 1.327065 6.766047 9.352729 25 6 0 0.954272 7.320384 10.668127 26 6 0 0.240998 6.558371 11.603390 27 6 0 -0.105538 7.092116 12.834196 28 6 0 0.262381 8.406717 13.145986 29 6 0 0.975725 9.178366 12.222455 30 6 0 1.316724 8.633829 10.993404 31 6 0 -0.094506 8.965110 14.422084 32 1 0 4.195761 5.673651 0.401754 33 1 0 5.998570 8.836187 2.433845 34 1 0 0.841151 6.442054 4.726846 35 1 0 -0.509981 10.399739 4.541451 36 1 0 3.695242 8.382486 6.686661 37 1 0 0.469843 4.725182 9.357384 38 1 0 -0.047713 5.538378 11.374891 39 1 0 -0.657308 6.498919 13.554533 40 1 0 1.257587 10.195554 12.470305 41 1 0 1.868597 9.222113 10.270232 42 1 0 5.320255 8.165800 4.818339 43 1 0 5.591573 6.411153 4.945005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139633 0.000000 3 F 5.943343 5.282079 0.000000 4 O 2.826297 4.925285 4.195807 0.000000 5 H 3.701051 5.049974 4.280758 0.977937 0.000000 6 N 7.612921 7.005539 3.892628 4.855452 4.168497 7 N 5.593535 5.932024 3.868751 2.773197 1.977615 8 N 5.646227 6.164789 2.860033 2.972227 2.558476 9 N 2.566860 5.628040 5.364738 4.193959 5.144247 10 N 9.353955 11.733189 12.328668 11.738345 12.701265 11 C 6.848807 6.458149 4.317227 4.052205 3.211439 12 C 6.916421 6.801458 2.896108 4.281317 3.817227 13 C 4.688259 6.135750 2.740760 2.421652 2.518816 14 C 3.348992 4.910506 2.960589 1.379148 1.911668 15 C 3.677943 3.694894 2.419539 2.480665 2.911814 16 C 3.537940 2.338481 3.598083 2.802449 3.115087 17 C 4.645215 1.341892 3.986076 4.126237 4.326279 18 C 5.578223 2.406737 3.566596 5.044501 5.285703 19 C 5.778937 3.573665 2.345466 4.841785 5.065180 20 C 5.095987 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865963 3.262759 2.399271 3.203497 22 C 1.743664 5.003533 4.684461 2.898243 3.849465 23 C 1.713995 5.962890 7.067587 4.494021 5.398829 24 C 2.543326 6.133023 6.678328 4.928692 5.885632 25 C 3.989335 7.157557 7.739608 6.384866 7.345249 26 C 4.701210 7.992302 9.068486 7.349979 8.294775 27 C 6.077617 9.085694 10.119868 8.684348 9.636418 28 C 6.764862 9.422025 10.018461 9.154037 10.116560 29 C 6.303063 8.735668 8.842065 8.410838 9.366015 30 C 4.986522 7.592697 7.623026 7.025029 7.979302 31 C 8.198426 10.686015 11.282781 10.584798 11.547621 32 H 7.361258 6.702773 5.274279 4.631972 3.698248 33 H 7.418202 7.313770 2.690174 4.967034 4.657763 34 H 2.936413 2.588765 4.475950 2.434720 2.754395 35 H 6.195021 2.678911 4.498645 6.013080 6.304038 36 H 3.745098 5.612078 3.074442 3.328886 4.064844 37 H 2.443464 6.553618 8.098390 5.259965 6.107173 38 H 4.422869 7.964325 9.393430 7.204410 8.114972 39 H 6.775225 9.823977 11.130197 9.478394 10.416751 40 H 7.130894 9.243930 8.997303 9.030884 9.970240 41 H 4.923902 7.213902 6.708898 6.577537 7.506560 42 H 5.270356 6.515867 2.260058 3.356428 3.554593 43 H 4.715479 6.955885 3.797526 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142171 0.000000 10 N 15.677853 14.227926 13.666028 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190169 14.592498 13 C 3.609396 2.432173 1.454960 4.901575 12.346232 14 C 4.488021 2.864525 2.437793 3.775502 11.376212 15 C 4.914451 3.691261 3.263631 3.600259 10.980310 16 C 5.553889 4.179596 4.191762 4.008197 11.117395 17 C 6.119509 5.106730 5.110164 4.809198 11.360814 18 C 6.358503 5.761478 5.465194 5.082026 11.230722 19 C 5.574307 5.236752 4.669579 5.043469 11.456524 20 C 4.685059 4.160964 3.461656 4.531482 11.495213 21 C 5.774449 4.321809 3.753370 2.410111 9.954337 22 C 7.084559 5.388693 5.041620 1.300413 8.874604 23 C 9.194334 7.251617 7.177808 2.308104 7.767833 24 C 9.301106 7.561717 7.250321 1.377926 6.863754 25 C 10.627513 8.973878 8.577430 2.459727 5.388565 26 C 11.808512 10.038843 9.751522 3.744388 4.831427 27 C 13.041856 11.339737 10.985193 4.881884 3.509013 28 C 13.211165 11.681258 11.179214 5.072238 2.595965 29 C 12.177708 10.791400 10.181878 4.223540 3.509220 30 C 10.850309 9.416961 8.840324 2.836811 4.832661 31 C 14.571949 13.089491 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167719 33 H 2.153213 3.226270 2.128752 7.333263 14.507211 34 H 5.896952 4.200252 4.475865 4.094456 11.194451 35 H 7.396364 6.845239 6.545852 5.496680 10.953500 36 H 6.014775 4.867762 4.026808 2.570903 9.720125 37 H 10.053731 8.028206 8.068579 3.351863 7.735411 38 H 11.853032 9.956604 9.808086 4.102395 5.634195 39 H 13.955065 12.182299 11.894911 5.848329 3.488703 40 H 12.495272 11.265378 10.552925 4.856230 3.489182 41 H 10.070035 8.785528 8.104051 2.460016 5.650614 42 H 3.932108 3.305348 2.070268 4.945768 12.128546 43 H 4.146494 2.796510 2.086466 5.128384 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628699 4.122181 2.682957 1.561348 0.000000 16 C 5.024207 5.056562 3.890635 2.586331 1.481297 17 C 5.714546 5.736352 4.980061 3.819935 2.453979 18 C 6.258317 5.850908 5.294312 4.365695 2.817815 19 C 5.702967 4.905117 4.481224 3.868198 2.423775 20 C 4.781369 3.851013 3.153333 2.666161 1.471652 21 C 5.471203 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881243 2.615900 2.671953 23 C 8.507054 8.406090 6.082307 4.783850 4.869794 24 C 8.797183 8.378070 6.037302 4.829518 4.722860 25 C 10.196038 9.647579 7.316272 6.184645 5.963941 26 C 11.282384 10.877392 8.511705 7.334574 7.169005 27 C 12.573998 12.067740 9.713649 8.584938 8.349686 28 C 12.880817 12.162909 9.875579 8.845529 8.506698 29 C 11.952310 11.086730 8.876131 7.929051 7.529494 30 C 10.587400 9.782267 7.545825 6.557549 6.198266 31 C 14.279609 13.501049 11.237136 10.243267 9.869091 32 H 1.080357 3.137543 4.463961 4.873685 5.390912 33 H 3.152845 1.080373 2.872350 4.071645 4.444648 34 H 5.138240 5.499737 4.171003 2.766479 2.224051 35 H 7.320228 6.898257 6.326541 5.359598 3.801154 36 H 5.938962 4.878414 2.758576 2.181299 2.210549 37 H 9.279486 9.328299 7.022081 5.721889 5.844138 38 H 11.212664 10.999971 8.625073 7.392722 7.329268 39 H 13.427758 13.012473 10.638094 9.481864 9.281458 40 H 12.381026 11.361384 9.251325 8.409309 7.941576 41 H 9.910311 8.963274 6.817131 5.928364 5.508984 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735539 4.064918 3.639403 2.650409 22 C 3.088604 4.139932 4.662543 4.592861 3.875156 23 C 4.715964 5.577422 6.323513 6.625971 6.135025 24 C 4.820087 5.568064 6.007132 6.186794 5.769625 25 C 6.076283 6.649541 6.900658 7.103994 6.835694 26 C 7.117838 7.662491 8.026901 8.355864 8.122737 27 C 8.330977 8.774392 9.005086 9.331539 9.188244 28 C 8.636404 8.996493 9.002800 9.223621 9.150634 29 C 7.811415 8.161311 8.023461 8.114950 8.038955 30 C 6.503825 6.954356 6.912363 6.977360 6.801553 31 C 10.003422 10.292303 10.215401 10.439718 10.434629 32 H 5.542333 6.151410 6.820985 6.422970 5.614785 33 H 5.553295 6.154427 6.026917 4.910643 3.901636 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391687 4.383888 3.707718 2.727290 37 H 5.540319 6.346046 7.181672 7.589436 7.141490 38 H 7.142819 7.748179 8.297277 8.704347 8.420674 39 H 9.176910 9.611864 9.914202 10.307583 10.173926 40 H 8.327802 8.601493 8.286660 8.284662 8.272083 41 H 5.986758 6.428302 6.241273 6.155552 5.961936 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296546 7.324842 9.051770 9.462700 10.891162 33 H 5.004231 6.456260 8.791102 8.601127 9.774764 34 H 2.957805 3.053308 4.256115 4.662605 6.006920 35 H 4.884531 5.290027 6.706011 6.302924 7.011606 36 H 1.085515 2.132785 4.487766 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143462 6.476918 6.202062 7.348235 43 H 3.088174 4.117980 6.093899 6.143290 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231735 13.614572 12.742865 11.368138 33 H 11.064295 12.184794 12.158876 11.007403 9.758415 34 H 6.903664 8.188280 8.664687 7.980581 6.655809 35 H 8.074098 8.937201 8.866042 7.918137 6.934190 36 H 6.279604 7.341878 7.314917 6.218859 4.926313 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626680 9.738890 9.746273 8.644140 7.374194 43 H 8.543092 9.755005 9.981916 9.051232 7.732900 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448422 4.169070 0.000000 34 H 10.061755 5.527230 6.130962 0.000000 35 H 9.992882 7.849650 7.017687 4.186072 0.000000 36 H 8.633563 6.862096 4.857736 3.968878 5.133725 37 H 6.629228 9.746044 9.767424 4.952516 7.506922 38 H 4.585855 11.765844 11.286069 6.767807 8.398953 39 H 2.674226 14.043823 13.169405 8.954143 9.822105 40 H 2.674246 13.218562 11.182814 8.615297 8.126051 41 H 4.599750 10.742166 8.866486 6.285977 6.313744 42 H 11.053979 5.194373 2.568139 4.800213 6.249704 43 H 11.343246 4.809712 3.514592 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532987 6.343169 4.959135 4.302032 0.000000 41 H 4.108965 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481129 8.871685 10.715916 8.898188 43 H 3.242775 6.967332 8.596901 10.638618 9.472870 41 42 43 41 H 0.000000 42 H 6.538569 0.000000 43 H 7.079555 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664541168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2648 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000473 -0.000000092 -0.000001106 2 9 0.000000257 0.000002102 -0.000000047 3 9 0.000000516 0.000001097 0.000001061 4 8 -0.000000255 0.000000772 -0.000000867 5 1 -0.000000232 0.000001184 -0.000000963 6 7 0.000000310 0.000002284 0.000000122 7 7 0.000000103 0.000001637 -0.000000611 8 7 0.000000135 0.000001296 -0.000000028 9 7 -0.000000086 -0.000000713 -0.000000034 10 7 -0.000000205 -0.000003551 0.000000732 11 6 0.000000140 0.000002216 -0.000000414 12 6 0.000000294 0.000001652 0.000000341 13 6 0.000000067 0.000000578 -0.000000022 14 6 -0.000000013 0.000000642 -0.000000246 15 6 0.000000262 0.000000860 0.000000237 16 6 0.000000131 0.000001318 -0.000000151 17 6 0.000000257 0.000001640 0.000000214 18 6 0.000000586 0.000001697 0.000000932 19 6 0.000000690 0.000001374 0.000001228 20 6 0.000000534 0.000001126 0.000000831 21 6 0.000000028 0.000000131 0.000000015 22 6 -0.000000136 -0.000000235 -0.000000316 23 6 -0.000000522 -0.000000733 -0.000001083 24 6 -0.000000321 -0.000001008 -0.000000416 25 6 -0.000000279 -0.000001556 -0.000000217 26 6 -0.000000514 -0.000001870 -0.000000586 27 6 -0.000000469 -0.000002341 -0.000000370 28 6 -0.000000244 -0.000002552 0.000000313 29 6 -0.000000047 -0.000002326 0.000000710 30 6 -0.000000045 -0.000001745 0.000000472 31 6 -0.000000176 -0.000003196 0.000000392 32 1 0.000000068 0.000002690 -0.000000776 33 1 0.000000497 0.000001417 0.000000840 34 1 -0.000000077 0.000001269 -0.000000638 35 1 0.000000677 0.000001617 0.000001195 36 1 0.000000159 -0.000000193 0.000000482 37 1 -0.000000697 -0.000000843 -0.000001461 38 1 -0.000000678 -0.000001695 -0.000001115 39 1 -0.000000629 -0.000002615 -0.000000710 40 1 0.000000151 -0.000002475 0.000001171 41 1 0.000000105 -0.000001543 0.000000759 42 1 0.000000237 0.000000392 0.000000476 43 1 -0.000000105 0.000000292 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 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= -1.91D-11 DEPred=-1.12D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.69068852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63616 0.36384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64379 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22518 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00002 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00002 0.15226 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 -0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00002 0.05979 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51898 D57 1.22668 0.00000 0.00000 0.00001 0.00002 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 0.00000 0.00000 0.00000 -0.11254 D76 3.01608 0.00000 0.00000 0.00000 0.00000 3.01608 D77 1.20738 -0.00000 -0.00000 0.00000 0.00000 1.20738 D78 -1.94718 0.00000 0.00000 0.00000 0.00000 -1.94718 D79 -2.72966 -0.00000 -0.00000 0.00000 0.00000 -2.72966 D80 0.39896 -0.00000 0.00000 0.00000 0.00000 0.39896 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11818 -0.00000 -0.00000 0.00000 -0.00000 -3.11818 D86 0.02441 -0.00000 -0.00000 0.00000 -0.00000 0.02441 D87 0.02599 -0.00000 -0.00000 0.00000 -0.00000 0.02599 D88 -3.11461 -0.00000 -0.00000 0.00000 0.00000 -3.11461 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 0.00000 0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.619756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662867 5.297854 7.303297 2 9 0 -1.115660 7.886302 3.839848 3 9 0 3.871839 9.625139 3.880078 4 8 0 3.127816 5.625987 4.908676 5 1 0 3.270957 5.387739 3.971068 6 7 0 5.252031 7.466611 0.949487 7 7 0 4.356838 6.058986 2.460688 8 7 0 4.951659 7.099794 3.082310 9 7 0 2.052675 7.546150 8.478877 10 7 0 -0.381747 9.414902 15.449826 11 6 0 4.559866 6.325027 1.182966 12 6 0 5.477005 7.928142 2.168049 13 6 0 4.940471 7.187631 4.534573 14 6 0 3.542871 6.931907 5.064725 15 6 0 2.414132 8.001710 4.925897 16 6 0 1.062392 7.494022 4.595293 17 6 0 0.109781 8.335857 4.151088 18 6 0 0.327104 9.769102 4.247132 19 6 0 1.611729 10.168297 4.193280 20 6 0 2.643279 9.340757 4.360034 21 6 0 3.073867 7.582672 6.296111 22 6 0 2.299747 6.919820 7.366339 23 6 0 1.022803 5.519432 8.877780 24 6 0 1.327068 6.766046 9.352726 25 6 0 0.954272 7.320384 10.668124 26 6 0 0.240995 6.558371 11.603385 27 6 0 -0.105543 7.092117 12.834189 28 6 0 0.262376 8.406718 13.145980 29 6 0 0.975723 9.178365 12.222451 30 6 0 1.316725 8.633828 10.993401 31 6 0 -0.094515 8.965111 14.422077 32 1 0 4.195787 5.673620 0.401758 33 1 0 5.998541 8.836198 2.433832 34 1 0 0.841150 6.442058 4.726844 35 1 0 -0.509977 10.399747 4.541497 36 1 0 3.695247 8.382485 6.686659 37 1 0 0.469845 4.725181 9.357380 38 1 0 -0.047715 5.538379 11.374885 39 1 0 -0.657316 6.498921 13.554526 40 1 0 1.257585 10.195554 12.470301 41 1 0 1.868599 9.222112 10.270230 42 1 0 5.320252 8.165806 4.818330 43 1 0 5.591577 6.411160 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139626 0.000000 3 F 5.943348 5.282075 0.000000 4 O 2.826297 4.925292 4.195807 0.000000 5 H 3.701051 5.049994 4.280759 0.977937 0.000000 6 N 7.612917 7.005556 3.892626 4.855447 4.168491 7 N 5.593537 5.932065 3.868765 2.773198 1.977614 8 N 5.646226 6.164805 2.860038 2.972225 2.558473 9 N 2.566860 5.628023 5.364747 4.193959 5.144249 10 N 9.353954 11.733151 12.328677 11.738345 12.701267 11 C 6.848806 6.458189 4.317237 4.052202 3.211434 12 C 6.916417 6.801462 2.896100 4.281313 3.817220 13 C 4.688259 6.135756 2.740763 2.421653 2.518815 14 C 3.348992 4.910510 2.960592 1.379148 1.911669 15 C 3.677943 3.694895 2.419540 2.480665 2.911819 16 C 3.537938 2.338481 3.598081 2.802452 3.115099 17 C 4.645209 1.341892 3.986073 4.126242 4.326297 18 C 5.578213 2.406737 3.566595 5.044504 5.285719 19 C 5.778930 3.573664 2.345466 4.841786 5.065190 20 C 5.095986 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865959 3.262767 2.399271 3.203499 22 C 1.743664 5.003523 4.684469 2.898243 3.849466 23 C 1.713995 5.962873 7.067593 4.494021 5.398830 24 C 2.543326 6.133003 6.678335 4.928692 5.885633 25 C 3.989335 7.157530 7.739617 6.384866 7.345250 26 C 4.701210 7.992273 9.068493 7.349979 8.294776 27 C 6.077617 9.085661 10.119876 8.684348 9.636419 28 C 6.764862 9.421991 10.018469 9.154037 10.116561 29 C 6.303063 8.735636 8.842075 8.410838 9.366016 30 C 4.986522 7.592668 7.623036 7.025029 7.979303 31 C 8.198426 10.685979 11.282790 10.584798 11.547622 32 H 7.361258 6.702827 5.274292 4.631970 3.698245 33 H 7.418196 7.313757 2.690152 4.967028 4.657755 34 H 2.936415 2.588766 4.475946 2.434722 2.754405 35 H 6.195007 2.678912 4.498645 6.013081 6.304053 36 H 3.745098 5.612073 3.074455 3.328886 4.064845 37 H 2.443464 6.553601 8.098395 5.259965 6.107174 38 H 4.422870 7.964297 9.393437 7.204411 8.114973 39 H 6.775225 9.823944 11.130204 9.478394 10.416752 40 H 7.130894 9.243898 8.997313 9.030884 9.970242 41 H 4.923902 7.213876 6.708908 6.577537 7.506562 42 H 5.270358 6.515867 2.260061 3.356429 3.554591 43 H 4.715480 6.955893 3.797529 2.586104 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613579 6.142173 0.000000 10 N 15.677855 14.227932 13.666031 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411365 12 C 1.322316 2.198671 1.340903 7.190167 14.592498 13 C 3.609396 2.432173 1.454960 4.901575 12.346234 14 C 4.488020 2.864532 2.437794 3.775502 11.376213 15 C 4.914452 3.691279 3.263635 3.600258 10.980306 16 C 5.553893 4.179622 4.191770 4.008192 11.117383 17 C 6.119524 5.106769 5.110179 4.809182 11.360784 18 C 6.358525 5.761519 5.465211 5.082005 11.230685 19 C 5.574326 5.236787 4.669593 5.043454 11.456499 20 C 4.685066 4.160988 3.461664 4.531479 11.495206 21 C 5.774449 4.321817 3.753371 2.410111 9.954337 22 C 7.084558 5.388699 5.041620 1.300413 8.874604 23 C 9.194331 7.251619 7.177808 2.308104 7.767833 24 C 9.301105 7.561721 7.250322 1.377926 6.863754 25 C 10.627512 8.973883 8.577432 2.459727 5.388565 26 C 11.808511 10.038847 9.751524 3.744388 4.831427 27 C 13.041856 11.339741 10.985195 4.881884 3.509013 28 C 13.211166 11.681264 11.179217 5.072238 2.595965 29 C 12.177710 10.791407 10.181881 4.223540 3.509220 30 C 10.850311 9.416968 8.840326 2.836811 4.832661 31 C 14.571951 13.089497 12.551239 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563828 16.167726 33 H 2.153213 3.226270 2.128752 7.333257 14.507208 34 H 5.896949 4.200270 4.475868 4.094456 11.194446 35 H 7.396389 6.845280 6.545869 5.496650 10.953447 36 H 6.014778 4.867770 4.026811 2.570903 9.720126 37 H 10.053726 8.028207 8.068578 3.351863 7.735411 38 H 11.853030 9.956607 9.808087 4.102395 5.634195 39 H 13.955064 12.182303 11.894913 5.848329 3.488703 40 H 12.495275 11.265386 10.552928 4.856230 3.489182 41 H 10.070038 8.785536 8.104054 2.460016 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128550 43 H 4.146496 2.796504 2.086466 5.128381 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622718 1.516490 0.000000 15 C 4.628712 4.122175 2.682955 1.561347 0.000000 16 C 5.024227 5.056558 3.890637 2.586332 1.481298 17 C 5.714582 5.736355 4.980066 3.819937 2.453980 18 C 6.258358 5.850914 5.294315 4.365695 2.817815 19 C 5.703002 4.905121 4.481224 3.868197 2.423774 20 C 4.781391 3.851010 3.153333 2.666161 1.471652 21 C 5.471209 4.789083 2.596784 1.469617 1.577444 22 C 6.610297 6.175265 3.881243 2.615900 2.671952 23 C 8.507054 8.406086 6.082308 4.783850 4.869793 24 C 8.797185 8.378068 6.037302 4.829519 4.722858 25 C 10.196042 9.647577 7.316273 6.184645 5.963939 26 C 11.282386 10.877390 8.511706 7.334575 7.169002 27 C 12.574000 12.067739 9.713651 8.584939 8.349683 28 C 12.880822 12.162909 9.875580 8.845530 8.506695 29 C 11.952316 11.086730 8.876132 7.929052 7.529491 30 C 10.587406 9.782267 7.545825 6.557550 6.198264 31 C 14.279614 13.501049 11.237137 10.243268 9.869087 32 H 1.080357 3.137543 4.463961 4.873689 5.390930 33 H 3.152845 1.080373 2.872351 4.071638 4.444632 34 H 5.138250 5.499729 4.171005 2.766480 2.224052 35 H 7.320272 6.898264 6.326541 5.359595 3.801153 36 H 5.938968 4.878414 2.758575 2.181299 2.210550 37 H 9.279485 9.328295 7.022082 5.721890 5.844137 38 H 11.212664 10.999969 8.625074 7.392723 7.329266 39 H 13.427760 13.012471 10.638096 9.481865 9.281455 40 H 12.381033 11.361384 9.251326 8.409309 7.941573 41 H 9.910318 8.963274 6.817131 5.928365 5.508982 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901894 3.166360 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735534 4.064910 3.639395 2.650409 22 C 3.088600 4.139923 4.662530 4.592851 3.875155 23 C 4.715959 5.577408 6.323495 6.625958 6.135023 24 C 4.820080 5.568046 6.007110 6.186779 5.769621 25 C 6.076274 6.649519 6.900630 7.103975 6.835690 26 C 7.117829 7.662467 8.026871 8.355844 8.122732 27 C 8.330967 8.774366 9.005053 9.331518 9.188238 28 C 8.636393 8.996466 9.002765 9.223598 9.150628 29 C 7.811405 8.161285 8.023427 8.114927 8.038950 30 C 6.503816 6.954333 6.912332 6.977339 6.801548 31 C 10.003410 10.292275 10.215364 10.439694 10.434622 32 H 5.542361 6.151457 6.821039 6.423015 5.614813 33 H 5.553280 6.154414 6.026904 4.910628 3.901618 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383878 3.707709 2.727290 37 H 5.540313 6.346032 7.181654 7.589424 7.141487 38 H 7.142811 7.748157 8.297251 8.704329 8.420669 39 H 9.176899 9.611838 9.914169 10.307561 10.173920 40 H 8.327792 8.601467 8.286626 8.284638 8.272077 41 H 5.986750 6.428281 6.241243 6.155532 5.961932 42 H 4.316296 5.255773 5.275259 4.260728 2.959178 43 H 4.669947 5.863860 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296554 7.324847 9.051771 9.462705 10.891167 33 H 5.004224 6.456254 8.791097 8.601122 9.774759 34 H 2.957807 3.053310 4.256115 4.662604 6.006918 35 H 4.884518 5.290008 6.705986 6.302892 7.011567 36 H 1.085515 2.132785 4.487766 3.915235 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476921 6.202064 7.348238 43 H 3.088170 4.117978 6.093899 6.143289 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912162 13.231739 13.614579 12.742874 11.368145 33 H 11.064291 12.184790 12.158872 11.007400 9.758411 34 H 6.903661 8.188276 8.664683 7.980577 6.655807 35 H 8.074057 8.937155 8.865993 7.918089 6.934146 36 H 6.279605 7.341879 7.314917 6.218860 4.926313 37 H 2.908177 4.245192 5.286800 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626683 9.738894 9.746276 8.644143 7.374196 43 H 8.543092 9.755005 9.981916 9.051230 7.732898 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061750 5.527246 6.130946 0.000000 35 H 9.992830 7.849709 7.017675 4.186073 0.000000 36 H 8.633564 6.862104 4.857733 3.968879 5.133710 37 H 6.629228 9.746043 9.767419 4.952515 7.506897 38 H 4.585855 11.765846 11.286065 6.767804 8.398916 39 H 2.674226 14.043825 13.169402 8.954139 9.822060 40 H 2.674246 13.218572 11.182810 8.615294 8.126002 41 H 4.599750 10.742176 8.866482 6.285975 6.313703 42 H 11.053983 5.194374 2.568139 4.800212 6.249697 43 H 11.343245 4.809707 3.514600 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346269 4.693898 2.458676 0.000000 40 H 6.532988 6.343169 4.959135 4.302032 0.000000 41 H 4.108965 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481131 8.871689 10.715920 8.898191 43 H 3.242769 6.967333 8.596902 10.638619 9.472868 41 42 43 41 H 0.000000 42 H 6.538571 0.000000 43 H 7.079551 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664268393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000006 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2669 1713. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000438 -0.000000093 -0.000001149 2 9 0.000000241 0.000002040 -0.000000094 3 9 0.000000604 0.000001118 0.000001113 4 8 -0.000000230 0.000000768 -0.000000894 5 1 -0.000000238 0.000001173 -0.000000981 6 7 0.000000387 0.000002156 0.000000165 7 7 -0.000000168 0.000001749 -0.000000581 8 7 0.000000153 0.000001270 -0.000000041 9 7 -0.000000133 -0.000000751 -0.000000021 10 7 -0.000000163 -0.000003593 0.000000660 11 6 0.000000098 0.000002333 -0.000000497 12 6 0.000000476 0.000001583 0.000000371 13 6 0.000000054 0.000000623 0.000000016 14 6 0.000000006 0.000000574 -0.000000207 15 6 0.000000183 0.000000966 0.000000205 16 6 0.000000135 0.000001275 -0.000000056 17 6 0.000000332 0.000001798 0.000000223 18 6 0.000000625 0.000001512 0.000000889 19 6 0.000000650 0.000001372 0.000001141 20 6 0.000000442 0.000001162 0.000000866 21 6 0.000000047 0.000000091 0.000000091 22 6 -0.000000182 -0.000000243 -0.000000295 23 6 -0.000000507 -0.000000695 -0.000001024 24 6 -0.000000300 -0.000000970 -0.000000457 25 6 -0.000000296 -0.000001534 -0.000000174 26 6 -0.000000459 -0.000001842 -0.000000669 27 6 -0.000000479 -0.000002451 -0.000000397 28 6 -0.000000216 -0.000002672 0.000000176 29 6 0.000000016 -0.000002240 0.000000613 30 6 -0.000000075 -0.000001850 0.000000396 31 6 -0.000000283 -0.000003021 0.000000749 32 1 0.000000015 0.000002720 -0.000000782 33 1 0.000000547 0.000001382 0.000000833 34 1 -0.000000092 0.000001286 -0.000000613 35 1 0.000000676 0.000001650 0.000001131 36 1 0.000000168 -0.000000175 0.000000465 37 1 -0.000000701 -0.000000837 -0.000001466 38 1 -0.000000665 -0.000001695 -0.000001106 39 1 -0.000000626 -0.000002615 -0.000000669 40 1 0.000000143 -0.000002452 0.000001200 41 1 0.000000094 -0.000001534 0.000000756 42 1 0.000000249 0.000000396 0.000000463 43 1 -0.000000092 0.000000264 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000056 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 4.68D-11 DEPred=-1.62D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.73572310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61802 0.38198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64379 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86327 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00001 0.00002 -0.82764 D21 -2.98107 0.00000 0.00001 0.00001 0.00002 -2.98106 D22 1.22518 0.00000 0.00001 0.00001 0.00002 1.22520 D23 2.30568 0.00000 0.00001 0.00001 0.00002 2.30570 D24 0.15226 0.00000 0.00001 0.00001 0.00002 0.15228 D25 -1.92466 0.00000 0.00001 0.00001 0.00002 -1.92464 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00001 2.45052 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00002 -2.86867 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00001 2.87683 D51 2.30127 0.00000 0.00000 0.00001 0.00002 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05979 -0.00000 -0.00001 -0.00001 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00002 3.06511 D55 -2.48635 -0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22670 -0.00000 -0.00001 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00001 -0.00001 -0.00002 -2.05117 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11254 0.00000 -0.00000 -0.00000 -0.00000 -0.11254 D76 3.01608 -0.00000 -0.00000 -0.00001 -0.00001 3.01607 D77 1.20738 -0.00000 -0.00000 -0.00000 -0.00000 1.20738 D78 -1.94718 -0.00000 -0.00000 -0.00000 -0.00000 -1.94719 D79 -2.72966 0.00000 -0.00000 -0.00000 -0.00000 -2.72966 D80 0.39896 -0.00000 -0.00000 -0.00000 -0.00000 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11819 D86 0.02441 0.00000 0.00000 -0.00000 -0.00000 0.02440 D87 0.02599 0.00000 0.00000 -0.00000 -0.00000 0.02598 D88 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13833 0.00000 0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.865814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297857 7.303300 2 9 0 -1.115650 7.886279 3.839805 3 9 0 3.871845 9.625139 3.880097 4 8 0 3.127814 5.625987 4.908682 5 1 0 3.270949 5.387742 3.971072 6 7 0 5.252041 7.466622 0.949496 7 7 0 4.356814 6.059009 2.460688 8 7 0 4.951657 7.099800 3.082317 9 7 0 2.052668 7.546153 8.478880 10 7 0 -0.381727 9.414898 15.449840 11 6 0 4.559850 6.325053 1.182968 12 6 0 5.477023 7.928141 2.168063 13 6 0 4.940469 7.187630 4.534580 14 6 0 3.542869 6.931907 5.064730 15 6 0 2.414127 8.001708 4.925896 16 6 0 1.062393 7.494015 4.595284 17 6 0 0.109785 8.335842 4.151056 18 6 0 0.327102 9.769088 4.247087 19 6 0 1.611727 10.168289 4.193250 20 6 0 2.643277 9.340754 4.360029 21 6 0 3.073859 7.582674 6.296113 22 6 0 2.299740 6.919823 7.366342 23 6 0 1.022797 5.519435 8.877784 24 6 0 1.327063 6.766048 9.352730 25 6 0 0.954271 7.320385 10.668129 26 6 0 0.240994 6.558372 11.603390 27 6 0 -0.105539 7.092117 12.834197 28 6 0 0.262386 8.406716 13.145990 29 6 0 0.975732 9.178363 12.222460 30 6 0 1.316729 8.633828 10.993408 31 6 0 -0.094499 8.965108 14.422089 32 1 0 4.195757 5.673659 0.401755 33 1 0 5.998578 8.836185 2.433851 34 1 0 0.841151 6.442051 4.726844 35 1 0 -0.509986 10.399734 4.541430 36 1 0 3.695237 8.382489 6.686661 37 1 0 0.469841 4.725183 9.357385 38 1 0 -0.047720 5.538382 11.374889 39 1 0 -0.657311 6.498921 13.554534 40 1 0 1.257598 10.195550 12.470312 41 1 0 1.868603 9.222111 10.270237 42 1 0 5.320254 8.165801 4.818343 43 1 0 5.591572 6.411154 4.945008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943342 5.282080 0.000000 4 O 2.826297 4.925282 4.195806 0.000000 5 H 3.701050 5.049967 4.280758 0.977937 0.000000 6 N 7.612922 7.005532 3.892628 4.855453 4.168499 7 N 5.593534 5.932009 3.868746 2.773197 1.977615 8 N 5.646227 6.164783 2.860032 2.972227 2.558477 9 N 2.566860 5.628049 5.364736 4.193959 5.144247 10 N 9.353955 11.733210 12.328667 11.738345 12.701265 11 C 6.848807 6.458136 4.317224 4.052205 3.211440 12 C 6.916422 6.801456 2.896110 4.281319 3.817229 13 C 4.688259 6.135748 2.740759 2.421652 2.518817 14 C 3.348992 4.910505 2.960588 1.379148 1.911668 15 C 3.677943 3.694894 2.419539 2.480665 2.911813 16 C 3.537940 2.338481 3.598084 2.802448 3.115084 17 C 4.645216 1.341893 3.986076 4.126235 4.326274 18 C 5.578225 2.406737 3.566596 5.044500 5.285698 19 C 5.778939 3.573665 2.345466 4.841784 5.065177 20 C 5.095986 4.063946 1.349293 3.786198 4.021388 21 C 2.868054 4.865964 3.262757 2.399271 3.203497 22 C 1.743664 5.003537 4.684459 2.898243 3.849465 23 C 1.713995 5.962897 7.067586 4.494021 5.398829 24 C 2.543326 6.133033 6.678326 4.928692 5.885632 25 C 3.989335 7.157570 7.739607 6.384865 7.345249 26 C 4.701210 7.992313 9.068484 7.349979 8.294775 27 C 6.077617 9.085709 10.119867 8.684348 9.636418 28 C 6.764862 9.422044 10.018459 9.154036 10.116560 29 C 6.303063 8.735689 8.842064 8.410837 9.366015 30 C 4.986522 7.592715 7.623025 7.025028 7.979301 31 C 8.198427 10.686035 11.282780 10.584798 11.547621 32 H 7.361258 6.702755 5.274275 4.631972 3.698248 33 H 7.418204 7.313773 2.690180 4.967036 4.657765 34 H 2.936411 2.588764 4.475951 2.434719 2.754392 35 H 6.195024 2.678911 4.498645 6.013079 6.304034 36 H 3.745098 5.612081 3.074438 3.328886 4.064844 37 H 2.443464 6.553624 8.098388 5.259965 6.107173 38 H 4.422870 7.964332 9.393428 7.204410 8.114972 39 H 6.775225 9.823990 11.130195 9.478394 10.416751 40 H 7.130894 9.243954 8.997302 9.030884 9.970240 41 H 4.923902 7.213922 6.708897 6.577537 7.506560 42 H 5.270356 6.515868 2.260058 3.356428 3.554593 43 H 4.715480 6.955882 3.797525 2.586099 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613570 6.142170 0.000000 10 N 15.677853 14.227924 13.666026 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592498 13 C 3.609396 2.432173 1.454960 4.901574 12.346229 14 C 4.488022 2.864523 2.437793 3.775501 11.376211 15 C 4.914451 3.691255 3.263630 3.600260 10.980313 16 C 5.553887 4.179587 4.191759 4.008201 11.117403 17 C 6.119503 5.106717 5.110159 4.809206 11.360830 18 C 6.358495 5.761465 5.465189 5.082036 11.230742 19 C 5.574300 5.236741 4.669575 5.043476 11.456538 20 C 4.685056 4.160956 3.461653 4.531484 11.495219 21 C 5.774448 4.321807 3.753369 2.410111 9.954337 22 C 7.084559 5.388691 5.041619 1.300413 8.874604 23 C 9.194334 7.251616 7.177808 2.308104 7.767833 24 C 9.301107 7.561715 7.250320 1.377926 6.863754 25 C 10.627513 8.973876 8.577429 2.459727 5.388565 26 C 11.808512 10.038841 9.751522 3.744388 4.831427 27 C 13.041856 11.339735 10.985192 4.881884 3.509014 28 C 13.211165 11.681256 11.179213 5.072238 2.595965 29 C 12.177708 10.791398 10.181876 4.223540 3.509220 30 C 10.850309 9.416958 8.840322 2.836810 4.832661 31 C 14.571949 13.089488 12.551235 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167717 33 H 2.153213 3.226270 2.128752 7.333264 14.507211 34 H 5.896952 4.200246 4.475864 4.094458 11.194457 35 H 7.396356 6.845226 6.545847 5.496692 10.953527 36 H 6.014774 4.867760 4.026807 2.570903 9.720124 37 H 10.053731 8.028205 8.068578 3.351863 7.735412 38 H 11.853033 9.956603 9.808086 4.102395 5.634195 39 H 13.955066 12.182298 11.894911 5.848329 3.488703 40 H 12.495271 11.265375 10.552923 4.856230 3.489182 41 H 10.070034 8.785525 8.104049 2.460015 5.650614 42 H 3.932108 3.305348 2.070268 4.945767 12.128543 43 H 4.146493 2.796512 2.086467 5.128383 12.452079 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058399 3.622723 1.516490 0.000000 15 C 4.628695 4.122183 2.682957 1.561348 0.000000 16 C 5.024200 5.056562 3.890634 2.586330 1.481297 17 C 5.714534 5.736351 4.980060 3.819934 2.453980 18 C 6.258303 5.850906 5.294311 4.365694 2.817815 19 C 5.702955 4.905115 4.481223 3.868198 2.423776 20 C 4.781362 3.851013 3.153333 2.666161 1.471652 21 C 5.471201 4.789086 2.596785 1.469616 1.577444 22 C 6.610293 6.175269 3.881243 2.615900 2.671953 23 C 8.507054 8.406091 6.082306 4.783850 4.869794 24 C 8.797182 8.378071 6.037301 4.829518 4.722861 25 C 10.196037 9.647579 7.316271 6.184645 5.963943 26 C 11.282383 10.877393 8.511704 7.334574 7.169006 27 C 12.573997 12.067740 9.713648 8.584938 8.349688 28 C 12.880816 12.162909 9.875576 8.845529 8.506701 29 C 11.952308 11.086729 8.876128 7.929051 7.529497 30 C 10.587399 9.782267 7.545822 6.557549 6.198270 31 C 14.279608 13.501049 11.237133 10.243267 9.869094 32 H 1.080357 3.137543 4.463961 4.873683 5.390907 33 H 3.152845 1.080373 2.872350 4.071648 4.444652 34 H 5.138236 5.499739 4.171002 2.766478 2.224051 35 H 7.320214 6.898254 6.326541 5.359598 3.801154 36 H 5.938959 4.878414 2.758576 2.181299 2.210549 37 H 9.279486 9.328300 7.022080 5.721889 5.844139 38 H 11.212663 10.999972 8.625072 7.392722 7.329268 39 H 13.427757 13.012473 10.638093 9.481864 9.281459 40 H 12.381024 11.361383 9.251322 8.409308 7.941581 41 H 9.910309 8.963274 6.817128 5.928364 5.508988 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901899 3.166354 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064921 3.639405 2.650409 22 C 3.088605 4.139937 4.662549 4.592865 3.875157 23 C 4.715967 5.577428 6.323520 6.625975 6.135026 24 C 4.820091 5.568072 6.007142 6.186801 5.769627 25 C 6.076288 6.649553 6.900672 7.104003 6.835697 26 C 7.117842 7.662500 8.026912 8.355871 8.122739 27 C 8.330983 8.774403 9.005099 9.331549 9.188247 28 C 8.636411 8.996508 9.002817 9.223633 9.150638 29 C 7.811424 8.161327 8.023481 8.114964 8.038961 30 C 6.503833 6.954372 6.912382 6.977373 6.801558 31 C 10.003430 10.292319 10.215420 10.439732 10.434634 32 H 5.542324 6.151393 6.820967 6.422954 5.614776 33 H 5.553300 6.154431 6.026920 4.910647 3.901641 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391689 4.383892 3.707721 2.727290 37 H 5.540321 6.346051 7.181678 7.589440 7.141491 38 H 7.142821 7.748184 8.297285 8.704352 8.420675 39 H 9.176914 9.611874 9.914214 10.307591 10.173929 40 H 8.327812 8.601512 8.286683 8.284679 8.272090 41 H 5.986767 6.428319 6.241294 6.155567 5.961942 42 H 4.316298 5.255775 5.275265 4.260736 2.959185 43 H 4.669942 5.863853 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296543 7.324840 9.051770 9.462699 10.891160 33 H 5.004233 6.456262 8.791104 8.601129 9.774765 34 H 2.957805 3.053309 4.256116 4.662607 6.006924 35 H 4.884535 5.290034 6.706020 6.302938 7.011624 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730819 4.045259 2.677187 2.147296 42 H 2.751388 4.143461 6.476917 6.202060 7.348233 43 H 3.088175 4.117981 6.093898 6.143289 7.421952 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231734 13.614571 12.742863 11.368135 33 H 11.064297 12.184795 12.158876 11.007404 9.758416 34 H 6.903666 8.188283 8.664692 7.980587 6.655815 35 H 8.074113 8.937219 8.866066 7.918164 6.934214 36 H 6.279604 7.341877 7.314916 6.218858 4.926311 37 H 2.908177 4.245193 5.286800 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626678 9.738888 9.746270 8.644137 7.374191 43 H 8.543091 9.755003 9.981914 9.051228 7.732897 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061761 5.527224 6.130966 0.000000 35 H 9.992907 7.849631 7.017691 4.186072 0.000000 36 H 8.633562 6.862093 4.857737 3.968877 5.133731 37 H 6.629228 9.746044 9.767426 4.952516 7.506930 38 H 4.585855 11.765843 11.286071 6.767807 8.398964 39 H 2.674226 14.043821 13.169406 8.954146 9.822122 40 H 2.674246 13.218560 11.182813 8.615304 8.126082 41 H 4.599750 10.742164 8.866486 6.285984 6.313771 42 H 11.053976 5.194373 2.568140 4.800213 6.249706 43 H 11.343243 4.809714 3.514590 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108963 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481128 8.871684 10.715914 8.898184 43 H 3.242777 6.967331 8.596902 10.638617 9.472866 41 42 43 41 H 0.000000 42 H 6.538565 0.000000 43 H 7.079551 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276402 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663808967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000009 -0.000005 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1659 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2152 366. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000506 -0.000000115 -0.000001073 2 9 0.000000283 0.000002116 -0.000000036 3 9 0.000000556 0.000001104 0.000001072 4 8 -0.000000261 0.000000754 -0.000000848 5 1 -0.000000244 0.000001205 -0.000000964 6 7 0.000000332 0.000002287 0.000000087 7 7 0.000000059 0.000001679 -0.000000618 8 7 0.000000175 0.000001272 -0.000000028 9 7 -0.000000088 -0.000000696 -0.000000018 10 7 -0.000000206 -0.000003549 0.000000737 11 6 0.000000123 0.000002234 -0.000000400 12 6 0.000000289 0.000001635 0.000000327 13 6 0.000000074 0.000000584 -0.000000029 14 6 0.000000000 0.000000673 -0.000000225 15 6 0.000000261 0.000000843 0.000000235 16 6 0.000000092 0.000001339 -0.000000150 17 6 0.000000280 0.000001633 0.000000191 18 6 0.000000616 0.000001731 0.000000935 19 6 0.000000607 0.000001368 0.000001240 20 6 0.000000521 0.000001070 0.000000844 21 6 0.000000049 0.000000152 -0.000000029 22 6 -0.000000126 -0.000000223 -0.000000312 23 6 -0.000000527 -0.000000727 -0.000001087 24 6 -0.000000318 -0.000001030 -0.000000415 25 6 -0.000000287 -0.000001581 -0.000000240 26 6 -0.000000496 -0.000001869 -0.000000578 27 6 -0.000000475 -0.000002417 -0.000000388 28 6 -0.000000230 -0.000002533 0.000000300 29 6 -0.000000032 -0.000002294 0.000000670 30 6 -0.000000055 -0.000001718 0.000000480 31 6 -0.000000185 -0.000003191 0.000000413 32 1 0.000000064 0.000002689 -0.000000768 33 1 0.000000524 0.000001399 0.000000847 34 1 -0.000000071 0.000001273 -0.000000630 35 1 0.000000683 0.000001601 0.000001173 36 1 0.000000151 -0.000000206 0.000000483 37 1 -0.000000692 -0.000000844 -0.000001466 38 1 -0.000000673 -0.000001693 -0.000001104 39 1 -0.000000623 -0.000002616 -0.000000700 40 1 0.000000140 -0.000002468 0.000001171 41 1 0.000000092 -0.000001539 0.000000767 42 1 0.000000229 0.000000371 0.000000476 43 1 -0.000000107 0.000000297 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 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= -5.46D-12 DEPred=-2.87D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.62855122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00012719 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99854 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03164 0.00000 0.00000 0.00001 0.00001 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10665 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00002 -0.00002 3.13787 D5 -0.89812 -0.00000 0.00000 0.00000 0.00000 -0.89812 D6 1.64377 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86325 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13440 D18 -3.13681 -0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 -0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82764 -0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 0.00000 -0.00002 -0.00002 -2.98107 D22 1.22520 -0.00000 0.00000 -0.00002 -0.00002 1.22519 D23 2.30570 -0.00000 0.00000 -0.00002 -0.00002 2.30568 D24 0.15228 -0.00000 0.00000 -0.00003 -0.00003 0.15226 D25 -1.92464 -0.00000 0.00000 -0.00003 -0.00003 -1.92467 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13970 D30 1.20838 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29079 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86349 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61643 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 0.00000 -0.00001 -0.00001 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00001 -0.00001 -0.06959 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 0.00000 -0.00002 -0.00002 -2.86869 D48 0.28797 0.00000 0.00000 -0.00002 -0.00002 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00001 -0.00001 -0.27983 D50 2.87683 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30129 -0.00000 0.00000 -0.00002 -0.00002 2.30127 D52 -0.82525 -0.00000 0.00000 -0.00002 -0.00002 -0.82527 D53 0.05976 0.00000 0.00000 0.00002 0.00002 0.05979 D54 3.06511 0.00000 0.00000 0.00002 0.00002 3.06513 D55 -2.48637 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22668 0.00000 0.00000 0.00002 0.00002 1.22670 D58 -2.05117 0.00000 0.00000 0.00002 0.00002 -2.05114 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00001 -0.00001 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11254 -0.00000 0.00000 0.00003 0.00003 -0.11251 D76 3.01607 0.00000 0.00000 0.00003 0.00003 3.01611 D77 1.20738 0.00000 0.00000 0.00003 0.00003 1.20741 D78 -1.94719 0.00000 0.00000 0.00003 0.00003 -1.94716 D79 -2.72966 -0.00000 0.00000 0.00002 0.00002 -2.72964 D80 0.39896 0.00000 0.00000 0.00002 0.00002 0.39898 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13996 0.00000 0.00000 0.00002 0.00002 -3.13993 D84 -0.00083 -0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11819 -0.00000 0.00000 0.00019 0.00019 -3.11800 D86 0.02440 0.00000 0.00000 0.00019 0.00019 0.02459 D87 0.02598 0.00000 0.00000 0.00020 0.00020 0.02618 D88 -3.11461 0.00000 0.00000 0.00020 0.00020 -3.11441 D89 -3.13903 0.00000 0.00000 0.00001 0.00001 -3.13901 D90 0.00426 0.00000 0.00000 0.00002 0.00002 0.00428 D91 0.00158 0.00000 0.00000 0.00001 0.00001 0.00159 D92 -3.13833 -0.00000 0.00000 0.00002 0.00002 -3.13830 D93 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13945 D94 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00116 D96 3.14095 0.00000 0.00000 -0.00001 -0.00001 3.14094 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 0.00000 0.00000 -0.00002 -0.00002 3.13905 D100 -0.00165 0.00000 0.00000 -0.00001 -0.00001 -0.00166 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00001 -0.00001 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000716 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.672584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662857 5.297839 7.303293 2 9 0 -1.115641 7.886426 3.839897 3 9 0 3.871908 9.625119 3.880112 4 8 0 3.127783 5.625972 4.908656 5 1 0 3.270902 5.387737 3.971042 6 7 0 5.252008 7.466606 0.949473 7 7 0 4.356790 6.058980 2.460659 8 7 0 4.951651 7.099757 3.082294 9 7 0 2.052691 7.546128 8.478878 10 7 0 -0.381823 9.414927 15.449783 11 6 0 4.559811 6.325039 1.182939 12 6 0 5.477011 7.928106 2.168042 13 6 0 4.940478 7.187570 4.534559 14 6 0 3.542875 6.931880 5.064720 15 6 0 2.414163 8.001713 4.925915 16 6 0 1.062407 7.494070 4.595316 17 6 0 0.109815 8.335940 4.151134 18 6 0 0.327181 9.769178 4.247200 19 6 0 1.611817 10.168337 4.193345 20 6 0 2.643344 9.340764 4.360073 21 6 0 3.073898 7.582639 6.296119 22 6 0 2.299761 6.919796 7.366341 23 6 0 1.022790 5.519423 8.877774 24 6 0 1.327071 6.766031 9.352724 25 6 0 0.954268 7.320375 10.668117 26 6 0 0.241172 6.558293 11.603459 27 6 0 -0.105386 7.092048 12.834254 28 6 0 0.262336 8.406726 13.145955 29 6 0 0.975508 9.178440 12.222346 30 6 0 1.316530 8.633894 10.993306 31 6 0 -0.094575 8.965128 14.422042 32 1 0 4.195702 5.673658 0.401724 33 1 0 5.998581 8.836139 2.433836 34 1 0 0.841136 6.442110 4.726853 35 1 0 -0.509881 10.399841 4.541582 36 1 0 3.695302 8.382430 6.686675 37 1 0 0.469804 4.725186 9.357365 38 1 0 -0.047370 5.538237 11.375035 39 1 0 -0.657017 6.498798 13.554655 40 1 0 1.257219 10.195687 12.470128 41 1 0 1.868270 9.222229 10.270075 42 1 0 5.320292 8.165728 4.818330 43 1 0 5.591562 6.411072 4.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139645 0.000000 3 F 5.943351 5.282075 0.000000 4 O 2.826298 4.925296 4.195808 0.000000 5 H 3.701052 5.049991 4.280758 0.977937 0.000000 6 N 7.612922 7.005552 3.892621 4.855450 4.168496 7 N 5.593542 5.932062 3.868760 2.773201 1.977619 8 N 5.646229 6.164808 2.860037 2.972227 2.558477 9 N 2.566861 5.627990 5.364738 4.193961 5.144247 10 N 9.353953 11.733041 12.328654 11.738350 12.701266 11 C 6.848811 6.458182 4.317230 4.052205 3.211439 12 C 6.916420 6.801463 2.896099 4.281315 3.817224 13 C 4.688259 6.135759 2.740764 2.421653 2.518816 14 C 3.348994 4.910511 2.960591 1.379149 1.911669 15 C 3.677950 3.694895 2.419540 2.480664 2.911813 16 C 3.537953 2.338481 3.598081 2.802454 3.115094 17 C 4.645224 1.341892 3.986073 4.126245 4.326292 18 C 5.578226 2.406737 3.566595 5.044506 5.285715 19 C 5.778939 3.573664 2.345466 4.841787 5.065187 20 C 5.095992 4.063945 1.349293 3.786199 4.021392 21 C 2.868056 4.865958 3.262765 2.399271 3.203497 22 C 1.743664 5.003514 4.684466 2.898243 3.849465 23 C 1.713995 5.962868 7.067591 4.494023 5.398830 24 C 2.543326 6.132975 6.678328 4.928695 5.885633 25 C 3.989334 7.157480 7.739605 6.384869 7.345249 26 C 4.701209 7.992357 9.068504 7.349975 8.294773 27 C 6.077615 9.085709 10.119881 8.684346 9.636417 28 C 6.764861 9.421902 10.018450 9.154041 10.116560 29 C 6.303063 8.735425 8.842032 8.410849 9.366018 30 C 4.986522 7.592458 7.622993 7.025040 7.979304 31 C 8.198425 10.685877 11.282769 10.584803 11.547622 32 H 7.361263 6.702816 5.274283 4.631972 3.698248 33 H 7.418199 7.313763 2.690157 4.967031 4.657759 34 H 2.936431 2.588767 4.475947 2.434725 2.754399 35 H 6.195019 2.678910 4.498646 6.013082 6.304048 36 H 3.745096 5.612070 3.074454 3.328887 4.064845 37 H 2.443465 6.553589 8.098393 5.259969 6.107176 38 H 4.422867 7.964515 9.393467 7.204397 8.114967 39 H 6.775223 9.824071 11.130222 9.478388 10.416748 40 H 7.130893 9.243594 8.997251 9.030900 9.970244 41 H 4.923903 7.213548 6.708839 6.577556 7.506565 42 H 5.270356 6.515871 2.260065 3.356429 3.554593 43 H 4.715473 6.955892 3.797531 2.586099 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184884 1.350373 0.000000 9 N 8.181314 6.613580 6.142177 0.000000 10 N 15.677851 14.227936 13.666044 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411359 12 C 1.322316 2.198671 1.340903 7.190169 14.592505 13 C 3.609397 2.432173 1.454960 4.901585 12.346260 14 C 4.488020 2.864532 2.437795 3.775504 11.376217 15 C 4.914448 3.691273 3.263635 3.600245 10.980278 16 C 5.553890 4.179618 4.191771 4.008170 11.117326 17 C 6.119520 5.106765 5.110181 4.809152 11.360695 18 C 6.358519 5.761515 5.465212 5.081972 11.230585 19 C 5.574321 5.236783 4.669595 5.043426 11.456423 20 C 4.685060 4.160983 3.461664 4.531462 11.495164 21 C 5.774448 4.321817 3.753373 2.410111 9.954338 22 C 7.084558 5.388700 5.041624 1.300413 8.874604 23 C 9.194333 7.251624 7.177813 2.308105 7.767830 24 C 9.301105 7.561724 7.250327 1.377926 6.863753 25 C 10.627511 8.973886 8.577438 2.459728 5.388564 26 C 11.808511 10.038845 9.751516 3.744386 4.831427 27 C 13.041855 11.339741 10.985191 4.881883 3.509013 28 C 13.211163 11.681268 11.179227 5.072239 2.595965 29 C 12.177705 10.791415 10.181905 4.223543 3.509220 30 C 10.850305 9.416976 8.840350 2.836814 4.832660 31 C 14.571947 13.089501 12.551251 6.476535 1.158051 32 H 2.151853 2.100865 3.129005 8.563823 16.167712 33 H 2.153213 3.226269 2.128752 7.333261 14.507220 34 H 5.896947 4.200267 4.475870 4.094438 11.194396 35 H 7.396383 6.845276 6.545870 5.496613 10.953324 36 H 6.014778 4.867772 4.026814 2.570907 9.720136 37 H 10.053731 8.028214 8.068585 3.351863 7.735406 38 H 11.853031 9.956600 9.808063 4.102390 5.634196 39 H 13.955065 12.182301 11.894901 5.848327 3.488703 40 H 12.495267 11.265396 10.552963 4.856234 3.489182 41 H 10.070030 8.785548 8.104093 2.460022 5.650613 42 H 3.932109 3.305349 2.070268 4.945780 12.128579 43 H 4.146500 2.796505 2.086466 5.128397 12.452130 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537058 0.000000 14 C 4.058403 3.622719 1.516490 0.000000 15 C 4.628705 4.122174 2.682956 1.561346 0.000000 16 C 5.024220 5.056558 3.890639 2.586334 1.481298 17 C 5.714575 5.736355 4.980068 3.819938 2.453980 18 C 6.258350 5.850914 5.294316 4.365695 2.817815 19 C 5.702995 4.905121 4.481226 3.868196 2.423774 20 C 4.781383 3.851009 3.153334 2.666160 1.471651 21 C 5.471207 4.789083 2.596786 1.469616 1.577445 22 C 6.610297 6.175267 3.881248 2.615901 2.671949 23 C 8.507057 8.406090 6.082312 4.783852 4.869792 24 C 8.797185 8.378071 6.037311 4.829520 4.722850 25 C 10.196039 9.647580 7.316286 6.184648 5.963924 26 C 11.282388 10.877384 8.511687 7.334570 7.169027 27 C 12.574001 12.067735 9.713641 8.584936 8.349697 28 C 12.880817 12.162914 9.875601 8.845534 8.506671 29 C 11.952306 11.086744 8.876183 7.929062 7.529430 30 C 10.587397 9.782281 7.545878 6.557560 6.198200 31 C 14.279609 13.501055 11.237162 10.243272 9.869061 32 H 1.080357 3.137542 4.463960 4.873688 5.390921 33 H 3.152844 1.080373 2.872351 4.071640 4.444635 34 H 5.138246 5.499730 4.171006 2.766482 2.224051 35 H 7.320264 6.898264 6.326543 5.359595 3.801153 36 H 5.938968 4.878416 2.758579 2.181300 2.210551 37 H 9.279489 9.328300 7.022088 5.721893 5.844135 38 H 11.212670 10.999953 8.625024 7.392711 7.329325 39 H 13.427764 13.012462 10.638069 9.481859 9.281490 40 H 12.381020 11.361405 9.251401 8.409324 7.941485 41 H 9.910304 8.963297 6.817217 5.928383 5.508874 42 H 4.145181 2.665530 1.087004 2.177683 2.912741 43 H 3.901897 3.166363 1.093298 2.117239 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759554 2.369698 1.346298 0.000000 20 C 2.442330 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735534 4.064908 3.639392 2.650407 22 C 3.088594 4.139914 4.662520 4.592841 3.875149 23 C 4.715957 5.577403 6.323488 6.625952 6.135020 24 C 4.820063 5.568021 6.007082 6.186756 5.769609 25 C 6.076246 6.649476 6.900583 7.103937 6.835668 26 C 7.117877 7.662535 8.026937 8.355889 8.122759 27 C 8.330994 8.774404 9.005089 9.331541 9.188253 28 C 8.636346 8.996393 9.002684 9.223535 9.150593 29 C 7.811289 8.161109 8.023232 8.114780 8.038866 30 C 6.503695 6.954154 6.912136 6.977190 6.801462 31 C 10.003357 10.292192 10.215272 10.439623 10.434583 32 H 5.542351 6.151446 6.821028 6.423005 5.614802 33 H 5.553285 6.154420 6.026909 4.910634 3.901622 34 H 1.082997 2.110184 3.400529 3.842310 3.432881 35 H 3.304312 2.190013 1.088609 2.162514 3.331278 36 H 3.477801 4.391679 4.383873 3.707704 2.727288 37 H 5.540308 6.346021 7.181642 7.589414 7.141482 38 H 7.142931 7.748329 8.297420 8.704447 8.420739 39 H 9.176968 9.611937 9.914270 10.307631 10.173962 40 H 8.327625 8.601212 8.286339 8.284420 8.271954 41 H 5.986554 6.427994 6.240923 6.155285 5.961788 42 H 4.316301 5.255777 5.275263 4.260732 2.959183 43 H 4.669946 5.863860 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889582 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724578 3.019857 2.507617 1.401478 27 C 7.286682 5.975992 4.404505 3.778793 2.422221 28 C 7.450117 6.306029 5.208855 4.267803 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130345 3.776465 2.486068 1.400827 31 C 8.830692 7.726522 6.622710 5.705707 4.230513 32 H 6.296551 7.324844 9.051773 9.462701 10.891161 33 H 5.004225 6.456257 8.791100 8.601126 9.774764 34 H 2.957809 3.053305 4.256113 4.662589 6.006893 35 H 4.884516 5.289996 6.705976 6.302860 7.011510 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931285 3.482705 1.080099 2.213590 2.947505 38 H 6.302164 4.846375 2.716966 2.736112 2.163107 39 H 8.232908 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751389 4.143467 6.476924 6.202072 7.348251 43 H 3.088172 4.117983 6.093902 6.143302 7.421975 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790740 2.407660 1.386855 0.000000 31 C 3.721557 2.455527 1.437914 2.455452 3.722521 32 H 11.912168 13.231742 13.614568 12.742851 11.368124 33 H 11.064282 12.184785 12.158882 11.007423 9.758434 34 H 6.903707 8.188302 8.664641 7.980475 6.655701 35 H 8.074136 8.937199 8.865893 7.917849 6.933909 36 H 6.279590 7.341869 7.314926 6.218887 4.926343 37 H 2.908177 4.245190 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409085 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626662 9.738882 9.746299 8.644200 7.374254 43 H 8.543056 9.754985 9.981954 9.051323 7.732993 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061703 5.527239 6.130950 0.000000 35 H 9.992716 7.849697 7.017681 4.186072 0.000000 36 H 8.633574 6.862103 4.857735 3.968880 5.133706 37 H 6.629222 9.746046 9.767424 4.952511 7.506881 38 H 4.585855 11.765863 11.286041 6.767921 8.399118 39 H 2.674225 14.043836 13.169388 8.954204 9.822182 40 H 2.674246 13.218540 11.182846 8.615148 8.125648 41 H 4.599749 10.742143 8.866520 6.285807 6.313319 42 H 11.054009 5.194374 2.568139 4.800216 6.249702 43 H 11.343290 4.809710 3.514601 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639107 2.235959 0.000000 39 H 8.346250 4.693898 2.458677 0.000000 40 H 6.533029 6.343162 4.959136 4.302033 0.000000 41 H 4.109022 4.797098 4.296791 4.958086 2.482184 42 H 2.485613 7.481137 8.871634 10.715889 8.898276 43 H 3.242775 6.967340 8.596808 10.638566 9.473004 41 42 43 41 H 0.000000 42 H 6.538668 0.000000 43 H 7.079706 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675749472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000121 0.000097 -0.000061 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1926 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3189 965. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000226 0.000000064 -0.000001337 2 9 -0.000000005 0.000001888 -0.000000093 3 9 0.000000435 0.000001045 0.000001089 4 8 -0.000000329 0.000001329 -0.000000639 5 1 -0.000000112 0.000001009 -0.000001210 6 7 0.000000248 0.000001901 0.000000397 7 7 -0.000000068 0.000001690 -0.000000435 8 7 -0.000000193 0.000001348 -0.000000324 9 7 -0.000000212 -0.000000891 -0.000000098 10 7 -0.000000181 -0.000003734 0.000000492 11 6 -0.000000025 0.000002196 -0.000000623 12 6 0.000000788 0.000001775 0.000000904 13 6 -0.000000054 0.000000727 0.000000192 14 6 -0.000000030 -0.000000233 -0.000000591 15 6 0.000000488 0.000001432 0.000000257 16 6 0.000000168 0.000001081 -0.000000018 17 6 0.000000648 0.000002231 0.000000213 18 6 0.000000386 0.000000920 0.000000901 19 6 0.000000645 0.000001597 0.000001011 20 6 0.000000678 0.000001271 0.000000879 21 6 -0.000000495 -0.000000204 0.000000302 22 6 0.000000059 -0.000000180 -0.000000258 23 6 -0.000000589 -0.000000695 -0.000001067 24 6 -0.000000064 -0.000000902 -0.000000561 25 6 -0.000000208 -0.000001439 -0.000000068 26 6 -0.000000505 -0.000001830 -0.000000529 27 6 -0.000000346 -0.000002169 -0.000000413 28 6 -0.000000309 -0.000002868 0.000000086 29 6 -0.000000163 -0.000002413 0.000000842 30 6 -0.000000143 -0.000001944 0.000000305 31 6 -0.000000194 -0.000002752 0.000000873 32 1 0.000000048 0.000002702 -0.000000874 33 1 0.000000444 0.000001561 0.000000769 34 1 -0.000000122 0.000001272 -0.000000655 35 1 0.000000778 0.000001793 0.000001215 36 1 0.000000197 -0.000000099 0.000000419 37 1 -0.000000690 -0.000000811 -0.000001474 38 1 -0.000000698 -0.000001735 -0.000001115 39 1 -0.000000665 -0.000002630 -0.000000703 40 1 0.000000158 -0.000002445 0.000001198 41 1 0.000000135 -0.000001537 0.000000728 42 1 0.000000240 0.000000450 0.000000417 43 1 0.000000081 0.000000225 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 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 0.000000516 RMS 0.000000126 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= -2.09D-11 DEPred=-1.67D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.47985457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28723 0.71277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008868 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 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49881 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99854 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 A30 2.10665 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00001 0.00000 0.00001 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 0.00001 0.00000 0.00001 3.13788 D5 -0.89812 0.00000 -0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 -0.00000 0.00001 0.00001 1.64378 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 0.00000 0.00000 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00001 -0.00000 -0.00001 -3.13681 D19 0.00038 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D20 -0.82766 0.00000 0.00001 -0.00001 0.00000 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00001 0.00000 -2.98107 D22 1.22519 0.00000 0.00001 -0.00001 0.00000 1.22519 D23 2.30568 0.00000 0.00002 -0.00001 0.00001 2.30568 D24 0.15226 0.00000 0.00002 -0.00001 0.00001 0.15227 D25 -1.92467 0.00000 0.00002 -0.00001 0.00001 -1.92466 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00001 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00001 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00001 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00001 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00001 -0.00000 2.92051 D38 1.61642 0.00000 0.00001 -0.00001 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06959 0.00000 0.00000 0.00000 0.00001 -0.06958 D43 0.07448 0.00000 0.00001 -0.00000 0.00001 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00001 -0.00000 0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 0.00001 -0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00001 -0.00000 0.00001 0.28796 D49 -0.27983 -0.00000 0.00001 -0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00002 -0.00001 0.00001 2.30128 D52 -0.82527 0.00000 0.00001 -0.00000 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00002 0.00001 -0.00001 0.05978 D54 3.06513 -0.00000 -0.00002 0.00001 -0.00001 3.06512 D55 -2.48635 0.00000 -0.00001 0.00001 -0.00000 -2.48636 D56 0.51899 -0.00000 -0.00001 0.00000 -0.00000 0.51898 D57 1.22670 0.00000 -0.00002 0.00001 -0.00001 1.22669 D58 -2.05114 -0.00000 -0.00002 0.00001 -0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00001 0.00000 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74809 -0.00000 0.00001 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00001 -0.00000 0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00002 0.00000 -0.00002 -0.11253 D76 3.01611 -0.00000 -0.00002 0.00000 -0.00002 3.01609 D77 1.20741 -0.00000 -0.00002 0.00000 -0.00001 1.20739 D78 -1.94716 -0.00000 -0.00002 0.00000 -0.00001 -1.94717 D79 -2.72964 0.00000 -0.00002 0.00000 -0.00001 -2.72965 D80 0.39898 0.00000 -0.00002 0.00001 -0.00001 0.39897 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00001 -0.00000 0.00001 -3.13710 D83 -3.13993 0.00000 -0.00002 -0.00000 -0.00002 -3.13995 D84 -0.00082 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D85 -3.11800 -0.00000 -0.00014 -0.00000 -0.00014 -3.11814 D86 0.02459 -0.00000 -0.00014 -0.00000 -0.00014 0.02446 D87 0.02618 -0.00000 -0.00014 -0.00000 -0.00015 0.02604 D88 -3.11441 0.00000 -0.00015 -0.00000 -0.00015 -3.11456 D89 -3.13901 0.00000 -0.00001 0.00000 -0.00001 -3.13902 D90 0.00428 0.00000 -0.00002 0.00000 -0.00002 0.00427 D91 0.00159 0.00000 -0.00001 0.00000 -0.00001 0.00158 D92 -3.13830 -0.00000 -0.00002 -0.00000 -0.00002 -3.13832 D93 3.13945 -0.00000 0.00001 -0.00000 0.00001 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00001 -0.00000 0.00001 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13905 0.00000 0.00001 0.00000 0.00001 3.13907 D100 -0.00166 0.00000 0.00001 0.00000 0.00001 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00001 0.00000 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.560749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662869 5.297850 7.303298 2 9 0 -1.115653 7.886334 3.839857 3 9 0 3.871861 9.625134 3.880091 4 8 0 3.127805 5.625984 4.908671 5 1 0 3.270939 5.387739 3.971061 6 7 0 5.252024 7.466609 0.949484 7 7 0 4.356816 6.058989 2.460680 8 7 0 4.951654 7.099784 3.082306 9 7 0 2.052681 7.546144 8.478879 10 7 0 -0.381774 9.414909 15.449813 11 6 0 4.559844 6.325034 1.182958 12 6 0 5.477009 7.928130 2.168048 13 6 0 4.940472 7.187614 4.534569 14 6 0 3.542872 6.931900 5.064724 15 6 0 2.414140 8.001712 4.925904 16 6 0 1.062397 7.494036 4.595301 17 6 0 0.109792 8.335879 4.151096 18 6 0 0.327126 9.769122 4.247142 19 6 0 1.611755 10.168308 4.193291 20 6 0 2.643297 9.340760 4.360044 21 6 0 3.073875 7.582664 6.296114 22 6 0 2.299753 6.919814 7.366342 23 6 0 1.022805 5.519428 8.877781 24 6 0 1.327072 6.766041 9.352728 25 6 0 0.954273 7.320380 10.668124 26 6 0 0.241045 6.558349 11.603407 27 6 0 -0.105501 7.092097 12.834208 28 6 0 0.262364 8.406720 13.145974 29 6 0 0.975664 9.178385 12.222423 30 6 0 1.316673 8.633846 10.993377 31 6 0 -0.094535 8.965116 14.422067 32 1 0 4.195753 5.673637 0.401747 33 1 0 5.998559 8.836178 2.433834 34 1 0 0.841146 6.442074 4.726851 35 1 0 -0.509951 10.399773 4.541507 36 1 0 3.695263 8.382470 6.686664 37 1 0 0.469841 4.725180 9.357379 38 1 0 -0.047619 5.538339 11.374927 39 1 0 -0.657236 6.498887 13.554561 40 1 0 1.257483 10.195590 12.470255 41 1 0 1.868511 9.222143 10.270190 42 1 0 5.320263 8.165783 4.818330 43 1 0 5.591572 6.411134 4.944994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701050 5.049988 4.280759 0.977937 0.000000 6 N 7.612917 7.005550 3.892627 4.855448 4.168492 7 N 5.593535 5.932052 3.868760 2.773197 1.977614 8 N 5.646224 6.164800 2.860036 2.972225 2.558473 9 N 2.566861 5.628019 5.364743 4.193959 5.144248 10 N 9.353954 11.733125 12.328669 11.738346 12.701266 11 C 6.848805 6.458176 4.317234 4.052202 3.211435 12 C 6.916417 6.801461 2.896103 4.281314 3.817222 13 C 4.688256 6.135754 2.740762 2.421653 2.518815 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677946 3.694895 2.419539 2.480665 2.911818 16 C 3.537945 2.338481 3.598081 2.802451 3.115096 17 C 4.645218 1.341892 3.986074 4.126240 4.326291 18 C 5.578223 2.406737 3.566595 5.044503 5.285714 19 C 5.778938 3.573664 2.345466 4.841785 5.065187 20 C 5.095989 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003524 4.684466 2.898243 3.849466 23 C 1.713995 5.962879 7.067591 4.494020 5.398829 24 C 2.543326 6.133001 6.678332 4.928692 5.885633 25 C 3.989335 7.157522 7.739612 6.384866 7.345250 26 C 4.701210 7.992301 9.068495 7.349978 8.294775 27 C 6.077616 9.085679 10.119876 8.684347 9.636418 28 C 6.764862 9.421972 10.018462 9.154038 10.116561 29 C 6.303063 8.735584 8.842061 8.410841 9.366017 30 C 4.986522 7.592617 7.623022 7.025032 7.979303 31 C 8.198426 10.685955 11.282782 10.584800 11.547622 32 H 7.361258 6.702809 5.274287 4.631970 3.698245 33 H 7.418197 7.313762 2.690160 4.967030 4.657757 34 H 2.936419 2.588765 4.475948 2.434721 2.754403 35 H 6.195019 2.678912 4.498645 6.013080 6.304048 36 H 3.745096 5.612074 3.074451 3.328886 4.064845 37 H 2.443464 6.553605 8.098394 5.259964 6.107173 38 H 4.422869 7.964362 9.393444 7.204406 8.114971 39 H 6.775225 9.823983 11.130207 9.478392 10.416750 40 H 7.130894 9.243820 8.997294 9.030889 9.970242 41 H 4.923903 7.213793 6.708888 6.577543 7.506563 42 H 5.270354 6.515867 2.260060 3.356429 3.554592 43 H 4.715475 6.955890 3.797528 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613577 6.142173 0.000000 10 N 15.677854 14.227931 13.666035 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592502 13 C 3.609396 2.432173 1.454960 4.901578 12.346243 14 C 4.488020 2.864529 2.437793 3.775502 11.376214 15 C 4.914452 3.691273 3.263634 3.600254 10.980298 16 C 5.553892 4.179613 4.191767 4.008186 11.117366 17 C 6.119519 5.106756 5.110174 4.809179 11.360764 18 C 6.358517 5.761505 5.465205 5.082004 11.230666 19 C 5.574319 5.236775 4.669589 5.043453 11.456485 20 C 4.685063 4.160980 3.461661 4.531476 11.495196 21 C 5.774449 4.321815 3.753371 2.410111 9.954338 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194331 7.251617 7.177808 2.308104 7.767832 24 C 9.301105 7.561719 7.250322 1.377926 6.863754 25 C 10.627512 8.973881 8.577433 2.459728 5.388565 26 C 11.808511 10.038844 9.751520 3.744387 4.831427 27 C 13.041856 11.339739 10.985193 4.881884 3.509013 28 C 13.211166 11.681263 11.179219 5.072238 2.595965 29 C 12.177710 10.791407 10.181888 4.223541 3.509220 30 C 10.850310 9.416968 8.840332 2.836812 4.832661 31 C 14.571950 13.089496 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167719 33 H 2.153213 3.226270 2.128753 7.333261 14.507215 34 H 5.896950 4.200265 4.475867 4.094448 11.194428 35 H 7.396380 6.845267 6.545863 5.496652 10.953426 36 H 6.014777 4.867767 4.026810 2.570905 9.720131 37 H 10.053727 8.028206 8.068578 3.351863 7.735410 38 H 11.853030 9.956603 9.808079 4.102394 5.634195 39 H 13.955064 12.182300 11.894909 5.848328 3.488703 40 H 12.495274 11.265387 10.552938 4.856231 3.489182 41 H 10.070036 8.785537 8.104064 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945772 12.128560 43 H 4.146495 2.796506 2.086466 5.128386 12.452099 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628708 4.122177 2.682956 1.561347 0.000000 16 C 5.024220 5.056559 3.890636 2.586332 1.481298 17 C 5.714570 5.736354 4.980064 3.819936 2.453980 18 C 6.258344 5.850912 5.294314 4.365695 2.817815 19 C 5.702990 4.905119 4.481224 3.868197 2.423774 20 C 4.781383 3.851011 3.153333 2.666161 1.471652 21 C 5.471207 4.789084 2.596784 1.469616 1.577444 22 C 6.610295 6.175266 3.881243 2.615900 2.671952 23 C 8.507053 8.406087 6.082307 4.783850 4.869793 24 C 8.797183 8.378069 6.037304 4.829519 4.722856 25 C 10.196040 9.647579 7.316276 6.184646 5.963935 26 C 11.282385 10.877389 8.511701 7.334573 7.169009 27 C 12.573999 12.067739 9.713649 8.584938 8.349687 28 C 12.880819 12.162912 9.875587 8.845531 8.506688 29 C 11.952312 11.086735 8.876147 7.929055 7.529474 30 C 10.587402 9.782272 7.545840 6.557553 6.198246 31 C 14.279611 13.501052 11.237145 10.243269 9.869079 32 H 1.080357 3.137543 4.463961 4.873688 5.390924 33 H 3.152845 1.080373 2.872351 4.071641 4.444637 34 H 5.138248 5.499732 4.171004 2.766480 2.224052 35 H 7.320257 6.898261 6.326541 5.359596 3.801153 36 H 5.938966 4.878414 2.758575 2.181299 2.210549 37 H 9.279484 9.328296 7.022081 5.721889 5.844137 38 H 11.212664 10.999965 8.625060 7.392719 7.329282 39 H 13.427759 13.012470 10.638089 9.481863 9.281464 40 H 12.381028 11.361392 9.251348 8.409314 7.941549 41 H 9.910313 8.963282 6.817155 5.928370 5.508953 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639398 2.650409 22 C 3.088600 4.139925 4.662534 4.592854 3.875155 23 C 4.715961 5.577413 6.323503 6.625964 6.135024 24 C 4.820077 5.568046 6.007112 6.186780 5.769620 25 C 6.076267 6.649514 6.900627 7.103973 6.835686 26 C 7.117842 7.662491 8.026899 8.355864 8.122742 27 C 8.330974 8.774381 9.005072 9.331531 9.188244 28 C 8.636380 8.996451 9.002752 9.223588 9.150620 29 C 7.811373 8.161242 8.023384 8.114895 8.038929 30 C 6.503783 6.954290 6.912289 6.977307 6.801527 31 C 10.003395 10.292256 10.215348 10.439682 10.434613 32 H 5.542352 6.151441 6.821021 6.422999 5.614803 33 H 5.553285 6.154419 6.026908 4.910633 3.901624 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383882 3.707713 2.727290 37 H 5.540314 6.346036 7.181660 7.589428 7.141488 38 H 7.142844 7.748209 8.297306 8.704369 8.420690 39 H 9.176917 9.611869 9.914205 10.307587 10.173933 40 H 8.327746 8.601402 8.286557 8.284587 8.272046 41 H 5.986697 6.428209 6.241167 6.155473 5.961895 42 H 4.316296 5.255773 5.275260 4.260730 2.959180 43 H 4.669946 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296551 7.324844 9.051769 9.462701 10.891163 33 H 5.004226 6.456256 8.791099 8.601125 9.774763 34 H 2.957806 3.053307 4.256113 4.662598 6.006908 35 H 4.884523 5.290014 6.705996 6.302897 7.011565 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202065 7.348242 43 H 3.088172 4.117979 6.093898 6.143292 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231738 13.614573 12.742865 11.368137 33 H 11.064291 12.184791 12.158878 11.007410 9.758420 34 H 6.903670 8.188279 8.664667 7.980546 6.655775 35 H 8.074092 8.937180 8.865979 7.918038 6.934096 36 H 6.279602 7.341878 7.314922 6.218870 4.926323 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626677 9.738891 9.746284 8.644160 7.374213 43 H 8.543083 9.755001 9.981929 9.051258 7.732926 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061733 5.527241 6.130952 0.000000 35 H 9.992812 7.849689 7.017679 4.186072 0.000000 36 H 8.633569 6.862101 4.857734 3.968878 5.133715 37 H 6.629227 9.746042 9.767421 4.952513 7.506906 38 H 4.585855 11.765848 11.286060 6.767833 8.398984 39 H 2.674226 14.043826 13.169400 8.954153 9.822106 40 H 2.674246 13.218561 11.182824 8.615250 8.125919 41 H 4.599750 10.742165 8.866496 6.285927 6.313613 42 H 11.053992 5.194374 2.568139 4.800212 6.249699 43 H 11.343260 4.809709 3.514598 4.755533 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235955 0.000000 39 H 8.346266 4.693898 2.458676 0.000000 40 H 6.533001 6.343167 4.959135 4.302033 0.000000 41 H 4.108982 4.797101 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871673 10.715912 8.898216 43 H 3.242771 6.967332 8.596877 10.638607 9.472908 41 42 43 41 H 0.000000 42 H 6.538598 0.000000 43 H 7.079595 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667830145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000087 -0.000069 0.000044 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000448 -0.000000066 -0.000001127 2 9 0.000000262 0.000002074 -0.000000084 3 9 0.000000587 0.000001141 0.000001072 4 8 -0.000000194 0.000000699 -0.000000967 5 1 -0.000000253 0.000001189 -0.000000917 6 7 0.000000387 0.000002283 0.000000149 7 7 -0.000000029 0.000001662 -0.000000598 8 7 0.000000146 0.000001301 -0.000000062 9 7 -0.000000067 -0.000000725 -0.000000100 10 7 -0.000000194 -0.000003541 0.000000717 11 6 0.000000121 0.000002262 -0.000000411 12 6 0.000000374 0.000001608 0.000000303 13 6 0.000000084 0.000000581 -0.000000007 14 6 -0.000000059 0.000000695 -0.000000149 15 6 0.000000150 0.000000822 0.000000149 16 6 0.000000132 0.000001346 -0.000000119 17 6 0.000000307 0.000001638 0.000000263 18 6 0.000000554 0.000001574 0.000000926 19 6 0.000000702 0.000001491 0.000001163 20 6 0.000000479 0.000001069 0.000000886 21 6 0.000000096 0.000000115 0.000000108 22 6 -0.000000198 -0.000000247 -0.000000309 23 6 -0.000000506 -0.000000723 -0.000001051 24 6 -0.000000351 -0.000000997 -0.000000404 25 6 -0.000000292 -0.000001534 -0.000000183 26 6 -0.000000487 -0.000001869 -0.000000652 27 6 -0.000000456 -0.000002295 -0.000000314 28 6 -0.000000244 -0.000002614 0.000000279 29 6 -0.000000057 -0.000002295 0.000000706 30 6 -0.000000052 -0.000001792 0.000000442 31 6 -0.000000204 -0.000003199 0.000000462 32 1 0.000000034 0.000002709 -0.000000779 33 1 0.000000511 0.000001374 0.000000839 34 1 -0.000000073 0.000001312 -0.000000629 35 1 0.000000677 0.000001628 0.000001164 36 1 0.000000166 -0.000000182 0.000000472 37 1 -0.000000717 -0.000000851 -0.000001454 38 1 -0.000000639 -0.000001717 -0.000001109 39 1 -0.000000591 -0.000002621 -0.000000691 40 1 0.000000120 -0.000002468 0.000001162 41 1 0.000000082 -0.000001526 0.000000727 42 1 0.000000256 0.000000409 0.000000478 43 1 -0.000000113 0.000000281 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000027 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= -2.55D-11 DEPred=-3.56D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.83980815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32144 0.67856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00001 -0.00000 -0.00001 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00001 0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13681 D19 0.00037 0.00000 0.00001 -0.00001 -0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 0.00001 0.00001 -0.82765 D21 -2.98107 0.00000 -0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 -0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 -0.00001 0.00002 0.00001 2.30569 D24 0.15227 0.00000 -0.00001 0.00002 0.00001 0.15228 D25 -1.92466 0.00000 -0.00001 0.00002 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00001 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00001 0.00000 -0.06958 D43 0.07449 0.00000 -0.00001 0.00001 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00001 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00001 0.00001 0.00001 2.30129 D52 -0.82526 -0.00000 -0.00001 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 0.00001 -0.00001 -0.00001 0.05977 D54 3.06512 0.00000 0.00001 -0.00001 -0.00001 3.06511 D55 -2.48636 -0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00000 0.51898 D57 1.22669 -0.00000 0.00001 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 0.00001 -0.00001 -0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00001 0.00000 -0.25173 D75 -0.11253 0.00000 0.00001 0.00000 0.00002 -0.11251 D76 3.01609 -0.00000 0.00001 0.00000 0.00001 3.01610 D77 1.20739 0.00000 0.00001 0.00001 0.00002 1.20741 D78 -1.94717 0.00000 0.00001 0.00000 0.00001 -1.94716 D79 -2.72965 0.00000 0.00001 0.00001 0.00001 -2.72964 D80 0.39897 0.00000 0.00001 0.00001 0.00001 0.39898 D81 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 -0.00000 -0.00000 -0.00001 -3.13710 D83 -3.13995 0.00000 0.00001 0.00000 0.00001 -3.13994 D84 -0.00083 0.00000 0.00001 -0.00000 0.00001 -0.00083 D85 -3.11814 0.00000 0.00009 -0.00000 0.00009 -3.11804 D86 0.02446 0.00000 0.00009 0.00000 0.00010 0.02455 D87 0.02604 0.00000 0.00010 0.00000 0.00010 0.02614 D88 -3.11456 0.00000 0.00010 0.00000 0.00010 -3.11445 D89 -3.13902 -0.00000 0.00000 0.00000 0.00001 -3.13901 D90 0.00427 0.00000 0.00001 0.00000 0.00001 0.00428 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00001 -0.00000 0.00001 -3.13831 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00001 0.00000 -0.00001 3.13906 D100 -0.00165 -0.00000 -0.00001 -0.00000 -0.00001 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.763293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662870 5.297842 7.303298 2 9 0 -1.115642 7.886395 3.839875 3 9 0 3.871899 9.625124 3.880112 4 8 0 3.127783 5.625979 4.908661 5 1 0 3.270908 5.387740 3.971047 6 7 0 5.252017 7.466603 0.949479 7 7 0 4.356780 6.058991 2.460665 8 7 0 4.951646 7.099766 3.082299 9 7 0 2.052689 7.546134 8.478881 10 7 0 -0.381818 9.414921 15.449793 11 6 0 4.559809 6.325044 1.182945 12 6 0 5.477018 7.928107 2.168047 13 6 0 4.940473 7.187582 4.534563 14 6 0 3.542871 6.931886 5.064723 15 6 0 2.414155 8.001718 4.925915 16 6 0 1.062403 7.494064 4.595314 17 6 0 0.109810 8.335922 4.151113 18 6 0 0.327166 9.769161 4.247162 19 6 0 1.611801 10.168329 4.193311 20 6 0 2.643331 9.340765 4.360061 21 6 0 3.073890 7.582649 6.296119 22 6 0 2.299760 6.919803 7.366344 23 6 0 1.022804 5.519422 8.877781 24 6 0 1.327077 6.766033 9.352729 25 6 0 0.954274 7.320375 10.668123 26 6 0 0.241139 6.558307 11.603448 27 6 0 -0.105419 7.092060 12.834243 28 6 0 0.262342 8.406723 13.145963 29 6 0 0.975552 9.178423 12.222372 30 6 0 1.316573 8.633879 10.993331 31 6 0 -0.094569 8.965124 14.422051 32 1 0 4.195698 5.673663 0.401730 33 1 0 5.998591 8.836140 2.433839 34 1 0 0.841136 6.442104 4.726862 35 1 0 -0.509901 10.399825 4.541528 36 1 0 3.695292 8.382443 6.686671 37 1 0 0.469829 4.725179 9.357375 38 1 0 -0.047437 5.538263 11.375007 39 1 0 -0.657081 6.498822 13.554629 40 1 0 1.257292 10.195658 12.470168 41 1 0 1.868342 9.222203 10.270113 42 1 0 5.320282 8.165742 4.818332 43 1 0 5.591562 6.411087 4.944977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139653 0.000000 3 F 5.943348 5.282079 0.000000 4 O 2.826293 4.925286 4.195806 0.000000 5 H 3.701049 5.049980 4.280758 0.977937 0.000000 6 N 7.612918 7.005547 3.892627 4.855449 4.168494 7 N 5.593531 5.932034 3.868753 2.773196 1.977612 8 N 5.646221 6.164794 2.860034 2.972225 2.558474 9 N 2.566861 5.628009 5.364737 4.193960 5.144248 10 N 9.353954 11.733077 12.328658 11.738349 12.701267 11 C 6.848804 6.458160 4.317229 4.052203 3.211436 12 C 6.916417 6.801463 2.896107 4.281316 3.817224 13 C 4.688250 6.135752 2.740761 2.421652 2.518815 14 C 3.348988 4.910507 2.960591 1.379147 1.911668 15 C 3.677952 3.694895 2.419539 2.480665 2.911817 16 C 3.537956 2.338481 3.598083 2.802449 3.115092 17 C 4.645234 1.341893 3.986075 4.126237 4.326285 18 C 5.578241 2.406737 3.566596 5.044501 5.285707 19 C 5.778951 3.573665 2.345466 4.841785 5.065182 20 C 5.095996 4.063947 1.349293 3.786198 4.021392 21 C 2.868053 4.865960 3.262762 2.399271 3.203498 22 C 1.743664 5.003525 4.684463 2.898243 3.849466 23 C 1.713995 5.962887 7.067590 4.494019 5.398828 24 C 2.543326 6.132997 6.678328 4.928692 5.885632 25 C 3.989335 7.157507 7.739606 6.384867 7.345250 26 C 4.701210 7.992355 9.068501 7.349974 8.294773 27 C 6.077616 9.085714 10.119879 8.684345 9.636417 28 C 6.764862 9.421935 10.018453 9.154040 10.116561 29 C 6.303063 8.735485 8.842040 8.410846 9.366018 30 C 4.986522 7.592518 7.623001 7.025038 7.979305 31 C 8.198426 10.685911 11.282772 10.584802 11.547623 32 H 7.361257 6.702787 5.274280 4.631970 3.698245 33 H 7.418198 7.313772 2.690171 4.967033 4.657760 34 H 2.936427 2.588765 4.475950 2.434720 2.754402 35 H 6.195041 2.678911 4.498645 6.013080 6.304043 36 H 3.745094 5.612076 3.074447 3.328886 4.064844 37 H 2.443465 6.553611 8.098392 5.259964 6.107172 38 H 4.422869 7.964484 9.393460 7.204398 8.114967 39 H 6.775225 9.824057 11.130217 9.478387 10.416748 40 H 7.130894 9.243672 8.997263 9.030897 9.970245 41 H 4.923903 7.213633 6.708853 6.577552 7.506566 42 H 5.270349 6.515867 2.260059 3.356429 3.554592 43 H 4.715466 6.955887 3.797527 2.586102 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613573 6.142174 0.000000 10 N 15.677855 14.227930 13.666041 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592509 13 C 3.609396 2.432173 1.454960 4.901581 12.346257 14 C 4.488021 2.864526 2.437793 3.775503 11.376217 15 C 4.914453 3.691265 3.263632 3.600248 10.980283 16 C 5.553893 4.179602 4.191765 4.008176 11.117337 17 C 6.119515 5.106739 5.110168 4.809171 11.360726 18 C 6.358509 5.761486 5.465198 5.082001 11.230632 19 C 5.574311 5.236758 4.669582 5.043452 11.456462 20 C 4.685061 4.160968 3.461657 4.531472 11.495180 21 C 5.774449 4.321810 3.753370 2.410111 9.954340 22 C 7.084558 5.388693 5.041619 1.300413 8.874605 23 C 9.194331 7.251614 7.177806 2.308104 7.767832 24 C 9.301105 7.561716 7.250322 1.377926 6.863754 25 C 10.627512 8.973879 8.577434 2.459728 5.388565 26 C 11.808512 10.038839 9.751514 3.744387 4.831427 27 C 13.041857 11.339734 10.985190 4.881884 3.509013 28 C 13.211166 11.681261 11.179224 5.072239 2.595965 29 C 12.177709 10.791408 10.181900 4.223543 3.509220 30 C 10.850309 9.416968 8.840344 2.836814 4.832661 31 C 14.571950 13.089494 12.551248 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167710 33 H 2.153213 3.226270 2.128753 7.333266 14.507228 34 H 5.896956 4.200259 4.475868 4.094434 11.194396 35 H 7.396371 6.845247 6.545856 5.496650 10.953387 36 H 6.014776 4.867763 4.026808 2.570909 9.720141 37 H 10.053728 8.028203 8.068577 3.351863 7.735407 38 H 11.853031 9.956595 9.808065 4.102392 5.634196 39 H 13.955066 12.182294 11.894901 5.848328 3.488703 40 H 12.495273 11.265389 10.552957 4.856234 3.489183 41 H 10.070035 8.785540 8.104084 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945776 12.128576 43 H 4.146494 2.796509 2.086466 5.128394 12.452125 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122181 2.682956 1.561348 0.000000 16 C 5.024213 5.056564 3.890635 2.586331 1.481298 17 C 5.714555 5.736356 4.980062 3.819935 2.453980 18 C 6.258325 5.850911 5.294313 4.365695 2.817815 19 C 5.702973 4.905119 4.481224 3.868198 2.423775 20 C 4.781373 3.851014 3.153333 2.666162 1.471652 21 C 5.471204 4.789086 2.596784 1.469616 1.577444 22 C 6.610294 6.175267 3.881243 2.615900 2.671951 23 C 8.507052 8.406088 6.082304 4.783848 4.869795 24 C 8.797181 8.378071 6.037305 4.829518 4.722853 25 C 10.196037 9.647582 7.316281 6.184646 5.963928 26 C 11.282384 10.877388 8.511689 7.334570 7.169023 27 C 12.573998 12.067739 9.713642 8.584936 8.349695 28 C 12.880816 12.162917 9.875598 8.845534 8.506676 29 C 11.952306 11.086746 8.876173 7.929061 7.529443 30 C 10.587397 9.782282 7.545867 6.557559 6.198214 31 C 14.279607 13.501059 11.237158 10.243272 9.869066 32 H 1.080357 3.137543 4.463961 4.873685 5.390917 33 H 3.152845 1.080373 2.872351 4.071645 4.444646 34 H 5.138247 5.499739 4.171004 2.766479 2.224052 35 H 7.320238 6.898260 6.326541 5.359598 3.801154 36 H 5.938963 4.878415 2.758575 2.181299 2.210549 37 H 9.279483 9.328297 7.022079 5.721888 5.844138 38 H 11.212666 10.999957 8.625032 7.392712 7.329314 39 H 13.427759 13.012466 10.638073 9.481860 9.281482 40 H 12.381021 11.361407 9.251388 8.409322 7.941503 41 H 9.910305 8.963297 6.817199 5.928380 5.508898 42 H 4.145181 2.665528 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735537 4.064917 3.639403 2.650410 22 C 3.088598 4.139926 4.662539 4.592859 3.875156 23 C 4.715963 5.577421 6.323514 6.625973 6.135027 24 C 4.820071 5.568043 6.007114 6.186783 5.769619 25 C 6.076255 6.649502 6.900621 7.103969 6.835681 26 C 7.117869 7.662536 8.026950 8.355902 8.122761 27 C 8.330989 8.774410 9.005108 9.331559 9.188257 28 C 8.636357 8.996422 9.002728 9.223572 9.150608 29 C 7.811314 8.161161 8.023301 8.114835 8.038891 30 C 6.503722 6.954208 6.912206 6.977247 6.801488 31 C 10.003368 10.292222 10.215318 10.439661 10.434598 32 H 5.542341 6.151421 6.820996 6.422977 5.614790 33 H 5.553295 6.154428 6.026917 4.910642 3.901634 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391685 4.383887 3.707718 2.727291 37 H 5.540315 6.346042 7.181670 7.589436 7.141491 38 H 7.142909 7.748308 8.297410 8.704444 8.420732 39 H 9.176954 9.611930 9.914274 10.307638 10.173959 40 H 8.327660 8.601280 8.286427 8.284491 8.271988 41 H 5.986598 6.428071 6.241020 6.155363 5.961827 42 H 4.316297 5.255774 5.275262 4.260733 2.959182 43 H 4.669944 5.863856 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622712 5.705708 4.230514 32 H 6.296547 7.324841 9.051767 9.462698 10.891158 33 H 5.004231 6.456260 8.791101 8.601129 9.774769 34 H 2.957802 3.053301 4.256110 4.662586 6.006891 35 H 4.884529 5.290022 6.706012 6.302903 7.011561 36 H 1.085515 2.132786 4.487765 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232910 6.871318 5.064993 4.654488 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476917 6.202067 7.348247 43 H 3.088173 4.117981 6.093895 6.143296 7.421970 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231737 13.614566 12.742852 11.368124 33 H 11.064290 12.184792 12.158888 11.007428 9.758437 34 H 6.903689 8.188287 8.664640 7.980487 6.655715 35 H 8.074158 8.937228 8.865953 7.917939 6.933998 36 H 6.279597 7.341876 7.314929 6.218887 4.926341 37 H 2.908178 4.245191 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626665 9.738885 9.746296 8.644190 7.374243 43 H 8.543063 9.754990 9.981950 9.051308 7.732975 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061703 5.527238 6.130962 0.000000 35 H 9.992777 7.849662 7.017687 4.186072 0.000000 36 H 8.633578 6.862097 4.857737 3.968875 5.133723 37 H 6.629225 9.746041 9.767423 4.952510 7.506920 38 H 4.585856 11.765855 11.286050 6.767889 8.399112 39 H 2.674227 14.043829 13.169397 8.954181 9.822193 40 H 2.674246 13.218543 11.182849 8.615169 8.125761 41 H 4.599750 10.742147 8.866521 6.285836 6.313439 42 H 11.054006 5.194374 2.568139 4.800213 6.249702 43 H 11.343285 4.809712 3.514593 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639117 2.235958 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533026 6.343163 4.959135 4.302033 0.000000 41 H 4.109015 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481129 8.871643 10.715895 8.898261 43 H 3.242773 6.967330 8.596826 10.638578 9.472981 41 42 43 41 H 0.000000 42 H 6.538649 0.000000 43 H 7.079676 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673077049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000054 0.000046 -0.000030 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2471 2397. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000556 -0.000000169 -0.000001036 2 9 0.000000317 0.000002124 -0.000000050 3 9 0.000000646 0.000001153 0.000001051 4 8 -0.000000200 0.000000576 -0.000001007 5 1 -0.000000279 0.000001241 -0.000000863 6 7 0.000000431 0.000002382 0.000000047 7 7 -0.000000003 0.000001656 -0.000000627 8 7 0.000000218 0.000001325 -0.000000010 9 7 -0.000000092 -0.000000624 0.000000003 10 7 -0.000000191 -0.000003501 0.000000786 11 6 0.000000095 0.000002238 -0.000000343 12 6 0.000000273 0.000001576 0.000000249 13 6 0.000000125 0.000000583 -0.000000065 14 6 -0.000000030 0.000000951 -0.000000120 15 6 0.000000126 0.000000667 0.000000119 16 6 0.000000140 0.000001391 -0.000000107 17 6 0.000000209 0.000001511 0.000000195 18 6 0.000000667 0.000001811 0.000000956 19 6 0.000000652 0.000001398 0.000001200 20 6 0.000000380 0.000001007 0.000000893 21 6 0.000000218 0.000000207 0.000000014 22 6 -0.000000209 -0.000000259 -0.000000306 23 6 -0.000000479 -0.000000699 -0.000001046 24 6 -0.000000386 -0.000001057 -0.000000399 25 6 -0.000000314 -0.000001583 -0.000000255 26 6 -0.000000475 -0.000001881 -0.000000673 27 6 -0.000000498 -0.000002365 -0.000000327 28 6 -0.000000227 -0.000002508 0.000000341 29 6 -0.000000011 -0.000002269 0.000000682 30 6 -0.000000030 -0.000001742 0.000000481 31 6 -0.000000212 -0.000003306 0.000000320 32 1 0.000000062 0.000002692 -0.000000755 33 1 0.000000529 0.000001349 0.000000859 34 1 -0.000000058 0.000001288 -0.000000622 35 1 0.000000651 0.000001578 0.000001151 36 1 0.000000158 -0.000000211 0.000000484 37 1 -0.000000697 -0.000000852 -0.000001466 38 1 -0.000000681 -0.000001691 -0.000001117 39 1 -0.000000628 -0.000002607 -0.000000715 40 1 0.000000156 -0.000002487 0.000001165 41 1 0.000000106 -0.000001536 0.000000757 42 1 0.000000233 0.000000351 0.000000485 43 1 -0.000000136 0.000000291 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000046 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= 2.68D-11 DEPred=-3.76D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.76196138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58479 0.41521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 -0.00000 -0.00001 -2.86868 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00001 0.28796 D49 -0.27982 0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00000 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00001 -0.00000 -0.00001 -0.11252 D76 3.01610 0.00000 -0.00001 -0.00000 -0.00001 3.01609 D77 1.20741 -0.00000 -0.00001 -0.00000 -0.00001 1.20740 D78 -1.94716 -0.00000 -0.00001 -0.00000 -0.00001 -1.94717 D79 -2.72964 -0.00000 -0.00001 -0.00001 -0.00001 -2.72965 D80 0.39898 -0.00000 -0.00001 -0.00001 -0.00001 0.39897 D81 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11804 -0.00000 -0.00004 0.00000 -0.00004 -3.11808 D86 0.02455 -0.00000 -0.00004 0.00000 -0.00004 0.02451 D87 0.02614 -0.00000 -0.00004 0.00000 -0.00004 0.02610 D88 -3.11445 -0.00000 -0.00004 -0.00000 -0.00004 -3.11450 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 -0.00001 -0.00000 -0.00001 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000029 0.000004 NO Predicted change in Energy=-1.566634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662860 5.297847 7.303295 2 9 0 -1.115647 7.886364 3.839862 3 9 0 3.871880 9.625128 3.880103 4 8 0 3.127794 5.625980 4.908666 5 1 0 3.270922 5.387739 3.971054 6 7 0 5.252025 7.466609 0.949484 7 7 0 4.356798 6.058992 2.460672 8 7 0 4.951652 7.099775 3.082304 9 7 0 2.052682 7.546139 8.478879 10 7 0 -0.381785 9.414914 15.449806 11 6 0 4.559829 6.325042 1.182952 12 6 0 5.477018 7.928119 2.168051 13 6 0 4.940473 7.187596 4.534568 14 6 0 3.542871 6.931892 5.064724 15 6 0 2.414148 8.001713 4.925907 16 6 0 1.062400 7.494048 4.595304 17 6 0 0.109801 8.335900 4.151102 18 6 0 0.327147 9.769140 4.247152 19 6 0 1.611778 10.168318 4.193303 20 6 0 2.643314 9.340761 4.360053 21 6 0 3.073881 7.582655 6.296116 22 6 0 2.299752 6.919808 7.366341 23 6 0 1.022795 5.519428 8.877779 24 6 0 1.327069 6.766038 9.352727 25 6 0 0.954271 7.320379 10.668122 26 6 0 0.241097 6.558326 11.603430 27 6 0 -0.105452 7.092077 12.834229 28 6 0 0.262356 8.406721 13.145970 29 6 0 0.975604 9.178407 12.222395 30 6 0 1.316616 8.633865 10.993350 31 6 0 -0.094545 8.965119 14.422061 32 1 0 4.195727 5.673656 0.401738 33 1 0 5.998582 8.836157 2.433842 34 1 0 0.841142 6.442087 4.726851 35 1 0 -0.509926 10.399797 4.541519 36 1 0 3.695275 8.382456 6.686668 37 1 0 0.469822 4.725184 9.357374 38 1 0 -0.047519 5.538298 11.374972 39 1 0 -0.657144 6.498850 13.554602 40 1 0 1.257381 10.195628 12.470207 41 1 0 1.868414 9.222178 10.270145 42 1 0 5.320274 8.165761 4.818334 43 1 0 5.591566 6.411109 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701051 5.049982 4.280758 0.977937 0.000000 6 N 7.612920 7.005550 3.892626 4.855450 4.168496 7 N 5.593536 5.932040 3.868754 2.773197 1.977615 8 N 5.646226 6.164797 2.860035 2.972226 2.558476 9 N 2.566861 5.628014 5.364739 4.193960 5.144248 10 N 9.353954 11.733108 12.328661 11.738348 12.701266 11 C 6.848807 6.458166 4.317229 4.052204 3.211437 12 C 6.916420 6.801464 2.896106 4.281316 3.817225 13 C 4.688257 6.135754 2.740762 2.421652 2.518816 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677947 3.694895 2.419539 2.480665 2.911815 16 C 3.537947 2.338481 3.598082 2.802451 3.115091 17 C 4.645221 1.341892 3.986075 4.126240 4.326286 18 C 5.578226 2.406737 3.566595 5.044503 5.285709 19 C 5.778940 3.573665 2.345466 4.841786 5.065184 20 C 5.095990 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003523 4.684464 2.898243 3.849465 23 C 1.713995 5.962879 7.067590 4.494021 5.398830 24 C 2.543326 6.132999 6.678328 4.928693 5.885633 25 C 3.989335 7.157516 7.739608 6.384867 7.345250 26 C 4.701210 7.992335 9.068497 7.349976 8.294774 27 C 6.077616 9.085705 10.119877 8.684347 9.636418 28 C 6.764861 9.421959 10.018456 9.154039 10.116561 29 C 6.303063 8.735535 8.842048 8.410844 9.366017 30 C 4.986522 7.592566 7.623009 7.025035 7.979304 31 C 8.198426 10.685940 11.282776 10.584801 11.547622 32 H 7.361259 6.702795 5.274281 4.631971 3.698247 33 H 7.418200 7.313771 2.690169 4.967033 4.657761 34 H 2.936421 2.588766 4.475948 2.434722 2.754398 35 H 6.195022 2.678911 4.498645 6.013080 6.304043 36 H 3.745096 5.612074 3.074448 3.328886 4.064845 37 H 2.443465 6.553603 8.098392 5.259966 6.107174 38 H 4.422868 7.964434 9.393452 7.204403 8.114969 39 H 6.775224 9.824032 11.130212 9.478390 10.416749 40 H 7.130893 9.243745 8.997275 9.030893 9.970243 41 H 4.923903 7.213706 6.708866 6.577548 7.506563 42 H 5.270354 6.515868 2.260061 3.356429 3.554593 43 H 4.715474 6.955889 3.797529 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613575 6.142173 0.000000 10 N 15.677853 14.227930 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190169 14.592503 13 C 3.609396 2.432173 1.454960 4.901579 12.346247 14 C 4.488021 2.864527 2.437794 3.775503 11.376215 15 C 4.914451 3.691265 3.263632 3.600252 10.980293 16 C 5.553892 4.179605 4.191766 4.008183 11.117357 17 C 6.119518 5.106745 5.110171 4.809175 11.360750 18 C 6.358514 5.761493 5.465202 5.082000 11.230651 19 C 5.574316 5.236765 4.669586 5.043450 11.456473 20 C 4.685061 4.160971 3.461659 4.531473 11.495188 21 C 5.774449 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177809 2.308104 7.767832 24 C 9.301106 7.561718 7.250323 1.377926 6.863753 25 C 10.627512 8.973880 8.577433 2.459728 5.388564 26 C 11.808512 10.038842 9.751517 3.744387 4.831427 27 C 13.041856 11.339737 10.985190 4.881884 3.509013 28 C 13.211165 11.681261 11.179220 5.072238 2.595965 29 C 12.177708 10.791406 10.181892 4.223542 3.509220 30 C 10.850308 9.416967 8.840337 2.836812 4.832660 31 C 14.571949 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167714 33 H 2.153213 3.226270 2.128752 7.333263 14.507218 34 H 5.896952 4.200258 4.475867 4.094445 11.194419 35 H 7.396377 6.845254 6.545860 5.496647 10.953408 36 H 6.014776 4.867765 4.026809 2.570906 9.720133 37 H 10.053730 8.028207 8.068580 3.351863 7.735408 38 H 11.853032 9.956599 9.808072 4.102393 5.634196 39 H 13.955066 12.182298 11.894904 5.848328 3.488703 40 H 12.495271 11.265386 10.552946 4.856232 3.489182 41 H 10.070034 8.785537 8.104074 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945773 12.128564 43 H 4.146495 2.796508 2.086466 5.128390 12.452108 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122179 2.682956 1.561347 0.000000 16 C 5.024214 5.056562 3.890636 2.586332 1.481298 17 C 5.714561 5.736357 4.980064 3.819936 2.453979 18 C 6.258333 5.850914 5.294314 4.365694 2.817815 19 C 5.702980 4.905121 4.481225 3.868197 2.423775 20 C 4.781376 3.851013 3.153333 2.666161 1.471651 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797183 8.378071 6.037305 4.829519 4.722855 25 C 10.196038 9.647580 7.316278 6.184646 5.963933 26 C 11.282385 10.877388 8.511693 7.334571 7.169018 27 C 12.573999 12.067738 9.713643 8.584937 8.349694 28 C 12.880817 12.162913 9.875590 8.845532 8.506684 29 C 11.952307 11.086739 8.876159 7.929057 7.529459 30 C 10.587398 9.782276 7.545853 6.557555 6.198230 31 C 14.279608 13.501054 11.237149 10.243270 9.869075 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138244 5.499736 4.171004 2.766480 2.224051 35 H 7.320246 6.898263 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279486 9.328299 7.022083 5.721890 5.844137 38 H 11.212666 10.999961 8.625044 7.392715 7.329301 39 H 13.427760 13.012467 10.638078 9.481861 9.281477 40 H 12.381022 11.361397 9.251367 8.409317 7.941526 41 H 9.910307 8.963288 6.817178 5.928375 5.508924 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639399 2.650409 22 C 3.088599 4.139923 4.662532 4.592853 3.875154 23 C 4.715961 5.577413 6.323502 6.625964 6.135024 24 C 4.820075 5.568043 6.007109 6.186778 5.769618 25 C 6.076264 6.649509 6.900621 7.103968 6.835682 26 C 7.117861 7.662519 8.026926 8.355883 8.122752 27 C 8.330988 8.774402 9.005093 9.331546 9.188252 28 C 8.636373 8.996440 9.002740 9.223579 9.150614 29 C 7.811346 8.161201 8.023338 8.114861 8.038908 30 C 6.503753 6.954246 6.912242 6.977271 6.801505 31 C 10.003386 10.292244 10.215334 10.439671 10.434606 32 H 5.542342 6.151427 6.821005 6.422986 5.614793 33 H 5.553293 6.154427 6.026917 4.910642 3.901632 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391683 4.383881 3.707713 2.727289 37 H 5.540313 6.346034 7.181658 7.589427 7.141487 38 H 7.142884 7.748266 8.297362 8.704409 8.420713 39 H 9.176943 9.611908 9.914245 10.307615 10.173948 40 H 8.327704 8.601339 8.286486 8.284533 8.272014 41 H 5.986645 6.428133 6.241083 6.155409 5.961856 42 H 4.316298 5.255775 5.275262 4.260733 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208856 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051770 9.462700 10.891160 33 H 5.004229 6.456259 8.791101 8.601127 9.774765 34 H 2.957806 3.053305 4.256113 4.662595 6.006904 35 H 4.884523 5.290013 6.705996 6.302894 7.011559 36 H 1.085515 2.132786 4.487765 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202066 7.348243 43 H 3.088173 4.117981 6.093899 6.143295 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231738 13.614569 12.742857 11.368129 33 H 11.064289 12.184790 12.158881 11.007417 9.758428 34 H 6.903688 8.188291 8.664661 7.980521 6.655748 35 H 8.074126 8.937207 8.865966 7.917983 6.934039 36 H 6.279597 7.341874 7.314923 6.218876 4.926331 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626668 9.738884 9.746286 8.644173 7.374226 43 H 8.543070 9.754992 9.981937 9.051282 7.732951 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061725 5.527235 6.130959 0.000000 35 H 9.992796 7.849672 7.017688 4.186072 0.000000 36 H 8.633570 6.862098 4.857736 3.968878 5.133716 37 H 6.629225 9.746044 9.767424 4.952512 7.506903 38 H 4.585855 11.765854 11.286054 6.767870 8.399052 39 H 2.674226 14.043829 13.169397 8.954176 9.822155 40 H 2.674246 13.218549 11.182834 8.615213 8.125832 41 H 4.599750 10.742153 8.866507 6.285881 6.313513 42 H 11.053995 5.194374 2.568139 4.800213 6.249702 43 H 11.343269 4.809711 3.514594 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235956 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533012 6.343165 4.959136 4.302033 0.000000 41 H 4.108998 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871655 10.715899 8.898237 43 H 3.242774 6.967335 8.596847 10.638588 9.472945 41 42 43 41 H 0.000000 42 H 6.538623 0.000000 43 H 7.079638 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671130530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000019 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2219 2124. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000429 -0.000000078 -0.000001145 2 9 0.000000239 0.000002063 -0.000000063 3 9 0.000000504 0.000001069 0.000001098 4 8 -0.000000289 0.000000843 -0.000000784 5 1 -0.000000205 0.000001172 -0.000001029 6 7 0.000000328 0.000002186 0.000000160 7 7 -0.000000007 0.000001744 -0.000000553 8 7 0.000000124 0.000001256 -0.000000101 9 7 -0.000000124 -0.000000762 0.000000007 10 7 -0.000000201 -0.000003597 0.000000680 11 6 0.000000135 0.000002263 -0.000000492 12 6 0.000000376 0.000001631 0.000000449 13 6 0.000000077 0.000000614 -0.000000029 14 6 0.000000040 0.000000423 -0.000000281 15 6 0.000000260 0.000001050 0.000000261 16 6 0.000000110 0.000001254 -0.000000119 17 6 0.000000313 0.000001760 0.000000226 18 6 0.000000544 0.000001546 0.000000886 19 6 0.000000723 0.000001319 0.000001204 20 6 0.000000550 0.000001233 0.000000809 21 6 -0.000000062 0.000000096 0.000000065 22 6 -0.000000131 -0.000000244 -0.000000303 23 6 -0.000000535 -0.000000699 -0.000001037 24 6 -0.000000268 -0.000000995 -0.000000490 25 6 -0.000000273 -0.000001555 -0.000000203 26 6 -0.000000502 -0.000001856 -0.000000565 27 6 -0.000000454 -0.000002416 -0.000000427 28 6 -0.000000247 -0.000002605 0.000000268 29 6 -0.000000043 -0.000002305 0.000000668 30 6 -0.000000071 -0.000001767 0.000000428 31 6 -0.000000200 -0.000003061 0.000000565 32 1 0.000000042 0.000002700 -0.000000795 33 1 0.000000519 0.000001413 0.000000818 34 1 -0.000000093 0.000001256 -0.000000626 35 1 0.000000677 0.000001657 0.000001171 36 1 0.000000169 -0.000000169 0.000000465 37 1 -0.000000678 -0.000000832 -0.000001480 38 1 -0.000000662 -0.000001693 -0.000001101 39 1 -0.000000624 -0.000002625 -0.000000683 40 1 0.000000135 -0.000002448 0.000001179 41 1 0.000000086 -0.000001540 0.000000764 42 1 0.000000241 0.000000415 0.000000471 43 1 -0.000000091 0.000000284 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.27D-11 DEPred=-1.57D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.67938135D-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: 0.61209 0.38791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30569 D24 0.15228 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00000 0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00000 0.00000 -2.86868 D48 0.28796 -0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 -0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22669 0.00000 -0.00000 0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11252 0.00000 0.00000 0.00000 0.00000 -0.11252 D76 3.01609 -0.00000 0.00000 0.00000 0.00000 3.01610 D77 1.20740 0.00000 0.00000 0.00000 0.00000 1.20740 D78 -1.94717 0.00000 0.00000 0.00000 0.00000 -1.94717 D79 -2.72965 0.00000 0.00000 0.00000 0.00000 -2.72964 D80 0.39897 0.00000 0.00000 0.00000 0.00000 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11808 0.00000 0.00001 -0.00000 0.00001 -3.11806 D86 0.02451 0.00000 0.00002 -0.00000 0.00002 0.02453 D87 0.02610 0.00000 0.00002 -0.00000 0.00002 0.02611 D88 -3.11450 0.00000 0.00002 -0.00000 0.00002 -3.11448 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.074186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297845 7.303297 2 9 0 -1.115645 7.886377 3.839869 3 9 0 3.871887 9.625126 3.880104 4 8 0 3.127790 5.625979 4.908664 5 1 0 3.270916 5.387740 3.971051 6 7 0 5.252023 7.466606 0.949481 7 7 0 4.356791 6.058991 2.460669 8 7 0 4.951650 7.099771 3.082302 9 7 0 2.052685 7.546137 8.478880 10 7 0 -0.381799 9.414917 15.449800 11 6 0 4.559821 6.325042 1.182949 12 6 0 5.477018 7.928114 2.168049 13 6 0 4.940473 7.187591 4.534566 14 6 0 3.542871 6.931890 5.064723 15 6 0 2.414151 8.001715 4.925910 16 6 0 1.062401 7.494054 4.595308 17 6 0 0.109804 8.335909 4.151108 18 6 0 0.327154 9.769149 4.247158 19 6 0 1.611787 10.168322 4.193307 20 6 0 2.643321 9.340762 4.360056 21 6 0 3.073885 7.582653 6.296117 22 6 0 2.299756 6.919806 7.366342 23 6 0 1.022799 5.519426 8.877780 24 6 0 1.327073 6.766036 9.352727 25 6 0 0.954272 7.320377 10.668122 26 6 0 0.241113 6.558319 11.603436 27 6 0 -0.105439 7.092070 12.834234 28 6 0 0.262350 8.406722 13.145967 29 6 0 0.975583 9.178413 12.222386 30 6 0 1.316599 8.633871 10.993342 31 6 0 -0.094555 8.965121 14.422057 32 1 0 4.195716 5.673658 0.401735 33 1 0 5.998586 8.836149 2.433840 34 1 0 0.841139 6.442094 4.726856 35 1 0 -0.509916 10.399808 4.541525 36 1 0 3.695282 8.382451 6.686669 37 1 0 0.469826 4.725182 9.357374 38 1 0 -0.047487 5.538284 11.374985 39 1 0 -0.657120 6.498839 13.554612 40 1 0 1.257346 10.195640 12.470192 41 1 0 1.868386 9.222188 10.270132 42 1 0 5.320277 8.165754 4.818333 43 1 0 5.591565 6.411101 4.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139644 0.000000 3 F 5.943348 5.282078 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049982 4.280757 0.977937 0.000000 6 N 7.612920 7.005551 3.892626 4.855450 4.168495 7 N 5.593534 5.932039 3.868753 2.773197 1.977614 8 N 5.646224 6.164798 2.860034 2.972226 2.558475 9 N 2.566861 5.628010 5.364739 4.193960 5.144248 10 N 9.353954 11.733093 12.328662 11.738348 12.701266 11 C 6.848806 6.458166 4.317228 4.052204 3.211437 12 C 6.916419 6.801466 2.896106 4.281316 3.817225 13 C 4.688254 6.135754 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911668 15 C 3.677949 3.694895 2.419539 2.480665 2.911815 16 C 3.537950 2.338481 3.598082 2.802450 3.115092 17 C 4.645225 1.341892 3.986075 4.126239 4.326286 18 C 5.578231 2.406737 3.566595 5.044503 5.285709 19 C 5.778944 3.573665 2.345466 4.841785 5.065183 20 C 5.095993 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003523 4.684464 2.898243 3.849465 23 C 1.713995 5.962881 7.067591 4.494020 5.398829 24 C 2.543326 6.132996 6.678329 4.928693 5.885632 25 C 3.989335 7.157510 7.739608 6.384867 7.345249 26 C 4.701210 7.992341 9.068500 7.349975 8.294773 27 C 6.077616 9.085706 10.119879 8.684346 9.636417 28 C 6.764861 9.421947 10.018457 9.154039 10.116561 29 C 6.303063 8.735513 8.842047 8.410845 9.366017 30 C 4.986522 7.592545 7.623007 7.025036 7.979304 31 C 8.198426 10.685926 11.282776 10.584801 11.547622 32 H 7.361259 6.702795 5.274280 4.631971 3.698246 33 H 7.418200 7.313773 2.690170 4.967033 4.657761 34 H 2.936424 2.588766 4.475949 2.434721 2.754400 35 H 6.195029 2.678911 4.498645 6.013080 6.304043 36 H 3.745096 5.612074 3.074449 3.328886 4.064845 37 H 2.443465 6.553605 8.098392 5.259965 6.107173 38 H 4.422868 7.964451 9.393456 7.204401 8.114968 39 H 6.775224 9.824039 11.130215 9.478389 10.416749 40 H 7.130894 9.243714 8.997272 9.030895 9.970244 41 H 4.923903 7.213676 6.708862 6.577550 7.506564 42 H 5.270352 6.515868 2.260061 3.356429 3.554593 43 H 4.715471 6.955889 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677854 14.227930 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592506 13 C 3.609396 2.432173 1.454960 4.901580 12.346251 14 C 4.488021 2.864527 2.437794 3.775503 11.376216 15 C 4.914453 3.691265 3.263632 3.600251 10.980289 16 C 5.553894 4.179604 4.191766 4.008180 11.117348 17 C 6.119519 5.106744 5.110171 4.809172 11.360739 18 C 6.358514 5.761491 5.465201 5.081999 11.230641 19 C 5.574316 5.236763 4.669585 5.043449 11.456468 20 C 4.685062 4.160970 3.461659 4.531472 11.495185 21 C 5.774450 4.321811 3.753370 2.410111 9.954339 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767831 24 C 9.301106 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577434 2.459728 5.388564 26 C 11.808512 10.038841 9.751516 3.744387 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681261 11.179222 5.072239 2.595965 29 C 12.177709 10.791407 10.181896 4.223542 3.509220 30 C 10.850309 9.416968 8.840341 2.836813 4.832661 31 C 14.571950 13.089494 12.551246 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128753 7.333265 14.507223 34 H 5.896955 4.200259 4.475868 4.094440 11.194409 35 H 7.396377 6.845253 6.545859 5.496646 10.953396 36 H 6.014777 4.867765 4.026809 2.570907 9.720136 37 H 10.053729 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956598 9.808069 4.102392 5.634196 39 H 13.955066 12.182296 11.894903 5.848328 3.488703 40 H 12.495272 11.265388 10.552951 4.856233 3.489182 41 H 10.070035 8.785539 8.104078 2.460020 5.650614 42 H 3.932108 3.305349 2.070268 4.945775 12.128569 43 H 4.146494 2.796509 2.086466 5.128392 12.452115 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561347 0.000000 16 C 5.024214 5.056564 3.890636 2.586331 1.481298 17 C 5.714561 5.736358 4.980064 3.819936 2.453980 18 C 6.258332 5.850915 5.294314 4.365695 2.817815 19 C 5.702979 4.905122 4.481224 3.868197 2.423775 20 C 4.781375 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082306 4.783849 4.869794 24 C 8.797182 8.378071 6.037305 4.829519 4.722854 25 C 10.196038 9.647581 7.316280 6.184646 5.963931 26 C 11.282385 10.877388 8.511692 7.334571 7.169020 27 C 12.573999 12.067739 9.713643 8.584936 8.349694 28 C 12.880817 12.162915 9.875593 8.845533 8.506680 29 C 11.952307 11.086742 8.876165 7.929059 7.529453 30 C 10.587398 9.782279 7.545859 6.557557 6.198224 31 C 14.279608 13.501056 11.237153 10.243271 9.869071 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872350 4.071645 4.444645 34 H 5.138246 5.499738 4.171004 2.766479 2.224052 35 H 7.320245 6.898264 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022081 5.721889 5.844137 38 H 11.212666 10.999960 8.625039 7.392714 7.329306 39 H 13.427760 13.012467 10.638076 9.481860 9.281479 40 H 12.381022 11.361402 9.251375 8.409320 7.941517 41 H 9.910307 8.963292 6.817187 5.928377 5.508914 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639400 2.650409 22 C 3.088598 4.139924 4.662534 4.592854 3.875155 23 C 4.715961 5.577415 6.323506 6.625966 6.135025 24 C 4.820073 5.568042 6.007109 6.186779 5.769618 25 C 6.076259 6.649504 6.900619 7.103967 6.835682 26 C 7.117863 7.662524 8.026934 8.355890 8.122755 27 C 8.330987 8.774403 9.005097 9.331550 9.188254 28 C 8.636365 8.996431 9.002733 9.223575 9.150611 29 C 7.811333 8.161183 8.023322 8.114850 8.038902 30 C 6.503740 6.954230 6.912226 6.977260 6.801498 31 C 10.003378 10.292233 10.215325 10.439666 10.434603 32 H 5.542343 6.151427 6.821004 6.422984 5.614792 33 H 5.553295 6.154430 6.026919 4.910644 3.901634 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391683 4.383883 3.707714 2.727290 37 H 5.540313 6.346036 7.181662 7.589430 7.141488 38 H 7.142892 7.748280 8.297379 8.704421 8.420720 39 H 9.176946 9.611914 9.914254 10.307623 10.173953 40 H 8.327686 8.601314 8.286461 8.284515 8.272004 41 H 5.986626 6.428107 6.241056 6.155390 5.961845 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891160 33 H 5.004230 6.456260 8.791102 8.601129 9.774767 34 H 2.957804 3.053303 4.256112 4.662591 6.006899 35 H 4.884525 5.290015 6.706001 6.302895 7.011557 36 H 1.085515 2.132786 4.487766 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730823 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202066 7.348245 43 H 3.088173 4.117981 6.093898 6.143295 7.421966 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231738 13.614568 12.742855 11.368128 33 H 11.064290 12.184792 12.158885 11.007422 9.758432 34 H 6.903688 8.188289 8.664652 7.980507 6.655735 35 H 8.074136 8.937212 8.865958 7.917963 6.934020 36 H 6.279597 7.341875 7.314925 6.218881 4.926335 37 H 2.908177 4.245191 5.286796 5.319337 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626667 9.738885 9.746291 8.644180 7.374233 43 H 8.543068 9.754992 9.981942 9.051292 7.732961 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061716 5.527237 6.130961 0.000000 35 H 9.992785 7.849671 7.017689 4.186072 0.000000 36 H 8.633573 6.862098 4.857737 3.968877 5.133718 37 H 6.629225 9.746043 9.767424 4.952511 7.506908 38 H 4.585855 11.765854 11.286053 6.767877 8.399073 39 H 2.674226 14.043829 13.169397 8.954177 9.822167 40 H 2.674246 13.218547 11.182841 8.615195 8.125801 41 H 4.599750 10.742151 8.866514 6.285863 6.313481 42 H 11.054000 5.194374 2.568139 4.800213 6.249701 43 H 11.343276 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639120 2.235957 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533018 6.343164 4.959136 4.302033 0.000000 41 H 4.109004 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871650 10.715898 8.898247 43 H 3.242774 6.967333 8.596839 10.638584 9.472959 41 42 43 41 H 0.000000 42 H 6.538634 0.000000 43 H 7.079653 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671817868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000007 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 272. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000465 -0.000000105 -0.000001121 2 9 0.000000230 0.000002063 -0.000000076 3 9 0.000000657 0.000001141 0.000001046 4 8 -0.000000236 0.000000786 -0.000000858 5 1 -0.000000226 0.000001170 -0.000000985 6 7 0.000000347 0.000002237 0.000000158 7 7 -0.000000005 0.000001669 -0.000000593 8 7 0.000000150 0.000001311 -0.000000043 9 7 -0.000000117 -0.000000737 0.000000005 10 7 -0.000000169 -0.000003580 0.000000680 11 6 0.000000130 0.000002249 -0.000000464 12 6 0.000000361 0.000001634 0.000000357 13 6 0.000000056 0.000000588 -0.000000003 14 6 -0.000000015 0.000000631 -0.000000231 15 6 0.000000171 0.000000820 0.000000217 16 6 0.000000130 0.000001314 -0.000000116 17 6 0.000000381 0.000001728 0.000000235 18 6 0.000000582 0.000001596 0.000000934 19 6 0.000000566 0.000001440 0.000001168 20 6 0.000000458 0.000001072 0.000000910 21 6 0.000000043 0.000000114 0.000000016 22 6 -0.000000151 -0.000000238 -0.000000311 23 6 -0.000000517 -0.000000703 -0.000001049 24 6 -0.000000305 -0.000000979 -0.000000444 25 6 -0.000000295 -0.000001554 -0.000000198 26 6 -0.000000497 -0.000001835 -0.000000655 27 6 -0.000000514 -0.000002473 -0.000000423 28 6 -0.000000215 -0.000002624 0.000000206 29 6 0.000000050 -0.000002254 0.000000616 30 6 -0.000000046 -0.000001820 0.000000431 31 6 -0.000000277 -0.000003054 0.000000687 32 1 0.000000052 0.000002700 -0.000000775 33 1 0.000000510 0.000001398 0.000000833 34 1 -0.000000075 0.000001304 -0.000000631 35 1 0.000000700 0.000001615 0.000001155 36 1 0.000000165 -0.000000178 0.000000478 37 1 -0.000000692 -0.000000840 -0.000001470 38 1 -0.000000698 -0.000001678 -0.000001113 39 1 -0.000000657 -0.000002604 -0.000000686 40 1 0.000000169 -0.000002461 0.000001207 41 1 0.000000114 -0.000001545 0.000000778 42 1 0.000000243 0.000000399 0.000000472 43 1 -0.000000096 0.000000284 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 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= -1.82D-12 DEPred=-4.07D-12 R= 4.46D-01 Trust test= 4.46D-01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.87704067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20987 0.79013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05978 0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 -0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 -0.00000 1.22669 D58 -2.05116 -0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 0.00000 -0.00000 -0.11252 D76 3.01610 -0.00000 -0.00000 -0.00000 -0.00000 3.01609 D77 1.20740 -0.00000 -0.00000 0.00000 -0.00000 1.20740 D78 -1.94717 -0.00000 -0.00000 0.00000 -0.00000 -1.94717 D79 -2.72964 -0.00000 -0.00000 0.00000 -0.00000 -2.72965 D80 0.39897 -0.00000 -0.00000 0.00000 -0.00000 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11806 -0.00000 -0.00001 -0.00000 -0.00001 -3.11808 D86 0.02453 -0.00000 -0.00001 0.00000 -0.00001 0.02452 D87 0.02611 -0.00000 -0.00001 0.00000 -0.00001 0.02610 D88 -3.11448 -0.00000 -0.00001 0.00000 -0.00001 -3.11449 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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=-9.779690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662863 5.297847 7.303296 2 9 0 -1.115646 7.886368 3.839861 3 9 0 3.871883 9.625128 3.880103 4 8 0 3.127792 5.625981 4.908666 5 1 0 3.270920 5.387740 3.971054 6 7 0 5.252025 7.466606 0.949483 7 7 0 4.356795 6.058991 2.460672 8 7 0 4.951651 7.099774 3.082303 9 7 0 2.052683 7.546139 8.478880 10 7 0 -0.381791 9.414914 15.449805 11 6 0 4.559826 6.325041 1.182952 12 6 0 5.477018 7.928117 2.168050 13 6 0 4.940472 7.187595 4.534567 14 6 0 3.542870 6.931892 5.064724 15 6 0 2.414148 8.001715 4.925908 16 6 0 1.062400 7.494051 4.595305 17 6 0 0.109802 8.335903 4.151102 18 6 0 0.327149 9.769143 4.247149 19 6 0 1.611781 10.168320 4.193300 20 6 0 2.643316 9.340762 4.360053 21 6 0 3.073881 7.582656 6.296117 22 6 0 2.299754 6.919809 7.366342 23 6 0 1.022798 5.519427 8.877780 24 6 0 1.327072 6.766037 9.352728 25 6 0 0.954272 7.320378 10.668123 26 6 0 0.241102 6.558324 11.603432 27 6 0 -0.105449 7.092074 12.834231 28 6 0 0.262354 8.406721 13.145970 29 6 0 0.975598 9.178408 12.222394 30 6 0 1.316612 8.633866 10.993349 31 6 0 -0.094549 8.965119 14.422061 32 1 0 4.195723 5.673654 0.401738 33 1 0 5.998583 8.836154 2.433840 34 1 0 0.841140 6.442090 4.726854 35 1 0 -0.509923 10.399802 4.541514 36 1 0 3.695277 8.382455 6.686668 37 1 0 0.469826 4.725183 9.357375 38 1 0 -0.047510 5.538294 11.374976 39 1 0 -0.657138 6.498846 13.554605 40 1 0 1.257371 10.195631 12.470204 41 1 0 1.868407 9.222180 10.270143 42 1 0 5.320274 8.165759 4.818333 43 1 0 5.591565 6.411107 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139643 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049982 4.280758 0.977937 0.000000 6 N 7.612919 7.005549 3.892627 4.855450 4.168495 7 N 5.593534 5.932039 3.868754 2.773197 1.977614 8 N 5.646224 6.164796 2.860035 2.972226 2.558475 9 N 2.566861 5.628016 5.364740 4.193960 5.144248 10 N 9.353954 11.733107 12.328663 11.738348 12.701266 11 C 6.848806 6.458165 4.317229 4.052203 3.211436 12 C 6.916418 6.801464 2.896106 4.281316 3.817224 13 C 4.688254 6.135753 2.740761 2.421652 2.518815 14 C 3.348990 4.910508 2.960591 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480665 2.911816 16 C 3.537949 2.338481 3.598082 2.802450 3.115092 17 C 4.645224 1.341892 3.986075 4.126238 4.326286 18 C 5.578230 2.406737 3.566595 5.044502 5.285709 19 C 5.778943 3.573665 2.345466 4.841785 5.065183 20 C 5.095992 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262763 2.399271 3.203498 22 C 1.743664 5.003525 4.684464 2.898243 3.849465 23 C 1.713995 5.962883 7.067590 4.494020 5.398829 24 C 2.543326 6.133001 6.678329 4.928692 5.885632 25 C 3.989335 7.157518 7.739609 6.384866 7.345249 26 C 4.701210 7.992340 9.068499 7.349975 8.294774 27 C 6.077616 9.085708 10.119878 8.684346 9.636417 28 C 6.764862 9.421959 10.018458 9.154039 10.116561 29 C 6.303063 8.735532 8.842049 8.410844 9.366017 30 C 4.986522 7.592564 7.623010 7.025035 7.979304 31 C 8.198426 10.685939 11.282777 10.584801 11.547622 32 H 7.361258 6.702793 5.274281 4.631970 3.698246 33 H 7.418199 7.313771 2.690169 4.967033 4.657760 34 H 2.936422 2.588765 4.475949 2.434721 2.754400 35 H 6.195028 2.678911 4.498645 6.013080 6.304043 36 H 3.745096 5.612075 3.074448 3.328886 4.064844 37 H 2.443465 6.553607 8.098392 5.259965 6.107173 38 H 4.422869 7.964441 9.393454 7.204401 8.114968 39 H 6.775224 9.824036 11.130214 9.478389 10.416749 40 H 7.130894 9.243739 8.997276 9.030894 9.970243 41 H 4.923903 7.213702 6.708867 6.577548 7.506564 42 H 5.270352 6.515868 2.260060 3.356429 3.554592 43 H 4.715472 6.955888 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142173 0.000000 10 N 15.677855 14.227930 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592506 13 C 3.609396 2.432173 1.454960 4.901579 12.346249 14 C 4.488021 2.864527 2.437793 3.775503 11.376216 15 C 4.914453 3.691266 3.263633 3.600252 10.980292 16 C 5.553893 4.179605 4.191766 4.008183 11.117355 17 C 6.119517 5.106744 5.110170 4.809177 11.360750 18 C 6.358513 5.761491 5.465201 5.082004 11.230653 19 C 5.574315 5.236763 4.669585 5.043453 11.456477 20 C 4.685062 4.160971 3.461659 4.531474 11.495190 21 C 5.774449 4.321812 3.753370 2.410111 9.954339 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194332 7.251616 7.177807 2.308104 7.767832 24 C 9.301106 7.561717 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577433 2.459728 5.388565 26 C 11.808512 10.038841 9.751516 3.744387 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681261 11.179221 5.072239 2.595965 29 C 12.177709 10.791407 10.181894 4.223542 3.509220 30 C 10.850309 9.416967 8.840339 2.836813 4.832661 31 C 14.571950 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128753 7.333264 14.507222 34 H 5.896954 4.200259 4.475868 4.094443 11.194415 35 H 7.396375 6.845253 6.545859 5.496653 10.953412 36 H 6.014776 4.867765 4.026809 2.570907 9.720135 37 H 10.053729 8.028205 8.068578 3.351863 7.735408 38 H 11.853031 9.956598 9.808070 4.102393 5.634195 39 H 13.955066 12.182297 11.894903 5.848328 3.488703 40 H 12.495273 11.265387 10.552948 4.856233 3.489182 41 H 10.070035 8.785538 8.104076 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945774 12.128567 43 H 4.146494 2.796509 2.086466 5.128390 12.452110 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561348 0.000000 16 C 5.024214 5.056563 3.890636 2.586331 1.481298 17 C 5.714560 5.736356 4.980063 3.819936 2.453980 18 C 6.258331 5.850913 5.294313 4.365695 2.817815 19 C 5.702978 4.905120 4.481224 3.868198 2.423775 20 C 4.781376 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671951 23 C 8.507053 8.406088 6.082306 4.783849 4.869794 24 C 8.797182 8.378071 6.037304 4.829518 4.722855 25 C 10.196038 9.647581 7.316278 6.184646 5.963932 26 C 11.282385 10.877388 8.511693 7.334571 7.169019 27 C 12.573999 12.067738 9.713643 8.584937 8.349694 28 C 12.880817 12.162915 9.875591 8.845532 8.506683 29 C 11.952308 11.086741 8.876161 7.929058 7.529458 30 C 10.587399 9.782278 7.545855 6.557556 6.198229 31 C 14.279609 13.501056 11.237151 10.243270 9.869074 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872351 4.071644 4.444644 34 H 5.138246 5.499737 4.171004 2.766479 2.224052 35 H 7.320244 6.898262 6.326541 5.359597 3.801154 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279485 9.328297 7.022081 5.721889 5.844138 38 H 11.212666 10.999961 8.625042 7.392714 7.329303 39 H 13.427760 13.012467 10.638078 9.481861 9.281477 40 H 12.381024 11.361400 9.251370 8.409319 7.941524 41 H 9.910308 8.963291 6.817181 5.928376 5.508921 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650409 22 C 3.088599 4.139925 4.662536 4.592856 3.875155 23 C 4.715962 5.577417 6.323508 6.625968 6.135026 24 C 4.820075 5.568046 6.007114 6.186782 5.769620 25 C 6.076263 6.649511 6.900626 7.103973 6.835684 26 C 7.117862 7.662523 8.026934 8.355889 8.122755 27 C 8.330988 8.774405 9.005099 9.331551 9.188254 28 C 8.636371 8.996440 9.002744 9.223583 9.150615 29 C 7.811343 8.161199 8.023340 8.114863 8.038909 30 C 6.503751 6.954245 6.912243 6.977273 6.801505 31 C 10.003384 10.292243 10.215337 10.439674 10.434607 32 H 5.542343 6.151427 6.821004 6.422984 5.614793 33 H 5.553294 6.154427 6.026917 4.910641 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383884 3.707715 2.727290 37 H 5.540314 6.346038 7.181664 7.589431 7.141489 38 H 7.142886 7.748273 8.297371 8.704416 8.420716 39 H 9.176944 9.611912 9.914252 10.307621 10.173951 40 H 8.327700 8.601335 8.286485 8.284533 8.272013 41 H 5.986641 6.428130 6.241082 6.155409 5.961855 42 H 4.316297 5.255774 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462700 10.891160 33 H 5.004230 6.456260 8.791101 8.601128 9.774767 34 H 2.957804 3.053304 4.256112 4.662594 6.006902 35 H 4.884526 5.290018 6.706004 6.302902 7.011566 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202065 7.348243 43 H 3.088173 4.117980 6.093897 6.143294 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231738 13.614569 12.742857 11.368130 33 H 11.064290 12.184792 12.158883 11.007420 9.758430 34 H 6.903686 8.188289 8.664657 7.980516 6.655743 35 H 8.074136 8.937215 8.865971 7.917985 6.934042 36 H 6.279598 7.341875 7.314925 6.218879 4.926333 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626668 9.738885 9.746289 8.644176 7.374229 43 H 8.543069 9.754992 9.981938 9.051285 7.732954 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061721 5.527237 6.130960 0.000000 35 H 9.992800 7.849670 7.017687 4.186072 0.000000 36 H 8.633573 6.862099 4.857737 3.968877 5.133719 37 H 6.629225 9.746042 9.767423 4.952511 7.506912 38 H 4.585855 11.765853 11.286054 6.767871 8.399065 39 H 2.674226 14.043829 13.169398 8.954175 9.822165 40 H 2.674246 13.218550 11.182838 8.615207 8.125832 41 H 4.599750 10.742154 8.866511 6.285876 6.313512 42 H 11.053998 5.194374 2.568139 4.800213 6.249701 43 H 11.343271 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639122 2.235957 0.000000 39 H 8.346260 4.693898 2.458677 0.000000 40 H 6.533015 6.343165 4.959136 4.302033 0.000000 41 H 4.109000 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871654 10.715899 8.898241 43 H 3.242773 6.967332 8.596844 10.638586 9.472949 41 42 43 41 H 0.000000 42 H 6.538627 0.000000 43 H 7.079642 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670284813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2128 1788. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000483 -0.000000122 -0.000001094 2 9 0.000000265 0.000002093 -0.000000055 3 9 0.000000631 0.000001132 0.000001047 4 8 -0.000000226 0.000000719 -0.000000913 5 1 -0.000000249 0.000001191 -0.000000947 6 7 0.000000371 0.000002278 0.000000120 7 7 -0.000000023 0.000001687 -0.000000603 8 7 0.000000168 0.000001299 -0.000000037 9 7 -0.000000111 -0.000000696 -0.000000020 10 7 -0.000000200 -0.000003541 0.000000723 11 6 0.000000093 0.000002244 -0.000000422 12 6 0.000000368 0.000001611 0.000000348 13 6 0.000000084 0.000000595 -0.000000021 14 6 -0.000000023 0.000000724 -0.000000207 15 6 0.000000181 0.000000788 0.000000180 16 6 0.000000139 0.000001328 -0.000000117 17 6 0.000000299 0.000001661 0.000000211 18 6 0.000000614 0.000001655 0.000000947 19 6 0.000000614 0.000001421 0.000001192 20 6 0.000000433 0.000001073 0.000000880 21 6 0.000000098 0.000000138 0.000000037 22 6 -0.000000166 -0.000000240 -0.000000304 23 6 -0.000000507 -0.000000713 -0.000001056 24 6 -0.000000316 -0.000001010 -0.000000433 25 6 -0.000000293 -0.000001560 -0.000000213 26 6 -0.000000456 -0.000001873 -0.000000615 27 6 -0.000000446 -0.000002362 -0.000000341 28 6 -0.000000242 -0.000002571 0.000000286 29 6 -0.000000069 -0.000002284 0.000000680 30 6 -0.000000078 -0.000001764 0.000000445 31 6 -0.000000202 -0.000003198 0.000000439 32 1 0.000000047 0.000002703 -0.000000773 33 1 0.000000524 0.000001384 0.000000840 34 1 -0.000000071 0.000001296 -0.000000626 35 1 0.000000684 0.000001606 0.000001163 36 1 0.000000166 -0.000000190 0.000000481 37 1 -0.000000702 -0.000000845 -0.000001464 38 1 -0.000000647 -0.000001712 -0.000001101 39 1 -0.000000599 -0.000002622 -0.000000692 40 1 0.000000118 -0.000002463 0.000001161 41 1 0.000000079 -0.000001525 0.000000742 42 1 0.000000240 0.000000381 0.000000475 43 1 -0.000000105 0.000000283 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000033 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= 1.91D-11 DEPred=-9.78D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.72716906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51894 0.48106 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15228 0.00000 0.00000 -0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00000 -0.00000 0.00000 -0.11252 D76 3.01609 0.00000 0.00000 0.00000 0.00000 3.01610 D77 1.20740 0.00000 0.00000 -0.00000 0.00000 1.20740 D78 -1.94717 0.00000 0.00000 -0.00000 0.00000 -1.94717 D79 -2.72965 0.00000 0.00000 -0.00000 0.00000 -2.72965 D80 0.39897 0.00000 0.00000 -0.00000 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11808 0.00000 0.00001 -0.00000 0.00001 -3.11807 D86 0.02452 0.00000 0.00001 -0.00000 0.00001 0.02452 D87 0.02610 0.00000 0.00001 -0.00000 0.00001 0.02611 D88 -3.11449 0.00000 0.00001 -0.00000 0.00001 -3.11449 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 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=-4.355367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662863 5.297846 7.303296 2 9 0 -1.115647 7.886373 3.839869 3 9 0 3.871883 9.625127 3.880102 4 8 0 3.127792 5.625979 4.908665 5 1 0 3.270919 5.387739 3.971052 6 7 0 5.252024 7.466606 0.949482 7 7 0 4.356795 6.058991 2.460670 8 7 0 4.951651 7.099773 3.082302 9 7 0 2.052684 7.546138 8.478879 10 7 0 -0.381795 9.414916 15.449802 11 6 0 4.559825 6.325041 1.182950 12 6 0 5.477018 7.928116 2.168049 13 6 0 4.940473 7.187593 4.534566 14 6 0 3.542871 6.931890 5.064723 15 6 0 2.414150 8.001714 4.925909 16 6 0 1.062401 7.494052 4.595307 17 6 0 0.109803 8.335905 4.151108 18 6 0 0.327151 9.769146 4.247159 19 6 0 1.611783 10.168321 4.193308 20 6 0 2.643318 9.340762 4.360055 21 6 0 3.073884 7.582653 6.296117 22 6 0 2.299755 6.919807 7.366342 23 6 0 1.022798 5.519426 8.877779 24 6 0 1.327072 6.766037 9.352727 25 6 0 0.954272 7.320378 10.668122 26 6 0 0.241106 6.558322 11.603433 27 6 0 -0.105445 7.092073 12.834232 28 6 0 0.262352 8.406722 13.145967 29 6 0 0.975592 9.178411 12.222389 30 6 0 1.316607 8.633868 10.993345 31 6 0 -0.094552 8.965121 14.422058 32 1 0 4.195721 5.673656 0.401736 33 1 0 5.998584 8.836153 2.433840 34 1 0 0.841141 6.442090 4.726853 35 1 0 -0.509920 10.399803 4.541528 36 1 0 3.695279 8.382453 6.686668 37 1 0 0.469824 4.725183 9.357373 38 1 0 -0.047501 5.538290 11.374979 39 1 0 -0.657131 6.498844 13.554607 40 1 0 1.257360 10.195635 12.470197 41 1 0 1.868398 9.222183 10.270137 42 1 0 5.320275 8.165757 4.818332 43 1 0 5.591566 6.411105 4.944985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826296 4.925289 4.195807 0.000000 5 H 3.701050 5.049984 4.280758 0.977937 0.000000 6 N 7.612920 7.005553 3.892626 4.855450 4.168495 7 N 5.593535 5.932042 3.868753 2.773197 1.977614 8 N 5.646225 6.164799 2.860035 2.972226 2.558475 9 N 2.566861 5.628010 5.364740 4.193960 5.144248 10 N 9.353954 11.733095 12.328662 11.738348 12.701266 11 C 6.848806 6.458169 4.317228 4.052204 3.211437 12 C 6.916419 6.801467 2.896106 4.281316 3.817225 13 C 4.688255 6.135755 2.740762 2.421652 2.518816 14 C 3.348991 4.910509 2.960591 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480665 2.911815 16 C 3.537948 2.338481 3.598082 2.802451 3.115092 17 C 4.645222 1.341892 3.986074 4.126240 4.326287 18 C 5.578227 2.406737 3.566595 5.044503 5.285710 19 C 5.778941 3.573664 2.345466 4.841786 5.065184 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262764 2.399271 3.203498 22 C 1.743664 5.003521 4.684465 2.898243 3.849465 23 C 1.713995 5.962878 7.067591 4.494021 5.398829 24 C 2.543326 6.132995 6.678330 4.928693 5.885632 25 C 3.989335 7.157510 7.739608 6.384867 7.345250 26 C 4.701210 7.992335 9.068499 7.349976 8.294774 27 C 6.077616 9.085701 10.119878 8.684346 9.636418 28 C 6.764861 9.421948 10.018457 9.154039 10.116561 29 C 6.303063 8.735518 8.842048 8.410844 9.366017 30 C 4.986522 7.592550 7.623009 7.025036 7.979304 31 C 8.198426 10.685927 11.282776 10.584801 11.547622 32 H 7.361259 6.702798 5.274280 4.631970 3.698246 33 H 7.418200 7.313773 2.690170 4.967033 4.657760 34 H 2.936423 2.588766 4.475948 2.434722 2.754399 35 H 6.195023 2.678911 4.498645 6.013080 6.304044 36 H 3.745096 5.612073 3.074450 3.328886 4.064845 37 H 2.443465 6.553601 8.098393 5.259966 6.107174 38 H 4.422868 7.964440 9.393455 7.204402 8.114969 39 H 6.775224 9.824032 11.130214 9.478389 10.416749 40 H 7.130893 9.243723 8.997274 9.030894 9.970243 41 H 4.923903 7.213685 6.708865 6.577549 7.506564 42 H 5.270353 6.515868 2.260061 3.356429 3.554593 43 H 4.715473 6.955889 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142174 0.000000 10 N 15.677854 14.227930 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592505 13 C 3.609396 2.432173 1.454960 4.901580 12.346249 14 C 4.488021 2.864527 2.437794 3.775503 11.376216 15 C 4.914452 3.691265 3.263632 3.600251 10.980290 16 C 5.553894 4.179605 4.191766 4.008180 11.117350 17 C 6.119521 5.106746 5.110173 4.809171 11.360740 18 C 6.358517 5.761495 5.465203 5.081996 11.230640 19 C 5.574319 5.236766 4.669587 5.043448 11.456466 20 C 4.685063 4.160971 3.461659 4.531472 11.495185 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577434 2.459728 5.388565 26 C 11.808512 10.038841 9.751517 3.744387 4.831427 27 C 13.041857 11.339736 10.985191 4.881884 3.509014 28 C 13.211166 11.681261 11.179222 5.072238 2.595965 29 C 12.177709 10.791407 10.181894 4.223542 3.509220 30 C 10.850309 9.416967 8.840339 2.836813 4.832661 31 C 14.571950 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167714 33 H 2.153213 3.226270 2.128752 7.333265 14.507221 34 H 5.896953 4.200259 4.475867 4.094442 11.194413 35 H 7.396380 6.845256 6.545861 5.496643 10.953394 36 H 6.014777 4.867765 4.026809 2.570907 9.720135 37 H 10.053730 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956598 9.808070 4.102392 5.634196 39 H 13.955066 12.182297 11.894904 5.848328 3.488703 40 H 12.495272 11.265387 10.552949 4.856233 3.489182 41 H 10.070035 8.785538 8.104076 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945774 12.128567 43 H 4.146494 2.796509 2.086466 5.128391 12.452112 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561347 0.000000 16 C 5.024215 5.056564 3.890636 2.586332 1.481298 17 C 5.714563 5.736359 4.980064 3.819936 2.453980 18 C 6.258336 5.850917 5.294314 4.365694 2.817815 19 C 5.702982 4.905123 4.481225 3.868197 2.423775 20 C 4.781377 3.851015 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797183 8.378071 6.037305 4.829519 4.722855 25 C 10.196038 9.647581 7.316279 6.184646 5.963931 26 C 11.282385 10.877388 8.511693 7.334571 7.169019 27 C 12.573999 12.067739 9.713643 8.584937 8.349693 28 C 12.880817 12.162915 9.875592 8.845532 8.506681 29 C 11.952308 11.086741 8.876163 7.929058 7.529455 30 C 10.587398 9.782278 7.545856 6.557556 6.198226 31 C 14.279608 13.501055 11.237152 10.243270 9.869072 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138245 5.499737 4.171004 2.766480 2.224051 35 H 7.320249 6.898266 6.326541 5.359596 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328299 7.022082 5.721890 5.844137 38 H 11.212666 10.999961 8.625042 7.392715 7.329304 39 H 13.427760 13.012467 10.638078 9.481861 9.281477 40 H 12.381022 11.361400 9.251372 8.409319 7.941520 41 H 9.910307 8.963291 6.817183 5.928376 5.508917 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639398 2.650409 22 C 3.088598 4.139922 4.662531 4.592852 3.875154 23 C 4.715960 5.577413 6.323502 6.625963 6.135024 24 C 4.820073 5.568040 6.007106 6.186776 5.769617 25 C 6.076260 6.649503 6.900616 7.103965 6.835681 26 C 7.117861 7.662518 8.026927 8.355884 8.122753 27 C 8.330986 8.774399 9.005091 9.331545 9.188252 28 C 8.636367 8.996431 9.002732 9.223573 9.150611 29 C 7.811337 8.161187 8.023324 8.114851 8.038903 30 C 6.503745 6.954234 6.912228 6.977262 6.801500 31 C 10.003380 10.292234 10.215324 10.439664 10.434603 32 H 5.542344 6.151430 6.821009 6.422988 5.614794 33 H 5.553295 6.154430 6.026920 4.910644 3.901634 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391683 4.383881 3.707712 2.727290 37 H 5.540312 6.346033 7.181657 7.589426 7.141487 38 H 7.142888 7.748272 8.297368 8.704413 8.420716 39 H 9.176943 9.611908 9.914246 10.307616 10.173950 40 H 8.327692 8.601321 8.286467 8.284519 8.272007 41 H 5.986633 6.428115 6.241063 6.155395 5.961848 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208856 4.267804 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462700 10.891160 33 H 5.004230 6.456260 8.791102 8.601128 9.774767 34 H 2.957805 3.053305 4.256112 4.662593 6.006901 35 H 4.884523 5.290011 6.705995 6.302890 7.011552 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348244 43 H 3.088172 4.117981 6.093899 6.143295 7.421966 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231738 13.614568 12.742856 11.368128 33 H 11.064290 12.184791 12.158883 11.007420 9.758431 34 H 6.903687 8.188290 8.664655 7.980513 6.655740 35 H 8.074126 8.937203 8.865954 7.917965 6.934022 36 H 6.279597 7.341874 7.314924 6.218879 4.926333 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626668 9.738885 9.746289 8.644177 7.374230 43 H 8.543069 9.754992 9.981940 9.051288 7.732957 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061719 5.527236 6.130960 0.000000 35 H 9.992783 7.849676 7.017690 4.186072 0.000000 36 H 8.633572 6.862099 4.857737 3.968877 5.133715 37 H 6.629225 9.746043 9.767424 4.952511 7.506902 38 H 4.585855 11.765854 11.286054 6.767874 8.399059 39 H 2.674226 14.043829 13.169398 8.954177 9.822156 40 H 2.674246 13.218548 11.182838 8.615202 8.125808 41 H 4.599750 10.742152 8.866511 6.285871 6.313489 42 H 11.053998 5.194374 2.568139 4.800213 6.249701 43 H 11.343273 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235957 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533015 6.343164 4.959136 4.302033 0.000000 41 H 4.109001 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871653 10.715899 8.898243 43 H 3.242773 6.967334 8.596843 10.638586 9.472953 41 42 43 41 H 0.000000 42 H 6.538629 0.000000 43 H 7.079647 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671709968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1183 249. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 1516. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000447 -0.000000081 -0.000001125 2 9 0.000000240 0.000002053 -0.000000080 3 9 0.000000621 0.000001118 0.000001069 4 8 -0.000000258 0.000000808 -0.000000858 5 1 -0.000000220 0.000001174 -0.000000982 6 7 0.000000358 0.000002225 0.000000128 7 7 -0.000000004 0.000001707 -0.000000574 8 7 0.000000139 0.000001288 -0.000000069 9 7 -0.000000109 -0.000000709 -0.000000014 10 7 -0.000000206 -0.000003570 0.000000749 11 6 0.000000128 0.000002256 -0.000000457 12 6 0.000000356 0.000001619 0.000000402 13 6 0.000000046 0.000000610 -0.000000005 14 6 0.000000013 0.000000561 -0.000000229 15 6 0.000000220 0.000000909 0.000000251 16 6 0.000000119 0.000001297 -0.000000087 17 6 0.000000342 0.000001758 0.000000228 18 6 0.000000596 0.000001585 0.000000882 19 6 0.000000614 0.000001361 0.000001154 20 6 0.000000457 0.000001135 0.000000908 21 6 0.000000018 0.000000117 0.000000011 22 6 -0.000000166 -0.000000260 -0.000000318 23 6 -0.000000514 -0.000000730 -0.000001058 24 6 -0.000000299 -0.000001016 -0.000000469 25 6 -0.000000277 -0.000001548 -0.000000210 26 6 -0.000000543 -0.000001866 -0.000000566 27 6 -0.000000452 -0.000002237 -0.000000347 28 6 -0.000000266 -0.000002570 0.000000360 29 6 -0.000000087 -0.000002372 0.000000798 30 6 -0.000000039 -0.000001743 0.000000469 31 6 -0.000000134 -0.000003212 0.000000264 32 1 0.000000050 0.000002699 -0.000000785 33 1 0.000000515 0.000001402 0.000000828 34 1 -0.000000087 0.000001281 -0.000000619 35 1 0.000000689 0.000001629 0.000001145 36 1 0.000000163 -0.000000175 0.000000478 37 1 -0.000000686 -0.000000840 -0.000001467 38 1 -0.000000687 -0.000001699 -0.000001126 39 1 -0.000000631 -0.000002611 -0.000000725 40 1 0.000000161 -0.000002487 0.000001168 41 1 0.000000117 -0.000001542 0.000000751 42 1 0.000000240 0.000000393 0.000000470 43 1 -0.000000092 0.000000283 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000034 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.77D-11 DEPred=-4.36D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.97127802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54541 0.45459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00000 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22668 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11252 -0.00000 -0.00000 -0.00000 -0.00000 -0.11252 D76 3.01610 -0.00000 -0.00000 -0.00000 -0.00000 3.01609 D77 1.20740 -0.00000 -0.00000 -0.00000 -0.00000 1.20740 D78 -1.94717 -0.00000 -0.00000 -0.00000 -0.00000 -1.94717 D79 -2.72965 -0.00000 -0.00000 -0.00000 -0.00000 -2.72965 D80 0.39897 -0.00000 -0.00000 -0.00000 -0.00000 0.39897 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D85 -3.11807 -0.00000 -0.00000 0.00000 -0.00000 -3.11807 D86 0.02452 -0.00000 -0.00000 0.00000 -0.00000 0.02452 D87 0.02611 -0.00000 -0.00000 0.00000 -0.00000 0.02610 D88 -3.11449 -0.00000 -0.00000 0.00000 -0.00000 -3.11449 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000007 0.000004 NO Predicted change in Energy=-3.878488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662859 5.297848 7.303296 2 9 0 -1.115643 7.886366 3.839851 3 9 0 3.871886 9.625128 3.880109 4 8 0 3.127790 5.625981 4.908667 5 1 0 3.270918 5.387740 3.971054 6 7 0 5.252025 7.466608 0.949485 7 7 0 4.356792 6.058994 2.460673 8 7 0 4.951650 7.099774 3.082305 9 7 0 2.052681 7.546139 8.478881 10 7 0 -0.381786 9.414912 15.449809 11 6 0 4.559824 6.325044 1.182953 12 6 0 5.477020 7.928116 2.168053 13 6 0 4.940472 7.187594 4.534569 14 6 0 3.542869 6.931891 5.064725 15 6 0 2.414147 8.001715 4.925908 16 6 0 1.062400 7.494051 4.595303 17 6 0 0.109804 8.335902 4.151094 18 6 0 0.327150 9.769143 4.247139 19 6 0 1.611782 10.168320 4.193294 20 6 0 2.643317 9.340762 4.360052 21 6 0 3.073879 7.582656 6.296117 22 6 0 2.299751 6.919809 7.366342 23 6 0 1.022796 5.519428 8.877780 24 6 0 1.327070 6.766038 9.352728 25 6 0 0.954272 7.320378 10.668124 26 6 0 0.241105 6.558322 11.603435 27 6 0 -0.105444 7.092073 12.834235 28 6 0 0.262357 8.406720 13.145972 29 6 0 0.975596 9.178409 12.222394 30 6 0 1.316609 8.633867 10.993349 31 6 0 -0.094545 8.965118 14.422064 32 1 0 4.195719 5.673660 0.401738 33 1 0 5.998587 8.836152 2.433844 34 1 0 0.841140 6.442091 4.726853 35 1 0 -0.509923 10.399801 4.541499 36 1 0 3.695274 8.382456 6.686669 37 1 0 0.469823 4.725184 9.357375 38 1 0 -0.047503 5.538291 11.374980 39 1 0 -0.657130 6.498843 13.554610 40 1 0 1.257367 10.195632 12.470203 41 1 0 1.868401 9.222183 10.270141 42 1 0 5.320275 8.165757 4.818337 43 1 0 5.591563 6.411104 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139645 0.000000 3 F 5.943346 5.282079 0.000000 4 O 2.826295 4.925286 4.195806 0.000000 5 H 3.701050 5.049977 4.280758 0.977937 0.000000 6 N 7.612920 7.005542 3.892628 4.855451 4.168496 7 N 5.593534 5.932029 3.868753 2.773197 1.977614 8 N 5.646224 6.164791 2.860034 2.972226 2.558475 9 N 2.566861 5.628022 5.364737 4.193960 5.144248 10 N 9.353954 11.733121 12.328660 11.738347 12.701266 11 C 6.848806 6.458155 4.317229 4.052204 3.211437 12 C 6.916419 6.801460 2.896107 4.281316 3.817225 13 C 4.688255 6.135751 2.740760 2.421652 2.518816 14 C 3.348990 4.910507 2.960590 1.379148 1.911668 15 C 3.677948 3.694895 2.419539 2.480665 2.911815 16 C 3.537950 2.338481 3.598083 2.802449 3.115089 17 C 4.645227 1.341892 3.986076 4.126237 4.326282 18 C 5.578233 2.406737 3.566596 5.044501 5.285705 19 C 5.778945 3.573665 2.345466 4.841785 5.065181 20 C 5.095992 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865962 3.262760 2.399271 3.203497 22 C 1.743664 5.003528 4.684462 2.898243 3.849465 23 C 1.713995 5.962889 7.067588 4.494020 5.398829 24 C 2.543326 6.133009 6.678327 4.928692 5.885632 25 C 3.989335 7.157528 7.739606 6.384866 7.345249 26 C 4.701210 7.992353 9.068497 7.349975 8.294773 27 C 6.077616 9.085722 10.119876 8.684346 9.636417 28 C 6.764862 9.421971 10.018455 9.154038 10.116560 29 C 6.303063 8.735542 8.842046 8.410844 9.366017 30 C 4.986522 7.592572 7.623006 7.025035 7.979304 31 C 8.198426 10.685952 11.282774 10.584801 11.547622 32 H 7.361258 6.702780 5.274281 4.631971 3.698247 33 H 7.418200 7.313769 2.690172 4.967033 4.657761 34 H 2.936422 2.588765 4.475950 2.434720 2.754398 35 H 6.195032 2.678911 4.498645 6.013080 6.304040 36 H 3.745096 5.612077 3.074444 3.328886 4.064844 37 H 2.443465 6.553613 8.098391 5.259965 6.107173 38 H 4.422869 7.964456 9.393452 7.204401 8.114968 39 H 6.775224 9.824053 11.130212 9.478389 10.416749 40 H 7.130894 9.243748 8.997272 9.030894 9.970243 41 H 4.923903 7.213706 6.708862 6.577549 7.506564 42 H 5.270352 6.515868 2.260059 3.356428 3.554593 43 H 4.715472 6.955886 3.797527 2.586100 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613573 6.142173 0.000000 10 N 15.677854 14.227929 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901579 12.346247 14 C 4.488021 2.864526 2.437793 3.775502 11.376215 15 C 4.914451 3.691263 3.263632 3.600253 10.980294 16 C 5.553890 4.179600 4.191764 4.008185 11.117359 17 C 6.119511 5.106735 5.110166 4.809182 11.360760 18 C 6.358505 5.761483 5.465196 5.082011 11.230666 19 C 5.574308 5.236756 4.669581 5.043458 11.456485 20 C 4.685059 4.160967 3.461657 4.531475 11.495192 21 C 5.774449 4.321810 3.753370 2.410111 9.954338 22 C 7.084558 5.388693 5.041620 1.300413 8.874604 23 C 9.194332 7.251616 7.177807 2.308104 7.767831 24 C 9.301106 7.561717 7.250322 1.377926 6.863753 25 C 10.627512 8.973879 8.577433 2.459728 5.388564 26 C 11.808512 10.038840 9.751516 3.744387 4.831427 27 C 13.041857 11.339735 10.985190 4.881884 3.509013 28 C 13.211165 11.681260 11.179220 5.072239 2.595965 29 C 12.177708 10.791406 10.181893 4.223542 3.509220 30 C 10.850309 9.416966 8.840338 2.836813 4.832660 31 C 14.571949 13.089493 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128753 7.333264 14.507220 34 H 5.896953 4.200256 4.475867 4.094444 11.194418 35 H 7.396366 6.845244 6.545854 5.496662 10.953430 36 H 6.014775 4.867764 4.026809 2.570906 9.720134 37 H 10.053729 8.028205 8.068578 3.351863 7.735408 38 H 11.853032 9.956598 9.808069 4.102393 5.634195 39 H 13.955066 12.182296 11.894902 5.848328 3.488703 40 H 12.495272 11.265386 10.552947 4.856233 3.489182 41 H 10.070034 8.785537 8.104075 2.460020 5.650614 42 H 3.932109 3.305348 2.070268 4.945773 12.128565 43 H 4.146494 2.796509 2.086466 5.128390 12.452109 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628701 4.122180 2.682957 1.561348 0.000000 16 C 5.024210 5.056562 3.890635 2.586331 1.481298 17 C 5.714551 5.736353 4.980062 3.819935 2.453980 18 C 6.258321 5.850909 5.294313 4.365695 2.817815 19 C 5.702970 4.905117 4.481224 3.868198 2.423775 20 C 4.781371 3.851013 3.153333 2.666161 1.471652 21 C 5.471203 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671952 23 C 8.507053 8.406088 6.082306 4.783849 4.869795 24 C 8.797182 8.378070 6.037304 4.829518 4.722856 25 C 10.196037 9.647580 7.316278 6.184646 5.963934 26 C 11.282385 10.877388 8.511691 7.334571 7.169021 27 C 12.573998 12.067738 9.713642 8.584936 8.349696 28 C 12.880816 12.162914 9.875590 8.845532 8.506684 29 C 11.952307 11.086740 8.876161 7.929058 7.529458 30 C 10.587397 9.782277 7.545855 6.557556 6.198229 31 C 14.279608 13.501054 11.237149 10.243270 9.869075 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872351 4.071645 4.444646 34 H 5.138243 5.499738 4.171004 2.766479 2.224051 35 H 7.320233 6.898257 6.326541 5.359598 3.801154 36 H 5.938962 4.878414 2.758576 2.181299 2.210549 37 H 9.279485 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999960 8.625040 7.392714 7.329305 39 H 13.427759 13.012467 10.638076 9.481860 9.281480 40 H 12.381022 11.361399 9.251370 8.409318 7.941524 41 H 9.910306 8.963290 6.817181 5.928376 5.508921 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635653 3.735538 4.064918 3.639402 2.650409 22 C 3.088600 4.139929 4.662540 4.592859 3.875156 23 C 4.715964 5.577422 6.323514 6.625972 6.135026 24 C 4.820078 5.568052 6.007122 6.186788 5.769621 25 C 6.076267 6.649519 6.900636 7.103979 6.835686 26 C 7.117867 7.662533 8.026946 8.355897 8.122757 27 C 8.330993 8.774416 9.005112 9.331560 9.188257 28 C 8.636375 8.996450 9.002756 9.223590 9.150617 29 C 7.811346 8.161207 8.023349 8.114869 8.038910 30 C 6.503753 6.954252 6.912252 6.977278 6.801506 31 C 10.003389 10.292254 10.215349 10.439682 10.434609 32 H 5.542337 6.151415 6.820991 6.422974 5.614788 33 H 5.553294 6.154427 6.026915 4.910641 3.901634 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391686 4.383887 3.707717 2.727290 37 H 5.540316 6.346043 7.181670 7.589435 7.141490 38 H 7.142893 7.748284 8.297384 8.704425 8.420719 39 H 9.176950 9.611924 9.914266 10.307631 10.173954 40 H 8.327702 8.601342 8.286494 8.284539 8.272014 41 H 5.986641 6.428133 6.241087 6.155412 5.961855 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462699 10.891159 33 H 5.004230 6.456260 8.791102 8.601128 9.774766 34 H 2.957804 3.053304 4.256113 4.662595 6.006904 35 H 4.884530 5.290023 6.706012 6.302912 7.011579 36 H 1.085515 2.132786 4.487765 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202065 7.348242 43 H 3.088174 4.117981 6.093897 6.143294 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231738 13.614568 12.742856 11.368128 33 H 11.064289 12.184791 12.158883 11.007419 9.758430 34 H 6.903690 8.188293 8.664659 7.980517 6.655744 35 H 8.074153 8.937233 8.865988 7.917999 6.934054 36 H 6.279597 7.341874 7.314924 6.218878 4.926333 37 H 2.908177 4.245192 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626666 9.738883 9.746287 8.644175 7.374228 43 H 8.543067 9.754990 9.981937 9.051285 7.732954 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448431 4.169070 0.000000 34 H 10.061723 5.527234 6.130961 0.000000 35 H 9.992818 7.849656 7.017686 4.186072 0.000000 36 H 8.633572 6.862097 4.857737 3.968876 5.133724 37 H 6.629225 9.746042 9.767424 4.952512 7.506919 38 H 4.585855 11.765854 11.286054 6.767875 8.399082 39 H 2.674226 14.043829 13.169397 8.954179 9.822185 40 H 2.674246 13.218548 11.182838 8.615207 8.125844 41 H 4.599749 10.742151 8.866511 6.285875 6.313521 42 H 11.053996 5.194374 2.568140 4.800213 6.249704 43 H 11.343270 4.809711 3.514594 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235957 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533014 6.343164 4.959135 4.302032 0.000000 41 H 4.109001 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481129 8.871651 10.715897 8.898240 43 H 3.242775 6.967332 8.596841 10.638583 9.472950 41 42 43 41 H 0.000000 42 H 6.538627 0.000000 43 H 7.079644 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276411 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669879165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1215 350. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.94D-09 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000468 -0.000000092 -0.000001108 2 9 0.000000260 0.000002088 -0.000000052 3 9 0.000000525 0.000001102 0.000001087 4 8 -0.000000253 0.000000745 -0.000000860 5 1 -0.000000232 0.000001195 -0.000000969 6 7 0.000000347 0.000002245 0.000000134 7 7 -0.000000004 0.000001690 -0.000000598 8 7 0.000000150 0.000001282 -0.000000058 9 7 -0.000000099 -0.000000737 -0.000000051 10 7 -0.000000186 -0.000003566 0.000000686 11 6 0.000000131 0.000002266 -0.000000439 12 6 0.000000355 0.000001624 0.000000354 13 6 0.000000094 0.000000597 -0.000000020 14 6 -0.000000007 0.000000630 -0.000000236 15 6 0.000000215 0.000000920 0.000000213 16 6 0.000000124 0.000001304 -0.000000139 17 6 0.000000286 0.000001648 0.000000215 18 6 0.000000566 0.000001639 0.000000923 19 6 0.000000738 0.000001367 0.000001224 20 6 0.000000506 0.000001125 0.000000809 21 6 0.000000021 0.000000127 0.000000089 22 6 -0.000000135 -0.000000221 -0.000000296 23 6 -0.000000522 -0.000000711 -0.000001052 24 6 -0.000000312 -0.000000990 -0.000000423 25 6 -0.000000294 -0.000001560 -0.000000211 26 6 -0.000000474 -0.000001859 -0.000000628 27 6 -0.000000487 -0.000002478 -0.000000416 28 6 -0.000000221 -0.000002590 0.000000234 29 6 0.000000011 -0.000002255 0.000000605 30 6 -0.000000060 -0.000001784 0.000000431 31 6 -0.000000259 -0.000003086 0.000000646 32 1 0.000000051 0.000002699 -0.000000776 33 1 0.000000519 0.000001397 0.000000835 34 1 -0.000000076 0.000001272 -0.000000626 35 1 0.000000662 0.000001632 0.000001176 36 1 0.000000161 -0.000000196 0.000000467 37 1 -0.000000700 -0.000000845 -0.000001462 38 1 -0.000000671 -0.000001695 -0.000001108 39 1 -0.000000633 -0.000002619 -0.000000683 40 1 0.000000143 -0.000002452 0.000001185 41 1 0.000000094 -0.000001539 0.000000765 42 1 0.000000237 0.000000394 0.000000474 43 1 -0.000000101 0.000000287 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000017 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= -5.91D-12 DEPred=-3.88D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.48302912D-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: 0.95804 0.04196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 0.00000 0.00001 0.00001 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22668 0.00000 0.00000 0.00001 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00000 0.00000 0.00000 -0.11252 D76 3.01609 0.00000 0.00000 0.00000 0.00000 3.01610 D77 1.20740 0.00000 0.00000 0.00000 0.00000 1.20740 D78 -1.94717 0.00000 0.00000 0.00000 0.00000 -1.94717 D79 -2.72965 -0.00000 0.00000 0.00000 0.00000 -2.72965 D80 0.39897 0.00000 0.00000 0.00000 0.00000 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11807 -0.00000 0.00000 -0.00000 -0.00000 -3.11807 D86 0.02452 -0.00000 0.00000 -0.00000 -0.00000 0.02452 D87 0.02610 0.00000 0.00000 -0.00000 -0.00000 0.02610 D88 -3.11449 0.00000 0.00000 -0.00000 -0.00000 -3.11449 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000007 0.000004 NO Predicted change in Energy=-1.112250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662864 5.297846 7.303296 2 9 0 -1.115647 7.886372 3.839870 3 9 0 3.871882 9.625127 3.880100 4 8 0 3.127793 5.625980 4.908665 5 1 0 3.270920 5.387739 3.971052 6 7 0 5.252024 7.466605 0.949481 7 7 0 4.356796 6.058990 2.460671 8 7 0 4.951651 7.099773 3.082302 9 7 0 2.052685 7.546138 8.478880 10 7 0 -0.381795 9.414916 15.449802 11 6 0 4.559826 6.325040 1.182950 12 6 0 5.477018 7.928116 2.168049 13 6 0 4.940473 7.187595 4.534566 14 6 0 3.542871 6.931891 5.064723 15 6 0 2.414149 8.001714 4.925908 16 6 0 1.062400 7.494052 4.595307 17 6 0 0.109802 8.335905 4.151108 18 6 0 0.327150 9.769145 4.247159 19 6 0 1.611781 10.168320 4.193307 20 6 0 2.643317 9.340762 4.360054 21 6 0 3.073883 7.582654 6.296116 22 6 0 2.299755 6.919807 7.366342 23 6 0 1.022799 5.519427 8.877779 24 6 0 1.327072 6.766037 9.352727 25 6 0 0.954272 7.320378 10.668122 26 6 0 0.241104 6.558323 11.603432 27 6 0 -0.105448 7.092074 12.834230 28 6 0 0.262352 8.406722 13.145967 29 6 0 0.975594 9.178409 12.222391 30 6 0 1.316609 8.633867 10.993347 31 6 0 -0.094552 8.965120 14.422058 32 1 0 4.195724 5.673653 0.401737 33 1 0 5.998583 8.836153 2.433839 34 1 0 0.841141 6.442090 4.726854 35 1 0 -0.509921 10.399803 4.541528 36 1 0 3.695279 8.382454 6.686668 37 1 0 0.469826 4.725183 9.357374 38 1 0 -0.047505 5.538292 11.374977 39 1 0 -0.657136 6.498846 13.554605 40 1 0 1.257365 10.195633 12.470200 41 1 0 1.868403 9.222182 10.270140 42 1 0 5.320275 8.165759 4.818332 43 1 0 5.591566 6.411106 4.944985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826296 4.925290 4.195807 0.000000 5 H 3.701050 5.049985 4.280757 0.977937 0.000000 6 N 7.612920 7.005555 3.892626 4.855450 4.168495 7 N 5.593535 5.932045 3.868754 2.773197 1.977614 8 N 5.646225 6.164800 2.860035 2.972226 2.558475 9 N 2.566861 5.628010 5.364741 4.193960 5.144248 10 N 9.353954 11.733094 12.328664 11.738348 12.701266 11 C 6.848806 6.458172 4.317229 4.052204 3.211437 12 C 6.916419 6.801468 2.896106 4.281316 3.817224 13 C 4.688255 6.135755 2.740762 2.421652 2.518816 14 C 3.348991 4.910509 2.960591 1.379148 1.911669 15 C 3.677948 3.694895 2.419539 2.480665 2.911815 16 C 3.537948 2.338481 3.598082 2.802451 3.115093 17 C 4.645222 1.341892 3.986074 4.126240 4.326288 18 C 5.578227 2.406737 3.566595 5.044503 5.285711 19 C 5.778941 3.573664 2.345466 4.841785 5.065184 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003521 4.684466 2.898243 3.849465 23 C 1.713995 5.962877 7.067591 4.494020 5.398829 24 C 2.543326 6.132994 6.678330 4.928693 5.885632 25 C 3.989335 7.157509 7.739610 6.384867 7.345249 26 C 4.701210 7.992332 9.068500 7.349976 8.294774 27 C 6.077616 9.085699 10.119879 8.684346 9.636417 28 C 6.764861 9.421947 10.018458 9.154039 10.116561 29 C 6.303063 8.735520 8.842050 8.410844 9.366017 30 C 4.986522 7.592552 7.623010 7.025036 7.979304 31 C 8.198426 10.685927 11.282778 10.584801 11.547622 32 H 7.361259 6.702802 5.274281 4.631971 3.698246 33 H 7.418200 7.313773 2.690169 4.967033 4.657760 34 H 2.936423 2.588766 4.475948 2.434722 2.754400 35 H 6.195023 2.678911 4.498645 6.013080 6.304045 36 H 3.745096 5.612073 3.074451 3.328886 4.064845 37 H 2.443465 6.553601 8.098393 5.259965 6.107173 38 H 4.422868 7.964436 9.393455 7.204401 8.114968 39 H 6.775224 9.824028 11.130215 9.478389 10.416749 40 H 7.130893 9.243726 8.997276 9.030894 9.970243 41 H 4.923903 7.213689 6.708867 6.577549 7.506564 42 H 5.270353 6.515868 2.260061 3.356429 3.554592 43 H 4.715473 6.955890 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142174 0.000000 10 N 15.677855 14.227931 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592506 13 C 3.609396 2.432173 1.454960 4.901580 12.346249 14 C 4.488021 2.864527 2.437794 3.775503 11.376216 15 C 4.914453 3.691267 3.263633 3.600251 10.980290 16 C 5.553895 4.179607 4.191767 4.008181 11.117350 17 C 6.119522 5.106748 5.110174 4.809171 11.360740 18 C 6.358519 5.761496 5.465204 5.081996 11.230640 19 C 5.574320 5.236767 4.669587 5.043448 11.456467 20 C 4.685064 4.160972 3.461660 4.531473 11.495186 21 C 5.774450 4.321812 3.753371 2.410111 9.954338 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577434 2.459728 5.388565 26 C 11.808512 10.038841 9.751517 3.744387 4.831427 27 C 13.041857 11.339736 10.985191 4.881884 3.509013 28 C 13.211166 11.681262 11.179222 5.072239 2.595965 29 C 12.177709 10.791407 10.181895 4.223542 3.509220 30 C 10.850310 9.416968 8.840339 2.836813 4.832661 31 C 14.571951 13.089495 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333265 14.507222 34 H 5.896954 4.200260 4.475868 4.094442 11.194413 35 H 7.396382 6.845258 6.545862 5.496643 10.953395 36 H 6.014777 4.867765 4.026810 2.570907 9.720135 37 H 10.053729 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956598 9.808071 4.102393 5.634196 39 H 13.955066 12.182297 11.894904 5.848328 3.488703 40 H 12.495273 11.265388 10.552949 4.856233 3.489182 41 H 10.070036 8.785539 8.104076 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945774 12.128567 43 H 4.146494 2.796509 2.086466 5.128391 12.452112 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628704 4.122180 2.682956 1.561347 0.000000 16 C 5.024217 5.056564 3.890636 2.586332 1.481298 17 C 5.714566 5.736360 4.980064 3.819936 2.453980 18 C 6.258338 5.850917 5.294314 4.365694 2.817815 19 C 5.702984 4.905124 4.481224 3.868197 2.423774 20 C 4.781378 3.851015 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797183 8.378071 6.037305 4.829519 4.722855 25 C 10.196038 9.647581 7.316279 6.184646 5.963931 26 C 11.282385 10.877389 8.511693 7.334571 7.169018 27 C 12.573999 12.067739 9.713644 8.584937 8.349693 28 C 12.880818 12.162915 9.875592 8.845532 8.506682 29 C 11.952308 11.086741 8.876162 7.929058 7.529456 30 C 10.587399 9.782278 7.545856 6.557556 6.198227 31 C 14.279609 13.501056 11.237152 10.243270 9.869072 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138247 5.499737 4.171004 2.766480 2.224052 35 H 7.320251 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022082 5.721890 5.844137 38 H 11.212666 10.999961 8.625042 7.392715 7.329303 39 H 13.427760 13.012468 10.638078 9.481861 9.281477 40 H 12.381023 11.361400 9.251371 8.409319 7.941521 41 H 9.910308 8.963291 6.817182 5.928376 5.508919 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639398 2.650409 22 C 3.088598 4.139922 4.662531 4.592852 3.875154 23 C 4.715960 5.577412 6.323502 6.625963 6.135024 24 C 4.820073 5.568040 6.007106 6.186777 5.769618 25 C 6.076260 6.649503 6.900616 7.103965 6.835682 26 C 7.117860 7.662517 8.026925 8.355883 8.122753 27 C 8.330985 8.774398 9.005090 9.331544 9.188252 28 C 8.636367 8.996431 9.002732 9.223574 9.150612 29 C 7.811338 8.161189 8.023326 8.114853 8.038905 30 C 6.503746 6.954235 6.912231 6.977264 6.801502 31 C 10.003380 10.292234 10.215324 10.439665 10.434604 32 H 5.542346 6.151433 6.821011 6.422990 5.614796 33 H 5.553294 6.154430 6.026920 4.910644 3.901633 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383881 3.707712 2.727290 37 H 5.540312 6.346033 7.181658 7.589427 7.141487 38 H 7.142885 7.748268 8.297365 8.704411 8.420715 39 H 9.176942 9.611906 9.914243 10.307615 10.173949 40 H 8.327694 8.601324 8.286470 8.284522 8.272009 41 H 5.986635 6.428119 6.241068 6.155398 5.961851 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324843 9.051770 9.462700 10.891161 33 H 5.004230 6.456260 8.791102 8.601128 9.774767 34 H 2.957805 3.053304 4.256112 4.662593 6.006901 35 H 4.884522 5.290011 6.705995 6.302891 7.011553 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348244 43 H 3.088172 4.117981 6.093898 6.143295 7.421965 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231738 13.614569 12.742857 11.368130 33 H 11.064290 12.184792 12.158884 11.007420 9.758431 34 H 6.903686 8.188288 8.664655 7.980513 6.655741 35 H 8.074124 8.937202 8.865955 7.917967 6.934025 36 H 6.279597 7.341875 7.314925 6.218879 4.926333 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626669 9.738886 9.746289 8.644177 7.374230 43 H 8.543069 9.754993 9.981939 9.051287 7.732955 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061719 5.527238 6.130960 0.000000 35 H 9.992783 7.849679 7.017690 4.186072 0.000000 36 H 8.633573 6.862099 4.857737 3.968877 5.133715 37 H 6.629225 9.746043 9.767424 4.952511 7.506902 38 H 4.585855 11.765854 11.286054 6.767872 8.399056 39 H 2.674226 14.043829 13.169398 8.954175 9.822153 40 H 2.674246 13.218550 11.182839 8.615204 8.125812 41 H 4.599750 10.742153 8.866511 6.285873 6.313494 42 H 11.053999 5.194374 2.568139 4.800213 6.249700 43 H 11.343273 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235956 0.000000 39 H 8.346260 4.693897 2.458677 0.000000 40 H 6.533015 6.343164 4.959136 4.302033 0.000000 41 H 4.109001 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871654 10.715900 8.898242 43 H 3.242773 6.967334 8.596844 10.638587 9.472951 41 42 43 41 H 0.000000 42 H 6.538628 0.000000 43 H 7.079644 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671309708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000446 -0.000000088 -0.000001143 2 9 0.000000293 0.000002057 -0.000000089 3 9 0.000000547 0.000001101 0.000001130 4 8 -0.000000238 0.000000791 -0.000000884 5 1 -0.000000230 0.000001167 -0.000000974 6 7 0.000000359 0.000002207 0.000000104 7 7 -0.000000030 0.000001741 -0.000000584 8 7 0.000000133 0.000001252 -0.000000033 9 7 -0.000000105 -0.000000739 -0.000000020 10 7 -0.000000174 -0.000003583 0.000000705 11 6 0.000000104 0.000002264 -0.000000448 12 6 0.000000397 0.000001611 0.000000408 13 6 0.000000038 0.000000626 -0.000000006 14 6 0.000000020 0.000000569 -0.000000199 15 6 0.000000252 0.000000973 0.000000233 16 6 0.000000114 0.000001283 -0.000000059 17 6 0.000000247 0.000001825 0.000000200 18 6 0.000000613 0.000001514 0.000000881 19 6 0.000000585 0.000001396 0.000001144 20 6 0.000000548 0.000001126 0.000000882 21 6 0.000000059 0.000000093 0.000000024 22 6 -0.000000181 -0.000000239 -0.000000326 23 6 -0.000000512 -0.000000718 -0.000001045 24 6 -0.000000313 -0.000000990 -0.000000441 25 6 -0.000000291 -0.000001541 -0.000000182 26 6 -0.000000487 -0.000001851 -0.000000624 27 6 -0.000000464 -0.000002402 -0.000000378 28 6 -0.000000231 -0.000002622 0.000000248 29 6 -0.000000021 -0.000002274 0.000000663 30 6 -0.000000077 -0.000001798 0.000000431 31 6 -0.000000232 -0.000003099 0.000000548 32 1 0.000000038 0.000002708 -0.000000785 33 1 0.000000531 0.000001408 0.000000835 34 1 -0.000000090 0.000001264 -0.000000614 35 1 0.000000693 0.000001627 0.000001119 36 1 0.000000152 -0.000000180 0.000000472 37 1 -0.000000690 -0.000000837 -0.000001467 38 1 -0.000000665 -0.000001690 -0.000001104 39 1 -0.000000618 -0.000002613 -0.000000682 40 1 0.000000137 -0.000002465 0.000001188 41 1 0.000000089 -0.000001534 0.000000754 42 1 0.000000242 0.000000384 0.000000467 43 1 -0.000000095 0.000000276 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000038 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= 5.46D-12 DEPred=-1.11D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.91317784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00009094 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 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79924 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10874 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06503 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00001 0.00001 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13786 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00002 -0.00002 1.64376 D7 2.86326 0.00000 0.00000 -0.00002 -0.00002 2.86324 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82764 D21 -2.98106 0.00000 0.00000 0.00001 0.00001 -2.98105 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30569 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15228 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00001 0.00001 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00002 0.00002 -1.29078 D32 -2.59489 0.00000 0.00000 0.00001 0.00001 -2.59488 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96568 D34 0.81832 0.00000 0.00000 0.00002 0.00002 0.81834 D35 -0.48577 -0.00000 0.00000 0.00002 0.00002 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00002 0.00002 2.92053 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61644 D39 -0.03985 -0.00000 0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00001 2.45051 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06959 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00003 0.00003 -2.86866 D48 0.28796 0.00000 0.00000 0.00002 0.00002 0.28798 D49 -0.27983 0.00000 0.00000 0.00002 0.00002 -0.27981 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 0.00000 0.00003 0.00003 2.30131 D52 -0.82526 0.00000 0.00000 0.00002 0.00002 -0.82524 D53 0.05978 -0.00000 0.00000 -0.00003 -0.00003 0.05975 D54 3.06512 -0.00000 0.00000 -0.00003 -0.00003 3.06509 D55 -2.48636 -0.00000 0.00000 -0.00002 -0.00002 -2.48638 D56 0.51898 -0.00000 0.00000 -0.00002 -0.00002 0.51897 D57 1.22669 -0.00000 0.00000 -0.00004 -0.00004 1.22666 D58 -2.05115 -0.00000 0.00000 -0.00003 -0.00003 -2.05118 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00001 -0.20719 D60 -2.55908 -0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00001 0.00001 -0.02989 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13370 D64 -0.21029 -0.00000 0.00000 -0.00001 -0.00001 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00001 -0.00001 0.50653 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26980 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00001 0.00001 2.65756 D73 2.74810 -0.00000 0.00000 0.00001 0.00001 2.74811 D74 -0.25174 -0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11252 -0.00000 0.00000 0.00000 0.00000 -0.11252 D76 3.01610 -0.00000 0.00000 -0.00000 -0.00000 3.01609 D77 1.20740 -0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94717 -0.00000 0.00000 0.00000 0.00000 -1.94717 D79 -2.72965 0.00000 0.00000 0.00000 0.00000 -2.72964 D80 0.39897 -0.00000 0.00000 -0.00000 -0.00000 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00002 0.00002 -3.13992 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11807 0.00000 0.00000 0.00015 0.00015 -3.11793 D86 0.02452 0.00000 0.00000 0.00015 0.00015 0.02466 D87 0.02610 0.00000 0.00000 0.00015 0.00015 0.02626 D88 -3.11449 -0.00000 0.00000 0.00015 0.00015 -3.11434 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00427 -0.00000 0.00000 0.00002 0.00002 0.00429 D91 0.00158 -0.00000 0.00000 0.00001 0.00001 0.00159 D92 -3.13831 0.00000 0.00000 0.00002 0.00002 -3.13830 D93 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D96 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00001 -0.00001 3.13905 D100 -0.00166 -0.00000 0.00000 -0.00001 -0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00001 -0.00001 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.338350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662823 5.297849 7.303290 2 9 0 -1.115616 7.886434 3.839813 3 9 0 3.871946 9.625116 3.880161 4 8 0 3.127759 5.625972 4.908660 5 1 0 3.270873 5.387741 3.971044 6 7 0 5.252021 7.466614 0.949493 7 7 0 4.356748 6.059003 2.460660 8 7 0 4.951645 7.099752 3.082308 9 7 0 2.052680 7.546129 8.478884 10 7 0 -0.381794 9.414914 15.449808 11 6 0 4.559782 6.325069 1.182944 12 6 0 5.477037 7.928093 2.168068 13 6 0 4.940472 7.187549 4.534574 14 6 0 3.542864 6.931874 5.064729 15 6 0 2.414161 8.001720 4.925918 16 6 0 1.062409 7.494082 4.595299 17 6 0 0.109834 8.335949 4.151073 18 6 0 0.327204 9.769185 4.247117 19 6 0 1.611844 10.168343 4.193295 20 6 0 2.643361 9.340766 4.360071 21 6 0 3.073884 7.582638 6.296124 22 6 0 2.299740 6.919800 7.366344 23 6 0 1.022764 5.519431 8.877775 24 6 0 1.327058 6.766033 9.352729 25 6 0 0.954265 7.320373 10.668127 26 6 0 0.241240 6.558264 11.603501 27 6 0 -0.105311 7.092017 12.834300 28 6 0 0.262349 8.406719 13.145973 29 6 0 0.975452 9.178459 12.222333 30 6 0 1.316467 8.633916 10.993289 31 6 0 -0.094553 8.965118 14.422064 32 1 0 4.195651 5.673711 0.401720 33 1 0 5.998638 8.836105 2.433873 34 1 0 0.841126 6.442126 4.726850 35 1 0 -0.509864 10.399858 4.541458 36 1 0 3.695293 8.382424 6.686682 37 1 0 0.469767 4.725198 9.357362 38 1 0 -0.047247 5.538187 11.375101 39 1 0 -0.656886 6.498745 13.554726 40 1 0 1.257115 10.195725 12.470093 41 1 0 1.868153 9.222271 10.270034 42 1 0 5.320302 8.165697 4.818356 43 1 0 5.591543 6.411035 4.944979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139666 0.000000 3 F 5.943339 5.282085 0.000000 4 O 2.826297 4.925277 4.195806 0.000000 5 H 3.701049 5.049947 4.280760 0.977937 0.000000 6 N 7.612924 7.005498 3.892628 4.855456 4.168505 7 N 5.593536 5.931975 3.868744 2.773199 1.977619 8 N 5.646227 6.164765 2.860032 2.972229 2.558481 9 N 2.566861 5.628045 5.364716 4.193960 5.144246 10 N 9.353953 11.733147 12.328634 11.738349 12.701265 11 C 6.848809 6.458092 4.317222 4.052208 3.211444 12 C 6.916423 6.801436 2.896112 4.281321 3.817233 13 C 4.688255 6.135742 2.740755 2.421651 2.518817 14 C 3.348992 4.910503 2.960583 1.379148 1.911668 15 C 3.677952 3.694894 2.419537 2.480666 2.911809 16 C 3.537959 2.338480 3.598087 2.802446 3.115073 17 C 4.645244 1.341892 3.986080 4.126231 4.326257 18 C 5.578253 2.406736 3.566596 5.044498 5.285684 19 C 5.778960 3.573667 2.345466 4.841785 5.065168 20 C 5.095995 4.063946 1.349293 3.786197 4.021383 21 C 2.868055 4.865970 3.262744 2.399271 3.203495 22 C 1.743664 5.003545 4.684447 2.898243 3.849463 23 C 1.713995 5.962921 7.067577 4.494021 5.398828 24 C 2.543326 6.133042 6.678310 4.928693 5.885631 25 C 3.989335 7.157563 7.739586 6.384867 7.345248 26 C 4.701209 7.992494 9.068495 7.349970 8.294770 27 C 6.077616 9.085847 10.119871 8.684342 9.636415 28 C 6.764861 9.422000 10.018431 9.154040 10.116559 29 C 6.303063 8.735476 8.842003 8.410850 9.366017 30 C 4.986522 7.592495 7.622962 7.025042 7.979304 31 C 8.198425 10.685980 11.282749 10.584802 11.547620 32 H 7.361260 6.702700 5.274271 4.631974 3.698252 33 H 7.418205 7.313764 2.690187 4.967038 4.657769 34 H 2.936426 2.588764 4.475956 2.434718 2.754385 35 H 6.195061 2.678907 4.498645 6.013080 6.304020 36 H 3.745096 5.612086 3.074419 3.328887 4.064844 37 H 2.443465 6.553640 8.098380 5.259968 6.107174 38 H 4.422867 7.964687 9.393466 7.204390 8.114963 39 H 6.775224 9.824238 11.130217 9.478382 10.416746 40 H 7.130893 9.243614 8.997214 9.030903 9.970244 41 H 4.923903 7.213534 6.708796 6.577561 7.506565 42 H 5.270351 6.515871 2.260056 3.356427 3.554595 43 H 4.715469 6.955873 3.797522 2.586092 2.716835 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181311 6.613569 6.142172 0.000000 10 N 15.677847 14.227926 13.666037 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810717 15.411350 12 C 1.322316 2.198671 1.340903 7.190168 14.592503 13 C 3.609397 2.432173 1.454960 4.901582 12.346254 14 C 4.488021 2.864522 2.437793 3.775502 11.376216 15 C 4.914442 3.691245 3.263627 3.600251 10.980289 16 C 5.553873 4.179569 4.191752 4.008190 11.117360 17 C 6.119472 5.106687 5.110143 4.809201 11.360778 18 C 6.358457 5.761432 5.465171 5.082037 11.230693 19 C 5.574269 5.236716 4.669562 5.043473 11.456497 20 C 4.685040 4.160940 3.461646 4.531473 11.495186 21 C 5.774444 4.321804 3.753368 2.410111 9.954339 22 C 7.084556 5.388690 5.041620 1.300413 8.874605 23 C 9.194335 7.251617 7.177810 2.308104 7.767830 24 C 9.301104 7.561715 7.250322 1.377926 6.863753 25 C 10.627508 8.973876 8.577433 2.459728 5.388564 26 C 11.808511 10.038835 9.751505 3.744385 4.831427 27 C 13.041854 11.339731 10.985181 4.881883 3.509013 28 C 13.211160 11.681257 11.179221 5.072239 2.595965 29 C 12.177700 10.791405 10.181904 4.223544 3.509220 30 C 10.850300 9.416966 8.840350 2.836815 4.832660 31 C 14.571943 13.089490 12.551245 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563811 16.167701 33 H 2.153213 3.226270 2.128752 7.333266 14.507222 34 H 5.896948 4.200238 4.475863 4.094441 11.194410 35 H 7.396314 6.845192 6.545831 5.496701 10.953474 36 H 6.014769 4.867758 4.026807 2.570906 9.720136 37 H 10.053734 8.028209 8.068583 3.351863 7.735405 38 H 11.853032 9.956590 9.808048 4.102389 5.634196 39 H 13.955065 12.182290 11.894888 5.848327 3.488703 40 H 12.495260 11.265386 10.552966 4.856236 3.489182 41 H 10.070024 8.785538 8.104098 2.460024 5.650613 42 H 3.932109 3.305348 2.070268 4.945775 12.128570 43 H 4.146497 2.796513 2.086467 5.128399 12.452127 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058397 3.622723 1.516490 0.000000 15 C 4.628682 4.122179 2.682960 1.561349 0.000000 16 C 5.024179 5.056555 3.890633 2.586330 1.481297 17 C 5.714496 5.736333 4.980056 3.819933 2.453979 18 C 6.258259 5.850884 5.294309 4.365695 2.817816 19 C 5.702920 4.905097 4.481224 3.868200 2.423778 20 C 4.781342 3.851005 3.153333 2.666160 1.471651 21 C 5.471196 4.789084 2.596787 1.469616 1.577444 22 C 6.610289 6.175268 3.881246 2.615900 2.671951 23 C 8.507054 8.406091 6.082306 4.783850 4.869797 24 C 8.797178 8.378071 6.037306 4.829518 4.722857 25 C 10.196032 9.647579 7.316280 6.184646 5.963933 26 C 11.282385 10.877380 8.511669 7.334565 7.169050 27 C 12.573997 12.067731 9.713625 8.584932 8.349719 28 C 12.880809 12.162912 9.875596 8.845532 8.506681 29 C 11.952295 11.086745 8.876189 7.929063 7.529427 30 C 10.587386 9.782283 7.545886 6.557562 6.198193 31 C 14.279600 13.501053 11.237156 10.243271 9.869071 32 H 1.080357 3.137542 4.463961 4.873680 5.390890 33 H 3.152845 1.080373 2.872350 4.071649 4.444655 34 H 5.138227 5.499739 4.171003 2.766479 2.224051 35 H 7.320166 6.898231 6.326543 5.359602 3.801157 36 H 5.938955 4.878412 2.758580 2.181298 2.210549 37 H 9.279489 9.328302 7.022083 5.721891 5.844139 38 H 11.212670 10.999946 8.624996 7.392703 7.329359 39 H 13.427762 13.012456 10.638045 9.481854 9.281519 40 H 12.381006 11.361408 9.251416 8.409327 7.941473 41 H 9.910290 8.963302 6.817238 5.928387 5.508852 42 H 4.145181 2.665530 1.087004 2.177684 2.912750 43 H 3.901901 3.166356 1.093298 2.117238 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759558 2.369701 1.346300 0.000000 20 C 2.442331 2.733513 2.358152 1.332939 0.000000 21 C 2.635656 3.735547 4.064931 3.639412 2.650408 22 C 3.088605 4.139943 4.662560 4.592872 3.875155 23 C 4.715975 5.577448 6.323543 6.625991 6.135029 24 C 4.820087 5.568078 6.007154 6.186807 5.769622 25 C 6.076275 6.649545 6.900670 7.103998 6.835685 26 C 7.117934 7.662644 8.027066 8.355979 8.122794 27 C 8.331049 8.774514 9.005221 9.331633 9.188287 28 C 8.636378 8.996471 9.002786 9.223605 9.150613 29 C 7.811295 8.161149 8.023294 8.114821 8.038869 30 C 6.503695 6.954183 6.912185 6.977223 6.801460 31 C 10.003390 10.292273 10.215377 10.439696 10.434605 32 H 5.542297 6.151346 6.820914 6.422913 5.614752 33 H 5.553300 6.154424 6.026910 4.910640 3.901641 34 H 1.082997 2.110183 3.400527 3.842314 3.432884 35 H 3.304312 2.190011 1.088609 2.162513 3.331277 36 H 3.477803 4.391695 4.383902 3.707728 2.727287 37 H 5.540324 6.346063 7.181694 7.589450 7.141490 38 H 7.143009 7.748466 8.297573 8.704555 8.420785 39 H 9.177037 9.612069 9.914423 10.307739 10.174005 40 H 8.327615 8.601227 8.286374 8.284441 8.271945 41 H 5.986525 6.427980 6.240926 6.155282 5.961765 42 H 4.316304 5.255781 5.275274 4.260746 2.959194 43 H 4.669938 5.863847 6.283107 5.524526 4.197287 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540364 1.475309 0.000000 26 C 6.102579 4.724578 3.019858 2.507617 1.401478 27 C 7.286682 5.975992 4.404506 3.778793 2.422221 28 C 7.450118 6.306029 5.208855 4.267804 2.792600 29 C 6.486140 5.516875 4.957499 3.765375 2.422496 30 C 5.124164 4.130346 3.776464 2.486068 1.400826 31 C 8.830693 7.726523 6.622710 5.705708 4.230513 32 H 6.296536 7.324834 9.051769 9.462693 10.891152 33 H 5.004233 6.456263 8.791105 8.601130 9.774767 34 H 2.957803 3.053302 4.256117 4.662596 6.006904 35 H 4.884550 5.290053 6.706054 6.302959 7.011631 36 H 1.085515 2.132786 4.487765 3.915235 4.949049 37 H 4.931284 3.482704 1.080099 2.213589 2.947504 38 H 6.302162 4.846374 2.716968 2.736112 2.163106 39 H 8.232908 6.871317 5.064993 4.654487 3.406367 40 H 6.945989 6.153617 5.901474 4.635259 3.406823 41 H 4.464767 3.730826 4.045256 2.677188 2.147297 42 H 2.751391 4.143464 6.476916 6.202064 7.348242 43 H 3.088179 4.117986 6.093897 6.143298 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790740 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231739 13.614557 12.742834 11.368107 33 H 11.064279 12.184782 12.158884 11.007431 9.758443 34 H 6.903744 8.188336 8.664654 7.980465 6.655686 35 H 8.074308 8.937377 8.866035 7.917942 6.933985 36 H 6.279582 7.341863 7.314925 6.218893 4.926350 37 H 2.908178 4.245191 5.286794 5.319334 4.321022 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626639 9.738861 9.746290 8.644205 7.374261 43 H 8.543028 9.754961 9.981951 9.051342 7.733015 31 32 33 34 35 31 C 0.000000 32 H 15.026951 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061717 5.527210 6.130971 0.000000 35 H 9.992864 7.849572 7.017680 4.186071 0.000000 36 H 8.633574 6.862087 4.857737 3.968875 5.133748 37 H 6.629222 9.746046 9.767429 4.952513 7.506954 38 H 4.585856 11.765868 11.286034 6.767980 8.399318 39 H 2.674226 14.043837 13.169382 8.954253 9.822387 40 H 2.674246 13.218518 11.182858 8.615124 8.125708 41 H 4.599750 10.742120 8.866535 6.285768 6.313339 42 H 11.054000 5.194373 2.568141 4.800218 6.249719 43 H 11.343286 4.809716 3.514591 4.755523 7.300733 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639094 2.235962 0.000000 39 H 8.346241 4.693899 2.458678 0.000000 40 H 6.533040 6.343159 4.959136 4.302033 0.000000 41 H 4.109038 4.797095 4.296791 4.958086 2.482184 42 H 2.485612 7.481129 8.871601 10.715860 8.898290 43 H 3.242787 6.967334 8.596760 10.638529 9.473039 41 42 43 41 H 0.000000 42 H 6.538690 0.000000 43 H 7.079752 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672633803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000096 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2014 754. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000403 -0.000000037 -0.000001141 2 9 0.000000048 0.000002017 -0.000000027 3 9 0.000000551 0.000001078 0.000001042 4 8 -0.000000358 0.000001098 -0.000000591 5 1 -0.000000156 0.000001126 -0.000001165 6 7 0.000000280 0.000002089 0.000000379 7 7 -0.000000045 0.000001612 -0.000000517 8 7 0.000000021 0.000001413 -0.000000269 9 7 -0.000000169 -0.000000784 -0.000000061 10 7 -0.000000204 -0.000003659 0.000000589 11 6 0.000000040 0.000002207 -0.000000562 12 6 0.000000556 0.000001751 0.000000610 13 6 0.000000084 0.000000646 0.000000104 14 6 -0.000000049 0.000000185 -0.000000530 15 6 0.000000358 0.000001165 0.000000227 16 6 0.000000160 0.000001186 -0.000000102 17 6 0.000000624 0.000001742 0.000000171 18 6 0.000000491 0.000001465 0.000000937 19 6 0.000000728 0.000001418 0.000001192 20 6 0.000000462 0.000001125 0.000000816 21 6 -0.000000391 -0.000000020 0.000000192 22 6 0.000000099 -0.000000135 -0.000000242 23 6 -0.000000598 -0.000000690 -0.000001105 24 6 -0.000000128 -0.000000991 -0.000000484 25 6 -0.000000248 -0.000001551 -0.000000220 26 6 -0.000000486 -0.000001827 -0.000000499 27 6 -0.000000423 -0.000002383 -0.000000489 28 6 -0.000000269 -0.000002648 0.000000193 29 6 -0.000000079 -0.000002377 0.000000729 30 6 -0.000000096 -0.000001795 0.000000407 31 6 -0.000000190 -0.000002926 0.000000675 32 1 0.000000087 0.000002672 -0.000000812 33 1 0.000000468 0.000001471 0.000000799 34 1 -0.000000072 0.000001299 -0.000000647 35 1 0.000000687 0.000001727 0.000001239 36 1 0.000000191 -0.000000174 0.000000430 37 1 -0.000000684 -0.000000837 -0.000001471 38 1 -0.000000734 -0.000001729 -0.000001118 39 1 -0.000000685 -0.000002623 -0.000000720 40 1 0.000000169 -0.000002441 0.000001185 41 1 0.000000130 -0.000001542 0.000000776 42 1 0.000000212 0.000000406 0.000000443 43 1 0.000000021 0.000000272 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000079 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.14D-11 DEPred=-2.34D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 3.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.02592131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10695 0.89305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79924 -0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A26 2.03164 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13808 0.00000 0.00001 -0.00000 0.00000 3.13808 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13786 -0.00000 0.00001 0.00000 0.00001 3.13788 D5 -0.89812 0.00000 0.00001 -0.00000 0.00001 -0.89812 D6 1.64376 0.00000 0.00001 -0.00001 0.00001 1.64377 D7 2.86324 -0.00000 0.00001 -0.00001 0.00001 2.86325 D8 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D20 -0.82764 -0.00000 -0.00001 0.00001 -0.00000 -0.82764 D21 -2.98105 -0.00000 -0.00001 0.00001 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00001 0.00001 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00001 0.00001 0.00000 2.30570 D24 0.15228 0.00000 -0.00000 0.00001 0.00000 0.15228 D25 -1.92465 0.00000 -0.00000 0.00001 0.00000 -1.92464 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00001 0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00001 -0.00000 1.20838 D31 -1.29078 -0.00000 -0.00001 0.00001 -0.00000 -1.29079 D32 -2.59488 -0.00000 -0.00001 0.00001 -0.00000 -2.59488 D33 -2.96568 -0.00000 -0.00001 0.00001 -0.00000 -2.96568 D34 0.81834 -0.00000 -0.00002 0.00001 -0.00001 0.81833 D35 -0.48576 -0.00000 -0.00001 0.00001 -0.00000 -0.48576 D36 -0.86349 0.00000 -0.00001 0.00001 -0.00000 -0.86349 D37 2.92053 -0.00000 -0.00002 0.00001 -0.00000 2.92053 D38 1.61644 0.00000 -0.00001 0.00001 -0.00000 1.61643 D39 -0.03985 0.00000 0.00001 -0.00001 -0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45051 0.00000 0.00001 -0.00001 0.00000 2.45052 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00001 0.00001 0.07449 D44 2.66976 0.00000 -0.00000 0.00000 -0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86866 -0.00000 -0.00002 0.00002 0.00000 -2.86866 D48 0.28798 -0.00000 -0.00002 0.00002 0.00000 0.28798 D49 -0.27981 -0.00000 -0.00001 0.00001 -0.00000 -0.27981 D50 2.87683 -0.00000 -0.00001 0.00001 -0.00000 2.87683 D51 2.30131 -0.00000 -0.00002 0.00003 0.00000 2.30131 D52 -0.82524 0.00000 -0.00002 0.00002 0.00000 -0.82523 D53 0.05975 0.00000 0.00003 -0.00003 -0.00000 0.05975 D54 3.06509 0.00000 0.00002 -0.00003 -0.00000 3.06509 D55 -2.48638 0.00000 0.00002 -0.00002 0.00000 -2.48638 D56 0.51897 0.00000 0.00001 -0.00001 0.00000 0.51897 D57 1.22666 0.00000 0.00003 -0.00003 0.00000 1.22666 D58 -2.05118 0.00000 0.00003 -0.00003 -0.00000 -2.05118 D59 -0.20719 0.00000 0.00001 -0.00001 0.00000 -0.20719 D60 -2.55908 -0.00000 0.00001 -0.00001 -0.00000 -2.55909 D61 2.32200 0.00000 -0.00000 0.00001 0.00000 2.32201 D62 -0.02989 -0.00000 -0.00001 0.00000 -0.00000 -0.02989 D63 3.13370 0.00000 0.00001 -0.00000 0.00000 3.13370 D64 -0.21029 0.00000 0.00001 -0.00001 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 -0.00000 0.00000 -2.83434 D68 0.50653 -0.00000 0.00001 -0.00001 0.00000 0.50653 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00001 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65756 -0.00000 -0.00001 0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 0.00001 -0.00000 2.74811 D74 -0.25173 0.00000 -0.00001 0.00001 0.00000 -0.25173 D75 -0.11252 -0.00000 -0.00000 -0.00001 -0.00002 -0.11254 D76 3.01609 0.00000 0.00000 -0.00002 -0.00002 3.01608 D77 1.20741 -0.00000 -0.00001 -0.00001 -0.00002 1.20739 D78 -1.94717 0.00000 -0.00000 -0.00001 -0.00001 -1.94718 D79 -2.72964 -0.00000 -0.00000 -0.00001 -0.00001 -2.72966 D80 0.39897 0.00000 0.00000 -0.00001 -0.00001 0.39896 D81 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00000 0.00000 0.00001 -3.13710 D83 -3.13992 0.00000 -0.00002 -0.00000 -0.00002 -3.13994 D84 -0.00082 -0.00000 -0.00001 0.00000 -0.00001 -0.00083 D85 -3.11793 -0.00000 -0.00013 0.00000 -0.00013 -3.11806 D86 0.02466 -0.00000 -0.00013 0.00000 -0.00013 0.02453 D87 0.02626 -0.00000 -0.00014 -0.00000 -0.00014 0.02612 D88 -3.11434 -0.00000 -0.00013 -0.00000 -0.00014 -3.11448 D89 -3.13901 0.00000 -0.00000 -0.00000 -0.00001 -3.13902 D90 0.00429 0.00000 -0.00001 -0.00000 -0.00002 0.00427 D91 0.00159 0.00000 -0.00001 -0.00000 -0.00001 0.00158 D92 -3.13830 -0.00000 -0.00002 -0.00000 -0.00002 -3.13831 D93 3.13945 -0.00000 0.00000 0.00000 0.00001 3.13946 D94 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00117 0.00000 0.00000 0.00000 0.00001 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D99 3.13905 0.00000 0.00001 -0.00000 0.00001 3.13906 D100 -0.00166 0.00000 0.00001 -0.00000 0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00001 -0.00000 0.00001 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000469 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-6.997950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662834 5.297858 7.303293 2 9 0 -1.115629 7.886350 3.839787 3 9 0 3.871899 9.625130 3.880136 4 8 0 3.127783 5.625982 4.908673 5 1 0 3.270910 5.387742 3.971061 6 7 0 5.252034 7.466617 0.949500 7 7 0 4.356780 6.059007 2.460679 8 7 0 4.951649 7.099777 3.082317 9 7 0 2.052671 7.546143 8.478884 10 7 0 -0.381749 9.414899 15.449833 11 6 0 4.559818 6.325061 1.182960 12 6 0 5.477031 7.928117 2.168071 13 6 0 4.940468 7.187590 4.534582 14 6 0 3.542863 6.931892 5.064732 15 6 0 2.414141 8.001717 4.925906 16 6 0 1.062400 7.494049 4.595285 17 6 0 0.109811 8.335893 4.151047 18 6 0 0.327153 9.769134 4.247078 19 6 0 1.611785 10.168316 4.193255 20 6 0 2.643317 9.340761 4.360046 21 6 0 3.073865 7.582660 6.296119 22 6 0 2.299734 6.919815 7.366343 23 6 0 1.022775 5.519436 8.877779 24 6 0 1.327058 6.766042 9.352731 25 6 0 0.954269 7.320379 10.668131 26 6 0 0.241119 6.558317 11.603449 27 6 0 -0.105421 7.092064 12.834253 28 6 0 0.262373 8.406714 13.145987 29 6 0 0.975597 9.178409 12.222402 30 6 0 1.316601 8.633871 10.993353 31 6 0 -0.094517 8.965108 14.422084 32 1 0 4.195707 5.673684 0.401742 33 1 0 5.998609 8.836145 2.433867 34 1 0 0.841137 6.442090 4.726846 35 1 0 -0.509929 10.399795 4.541410 36 1 0 3.695259 8.382461 6.686671 37 1 0 0.469799 4.725193 9.357373 38 1 0 -0.047484 5.538284 11.374998 39 1 0 -0.657094 6.498830 13.554635 40 1 0 1.257363 10.195634 12.470209 41 1 0 1.868380 9.222190 10.270140 42 1 0 5.320276 8.165750 4.818354 43 1 0 5.591554 6.411095 4.944999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139653 0.000000 3 F 5.943337 5.282085 0.000000 4 O 2.826296 4.925275 4.195805 0.000000 5 H 3.701049 5.049951 4.280761 0.977937 0.000000 6 N 7.612921 7.005503 3.892632 4.855454 4.168501 7 N 5.593533 5.931980 3.868747 2.773197 1.977615 8 N 5.646225 6.164765 2.860032 2.972227 2.558478 9 N 2.566861 5.628063 5.364724 4.193959 5.144246 10 N 9.353954 11.733210 12.328650 11.738346 12.701265 11 C 6.848805 6.458100 4.317227 4.052206 3.211441 12 C 6.916421 6.801438 2.896113 4.281319 3.817230 13 C 4.688256 6.135741 2.740755 2.421651 2.518816 14 C 3.348990 4.910502 2.960585 1.379147 1.911668 15 C 3.677947 3.694894 2.419537 2.480666 2.911812 16 C 3.537949 2.338480 3.598087 2.802444 3.115077 17 C 4.645233 1.341893 3.986079 4.126230 4.326262 18 C 5.578244 2.406736 3.566596 5.044497 5.285687 19 C 5.778953 3.573667 2.345466 4.841784 5.065171 20 C 5.095991 4.063947 1.349293 3.786197 4.021386 21 C 2.868054 4.865970 3.262746 2.399271 3.203496 22 C 1.743664 5.003549 4.684450 2.898243 3.849464 23 C 1.713995 5.962921 7.067579 4.494020 5.398828 24 C 2.543326 6.133056 6.678315 4.928691 5.885631 25 C 3.989335 7.157590 7.739594 6.384865 7.345248 26 C 4.701210 7.992427 9.068488 7.349973 8.294772 27 C 6.077617 9.085805 10.119867 8.684344 9.636416 28 C 6.764862 9.422051 10.018444 9.154037 10.116559 29 C 6.303063 8.735610 8.842032 8.410843 9.366016 30 C 4.986522 7.592631 7.622992 7.025034 7.979303 31 C 8.198426 10.686038 11.282764 10.584799 11.547621 32 H 7.361257 6.702711 5.274277 4.631972 3.698249 33 H 7.418203 7.313762 2.690184 4.967037 4.657766 34 H 2.936415 2.588763 4.475955 2.434716 2.754389 35 H 6.195051 2.678909 4.498644 6.013079 6.304024 36 H 3.745097 5.612087 3.074421 3.328886 4.064843 37 H 2.443465 6.553644 8.098382 5.259965 6.107173 38 H 4.422869 7.964531 9.393446 7.204399 8.114967 39 H 6.775225 9.824141 11.130204 9.478386 10.416747 40 H 7.130894 9.243813 8.997257 9.030893 9.970242 41 H 4.923903 7.213753 6.708845 6.577548 7.506563 42 H 5.270352 6.515868 2.260053 3.356427 3.554593 43 H 4.715474 6.955874 3.797521 2.586096 2.716835 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181312 6.613568 6.142170 0.000000 10 N 15.677850 14.227923 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810719 15.411354 12 C 1.322316 2.198671 1.340903 7.190168 14.592499 13 C 3.609396 2.432173 1.454960 4.901576 12.346239 14 C 4.488021 2.864521 2.437792 3.775501 11.376213 15 C 4.914446 3.691249 3.263628 3.600259 10.980306 16 C 5.553876 4.179573 4.191752 4.008203 11.117393 17 C 6.119477 5.106692 5.110143 4.809219 11.360830 18 C 6.358464 5.761438 5.465172 5.082055 11.230750 19 C 5.574275 5.236721 4.669562 5.043489 11.456542 20 C 4.685045 4.160945 3.461647 4.531483 11.495212 21 C 5.774445 4.321804 3.753367 2.410111 9.954339 22 C 7.084556 5.388689 5.041618 1.300413 8.874605 23 C 9.194333 7.251614 7.177807 2.308104 7.767832 24 C 9.301104 7.561713 7.250319 1.377926 6.863754 25 C 10.627510 8.973874 8.577429 2.459728 5.388565 26 C 11.808510 10.038836 9.751511 3.744387 4.831427 27 C 13.041855 11.339731 10.985184 4.881884 3.509013 28 C 13.211162 11.681255 11.179215 5.072239 2.595965 29 C 12.177704 10.791400 10.181888 4.223542 3.509220 30 C 10.850304 9.416961 8.840334 2.836813 4.832661 31 C 14.571946 13.089488 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563815 16.167710 33 H 2.153213 3.226270 2.128753 7.333264 14.507215 34 H 5.896949 4.200240 4.475862 4.094452 11.194441 35 H 7.396321 6.845198 6.545831 5.496721 10.953545 36 H 6.014769 4.867757 4.026805 2.570904 9.720130 37 H 10.053731 8.028205 8.068578 3.351863 7.735408 38 H 11.853031 9.956594 9.808065 4.102392 5.634196 39 H 13.955064 12.182292 11.894897 5.848328 3.488703 40 H 12.495266 11.265379 10.552943 4.856233 3.489182 41 H 10.070029 8.785531 8.104072 2.460020 5.650614 42 H 3.932109 3.305348 2.070268 4.945769 12.128553 43 H 4.146494 2.796512 2.086467 5.128388 12.452097 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058398 3.622722 1.516490 0.000000 15 C 4.628688 4.122180 2.682959 1.561350 0.000000 16 C 5.024184 5.056556 3.890632 2.586329 1.481297 17 C 5.714503 5.736334 4.980055 3.819933 2.453979 18 C 6.258267 5.850886 5.294309 4.365695 2.817816 19 C 5.702928 4.905099 4.481223 3.868200 2.423778 20 C 4.781349 3.851007 3.153333 2.666161 1.471651 21 C 5.471197 4.789084 2.596786 1.469616 1.577444 22 C 6.610290 6.175267 3.881243 2.615899 2.671953 23 C 8.507052 8.406089 6.082304 4.783848 4.869797 24 C 8.797179 8.378069 6.037300 4.829517 4.722862 25 C 10.196034 9.647578 7.316273 6.184644 5.963942 26 C 11.282383 10.877385 8.511684 7.334569 7.169032 27 C 12.573996 12.067734 9.713633 8.584934 8.349708 28 C 12.880812 12.162910 9.875583 8.845530 8.506695 29 C 11.952301 11.086736 8.876156 7.929056 7.529467 30 C 10.587392 9.782274 7.545851 6.557555 6.198236 31 C 14.279604 13.501050 11.237141 10.243268 9.869087 32 H 1.080357 3.137543 4.463961 4.873681 5.390898 33 H 3.152845 1.080373 2.872350 4.071648 4.444653 34 H 5.138230 5.499738 4.171001 2.766477 2.224051 35 H 7.320176 6.898233 6.326541 5.359602 3.801157 36 H 5.938955 4.878411 2.758577 2.181298 2.210548 37 H 9.279485 9.328299 7.022079 5.721889 5.844140 38 H 11.212665 10.999958 8.625031 7.392712 7.329317 39 H 13.427758 13.012463 10.638066 9.481858 9.281493 40 H 12.381015 11.361395 9.251366 8.409317 7.941531 41 H 9.910299 8.963287 6.817180 5.928375 5.508924 42 H 4.145181 2.665529 1.087004 2.177683 2.912747 43 H 3.901899 3.166355 1.093298 2.117239 3.553365 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759557 2.369701 1.346300 0.000000 20 C 2.442332 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735547 4.064931 3.639413 2.650409 22 C 3.088608 4.139948 4.662565 4.592877 3.875158 23 C 4.715975 5.577449 6.323545 6.625993 6.135030 24 C 4.820096 5.568091 6.007168 6.186819 5.769629 25 C 6.076291 6.649569 6.900696 7.104019 6.835698 26 C 7.117897 7.662592 8.027014 8.355943 8.122773 27 C 8.331026 8.774481 9.005188 9.331611 9.188274 28 C 8.636406 8.996513 9.002832 9.223641 9.150634 29 C 7.811371 8.161262 8.023418 8.114915 8.038924 30 C 6.503774 6.954300 6.912312 6.977319 6.801517 31 C 10.003422 10.292321 10.215430 10.439737 10.434628 32 H 5.542305 6.151357 6.820926 6.422923 5.614761 33 H 5.553297 6.154421 6.026908 4.910637 3.901639 34 H 1.082997 2.110183 3.400526 3.842314 3.432884 35 H 3.304312 2.190012 1.088609 2.162513 3.331277 36 H 3.477803 4.391696 4.383904 3.707730 2.727289 37 H 5.540326 6.346067 7.181699 7.589454 7.141493 38 H 7.142924 7.748343 8.297450 8.704469 8.420736 39 H 9.176985 9.611993 9.914345 10.307684 10.173974 40 H 8.327725 8.601394 8.286561 8.284584 8.272027 41 H 5.986656 6.428172 6.241138 6.155446 5.961862 42 H 4.316300 5.255777 5.275270 4.260742 2.959190 43 H 4.669939 5.863848 6.283108 5.524526 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486138 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296538 7.324836 9.051768 9.462695 10.891156 33 H 5.004232 6.456262 8.791103 8.601127 9.774764 34 H 2.957802 3.053305 4.256117 4.662605 6.006918 35 H 4.884550 5.290058 6.706056 6.302975 7.011661 36 H 1.085515 2.132786 4.487765 3.915234 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736114 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730823 4.045258 2.677187 2.147297 42 H 2.751389 4.143461 6.476914 6.202059 7.348235 43 H 3.088178 4.117983 6.093895 6.143290 7.421958 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231736 13.614564 12.742849 11.368122 33 H 11.064286 12.184787 12.158879 11.007416 9.758428 34 H 6.903710 8.188315 8.664679 7.980532 6.655756 35 H 8.074244 8.937335 8.866091 7.918094 6.934138 36 H 6.279593 7.341870 7.314920 6.218875 4.926330 37 H 2.908178 4.245192 5.286797 5.319337 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626656 9.738871 9.746277 8.644167 7.374223 43 H 8.543055 9.754977 9.981927 9.051280 7.732952 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061745 5.527215 6.130968 0.000000 35 H 9.992928 7.849585 7.017678 4.186071 0.000000 36 H 8.633568 6.862088 4.857735 3.968875 5.133749 37 H 6.629225 9.746043 9.767425 4.952515 7.506961 38 H 4.585856 11.765855 11.286051 6.767898 8.399170 39 H 2.674226 14.043829 13.169392 8.954204 9.822291 40 H 2.674246 13.218540 11.182835 8.615220 8.125938 41 H 4.599750 10.742143 8.866510 6.285881 6.313593 42 H 11.053985 5.194373 2.568141 4.800215 6.249715 43 H 11.343259 4.809714 3.514590 4.755525 7.300733 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639116 2.235958 0.000000 39 H 8.346254 4.693898 2.458677 0.000000 40 H 6.533012 6.343164 4.959136 4.302033 0.000000 41 H 4.109000 4.797099 4.296791 4.958086 2.482184 42 H 2.485609 7.481126 8.871639 10.715884 8.898234 43 H 3.242783 6.967330 8.596827 10.638568 9.472948 41 42 43 41 H 0.000000 42 H 6.538625 0.000000 43 H 7.079647 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637325 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665956956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000080 -0.000065 0.000042 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000513 -0.000000095 -0.000001045 2 9 0.000000225 0.000002121 -0.000000033 3 9 0.000000633 0.000001143 0.000001024 4 8 -0.000000248 0.000000728 -0.000000822 5 1 -0.000000245 0.000001225 -0.000000977 6 7 0.000000364 0.000002301 0.000000205 7 7 -0.000000024 0.000001633 -0.000000623 8 7 0.000000214 0.000001331 -0.000000074 9 7 -0.000000056 -0.000000714 -0.000000078 10 7 -0.000000207 -0.000003542 0.000000713 11 6 0.000000160 0.000002259 -0.000000421 12 6 0.000000297 0.000001646 0.000000207 13 6 0.000000145 0.000000528 -0.000000026 14 6 -0.000000062 0.000000720 -0.000000193 15 6 0.000000111 0.000000769 0.000000154 16 6 0.000000142 0.000001350 -0.000000168 17 6 0.000000394 0.000001484 0.000000234 18 6 0.000000530 0.000001757 0.000000967 19 6 0.000000731 0.000001462 0.000001256 20 6 0.000000426 0.000000974 0.000000852 21 6 0.000000020 0.000000138 0.000000066 22 6 -0.000000104 -0.000000187 -0.000000295 23 6 -0.000000547 -0.000000717 -0.000001086 24 6 -0.000000321 -0.000001019 -0.000000379 25 6 -0.000000299 -0.000001595 -0.000000261 26 6 -0.000000470 -0.000001852 -0.000000593 27 6 -0.000000489 -0.000002478 -0.000000414 28 6 -0.000000222 -0.000002531 0.000000272 29 6 -0.000000007 -0.000002276 0.000000612 30 6 -0.000000047 -0.000001721 0.000000478 31 6 -0.000000222 -0.000003170 0.000000512 32 1 0.000000061 0.000002690 -0.000000753 33 1 0.000000521 0.000001359 0.000000844 34 1 -0.000000048 0.000001327 -0.000000625 35 1 0.000000651 0.000001614 0.000001175 36 1 0.000000173 -0.000000206 0.000000467 37 1 -0.000000709 -0.000000865 -0.000001455 38 1 -0.000000667 -0.000001719 -0.000001104 39 1 -0.000000612 -0.000002622 -0.000000690 40 1 0.000000120 -0.000002446 0.000001163 41 1 0.000000074 -0.000001528 0.000000763 42 1 0.000000240 0.000000412 0.000000487 43 1 -0.000000117 0.000000314 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000040 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -9.09D-12 DEPred=-7.00D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.46893454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56174 0.43826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94779 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 0.00000 2.12856 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00001 -0.00000 -0.00001 3.13787 D5 -0.89812 -0.00000 -0.00000 0.00001 0.00000 -0.89811 D6 1.64377 0.00000 -0.00000 0.00001 0.00001 1.64378 D7 2.86325 -0.00000 -0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00001 -2.98106 D22 1.22520 -0.00000 0.00000 -0.00001 -0.00001 1.22520 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00001 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00001 0.15228 D25 -1.92464 -0.00000 -0.00000 -0.00000 -0.00001 -1.92465 D26 -0.00643 -0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D29 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13969 D30 1.20838 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29079 -0.00000 0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59488 -0.00000 0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96568 0.00000 0.00000 -0.00001 -0.00001 -2.96569 D34 0.81833 -0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48576 0.00000 0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86349 -0.00000 0.00000 -0.00001 -0.00001 -0.86350 D37 2.92053 -0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 0.00000 0.00001 0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66976 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86866 -0.00000 -0.00000 -0.00002 -0.00002 -2.86868 D48 0.28798 -0.00000 -0.00000 -0.00002 -0.00002 0.28797 D49 -0.27981 -0.00000 0.00000 -0.00001 -0.00001 -0.27982 D50 2.87683 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30131 -0.00000 -0.00000 -0.00002 -0.00002 2.30128 D52 -0.82523 -0.00000 -0.00000 -0.00002 -0.00002 -0.82525 D53 0.05975 0.00000 0.00000 0.00003 0.00003 0.05977 D54 3.06509 0.00000 0.00000 0.00002 0.00003 3.06512 D55 -2.48638 -0.00000 -0.00000 0.00002 0.00002 -2.48636 D56 0.51897 0.00000 -0.00000 0.00001 0.00001 0.51898 D57 1.22666 0.00000 -0.00000 0.00003 0.00003 1.22669 D58 -2.05118 0.00000 0.00000 0.00003 0.00003 -2.05116 D59 -0.20719 0.00000 -0.00000 0.00001 0.00001 -0.20718 D60 -2.55909 0.00000 0.00000 0.00001 0.00001 -2.55908 D61 2.32201 -0.00000 -0.00000 -0.00000 -0.00001 2.32200 D62 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 -0.00000 0.00001 0.00001 3.13371 D64 -0.21029 0.00000 -0.00000 0.00001 0.00001 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 -0.00000 0.00000 0.00000 -2.83434 D68 0.50653 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11254 0.00000 0.00001 0.00001 0.00002 -0.11252 D76 3.01608 0.00000 0.00001 0.00002 0.00002 3.01610 D77 1.20739 0.00000 0.00001 0.00001 0.00001 1.20740 D78 -1.94718 0.00000 0.00001 0.00001 0.00002 -1.94716 D79 -2.72966 0.00000 0.00001 0.00001 0.00001 -2.72964 D80 0.39896 0.00000 0.00000 0.00001 0.00002 0.39898 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 -3.13710 D83 -3.13994 0.00000 0.00001 -0.00000 0.00001 -3.13993 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11806 0.00000 0.00006 -0.00001 0.00005 -3.11801 D86 0.02453 0.00000 0.00006 -0.00000 0.00005 0.02459 D87 0.02612 0.00000 0.00006 -0.00000 0.00006 0.02618 D88 -3.11448 0.00000 0.00006 0.00000 0.00006 -3.11442 D89 -3.13902 0.00000 0.00000 0.00000 0.00001 -3.13901 D90 0.00427 0.00000 0.00001 0.00000 0.00001 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00001 -0.00000 0.00001 -3.13831 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00001 0.00000 -0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000050 0.000004 NO Predicted change in Energy=-3.403879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297845 7.303293 2 9 0 -1.115640 7.886414 3.839879 3 9 0 3.871908 9.625121 3.880115 4 8 0 3.127778 5.625976 4.908659 5 1 0 3.270900 5.387740 3.971044 6 7 0 5.252020 7.466600 0.949479 7 7 0 4.356778 6.058988 2.460663 8 7 0 4.951647 7.099760 3.082298 9 7 0 2.052691 7.546131 8.478882 10 7 0 -0.381819 9.414920 15.449791 11 6 0 4.559808 6.325042 1.182943 12 6 0 5.477021 7.928102 2.168048 13 6 0 4.940474 7.187574 4.534563 14 6 0 3.542871 6.931882 5.064722 15 6 0 2.414159 8.001718 4.925915 16 6 0 1.062405 7.494070 4.595313 17 6 0 0.109814 8.335934 4.151117 18 6 0 0.327176 9.769172 4.247172 19 6 0 1.611812 10.168335 4.193321 20 6 0 2.643339 9.340765 4.360065 21 6 0 3.073891 7.582645 6.296119 22 6 0 2.299758 6.919801 7.366343 23 6 0 1.022792 5.519426 8.877776 24 6 0 1.327074 6.766033 9.352727 25 6 0 0.954272 7.320374 10.668122 26 6 0 0.241169 6.558294 11.603460 27 6 0 -0.105389 7.092047 12.834256 28 6 0 0.262340 8.406722 13.145962 29 6 0 0.975519 9.178435 12.222357 30 6 0 1.316541 8.633890 10.993315 31 6 0 -0.094571 8.965123 14.422049 32 1 0 4.195696 5.673664 0.401727 33 1 0 5.998599 8.836131 2.433841 34 1 0 0.841134 6.442111 4.726858 35 1 0 -0.509888 10.399837 4.541542 36 1 0 3.695296 8.382436 6.686673 37 1 0 0.469807 4.725187 9.357367 38 1 0 -0.047379 5.538240 11.375032 39 1 0 -0.657026 6.498799 13.554653 40 1 0 1.257235 10.195679 12.470142 41 1 0 1.868285 9.222224 10.270087 42 1 0 5.320287 8.165732 4.818333 43 1 0 5.591560 6.411077 4.944976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139646 0.000000 3 F 5.943348 5.282079 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701049 5.049981 4.280757 0.977937 0.000000 6 N 7.612920 7.005551 3.892628 4.855451 4.168496 7 N 5.593534 5.932038 3.868753 2.773197 1.977614 8 N 5.646224 6.164797 2.860035 2.972226 2.558475 9 N 2.566861 5.628006 5.364737 4.193960 5.144248 10 N 9.353953 11.733068 12.328657 11.738349 12.701266 11 C 6.848806 6.458166 4.317229 4.052204 3.211437 12 C 6.916419 6.801466 2.896108 4.281317 3.817225 13 C 4.688254 6.135754 2.740761 2.421652 2.518816 14 C 3.348990 4.910508 2.960590 1.379148 1.911668 15 C 3.677950 3.694895 2.419539 2.480665 2.911815 16 C 3.537952 2.338481 3.598082 2.802450 3.115091 17 C 4.645228 1.341892 3.986075 4.126239 4.326285 18 C 5.578233 2.406737 3.566595 5.044502 5.285707 19 C 5.778945 3.573665 2.345466 4.841785 5.065182 20 C 5.095993 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262762 2.399271 3.203497 22 C 1.743664 5.003522 4.684463 2.898243 3.849465 23 C 1.713995 5.962879 7.067589 4.494020 5.398828 24 C 2.543326 6.132992 6.678327 4.928692 5.885632 25 C 3.989334 7.157502 7.739605 6.384867 7.345249 26 C 4.701209 7.992373 9.068504 7.349973 8.294772 27 C 6.077615 9.085727 10.119881 8.684344 9.636416 28 C 6.764861 9.421927 10.018452 9.154040 10.116560 29 C 6.303063 8.735456 8.842035 8.410847 9.366018 30 C 4.986522 7.592488 7.622995 7.025039 7.979305 31 C 8.198425 10.685903 11.282771 10.584802 11.547622 32 H 7.361259 6.702794 5.274281 4.631971 3.698246 33 H 7.418200 7.313774 2.690172 4.967034 4.657761 34 H 2.936424 2.588766 4.475949 2.434721 2.754399 35 H 6.195031 2.678910 4.498645 6.013080 6.304042 36 H 3.745095 5.612074 3.074447 3.328886 4.064844 37 H 2.443465 6.553600 8.098391 5.259965 6.107173 38 H 4.422867 7.964523 9.393465 7.204395 8.114965 39 H 6.775223 9.824085 11.130221 9.478385 10.416747 40 H 7.130893 9.243629 8.997255 9.030899 9.970245 41 H 4.923903 7.213582 6.708843 6.577555 7.506566 42 H 5.270352 6.515868 2.260060 3.356429 3.554593 43 H 4.715470 6.955889 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677855 14.227931 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592510 13 C 3.609396 2.432173 1.454960 4.901582 12.346258 14 C 4.488022 2.864527 2.437794 3.775503 11.376218 15 C 4.914453 3.691264 3.263632 3.600249 10.980283 16 C 5.553894 4.179603 4.191766 4.008177 11.117335 17 C 6.119518 5.106742 5.110171 4.809169 11.360720 18 C 6.358513 5.761490 5.465201 5.081996 11.230621 19 C 5.574316 5.236762 4.669585 5.043447 11.456453 20 C 4.685062 4.160969 3.461658 4.531470 11.495177 21 C 5.774450 4.321811 3.753370 2.410111 9.954340 22 C 7.084559 5.388694 5.041621 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767830 24 C 9.301106 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577435 2.459728 5.388565 26 C 11.808512 10.038839 9.751512 3.744386 4.831427 27 C 13.041857 11.339735 10.985188 4.881884 3.509013 28 C 13.211166 11.681262 11.179225 5.072239 2.595965 29 C 12.177709 10.791409 10.181903 4.223543 3.509220 30 C 10.850309 9.416970 8.840348 2.836814 4.832661 31 C 14.571951 13.089495 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167711 33 H 2.153213 3.226270 2.128753 7.333267 14.507228 34 H 5.896956 4.200259 4.475868 4.094437 11.194396 35 H 7.396376 6.845251 6.545859 5.496644 10.953373 36 H 6.014777 4.867764 4.026809 2.570908 9.720141 37 H 10.053730 8.028206 8.068579 3.351863 7.735406 38 H 11.853032 9.956593 9.808060 4.102391 5.634196 39 H 13.955067 12.182294 11.894898 5.848327 3.488703 40 H 12.495273 11.265391 10.552962 4.856234 3.489183 41 H 10.070035 8.785543 8.104090 2.460022 5.650614 42 H 3.932109 3.305349 2.070268 4.945776 12.128577 43 H 4.146494 2.796509 2.086466 5.128394 12.452127 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122181 2.682956 1.561347 0.000000 16 C 5.024214 5.056564 3.890636 2.586331 1.481298 17 C 5.714559 5.736358 4.980063 3.819936 2.453979 18 C 6.258330 5.850914 5.294313 4.365695 2.817815 19 C 5.702978 4.905122 4.481224 3.868198 2.423775 20 C 4.781375 3.851015 3.153333 2.666161 1.471651 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082307 4.783849 4.869793 24 C 8.797182 8.378072 6.037306 4.829519 4.722853 25 C 10.196037 9.647582 7.316282 6.184647 5.963928 26 C 11.282386 10.877386 8.511684 7.334569 7.169029 27 C 12.573999 12.067738 9.713638 8.584935 8.349700 28 C 12.880816 12.162918 9.875599 8.845534 8.506675 29 C 11.952306 11.086748 8.876180 7.929062 7.529436 30 C 10.587396 9.782284 7.545874 6.557560 6.198206 31 C 14.279608 13.501059 11.237159 10.243272 9.869065 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872351 4.071645 4.444647 34 H 5.138246 5.499739 4.171005 2.766480 2.224051 35 H 7.320243 6.898263 6.326542 5.359597 3.801154 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279485 9.328299 7.022083 5.721890 5.844136 38 H 11.212667 10.999954 8.625022 7.392709 7.329325 39 H 13.427761 13.012464 10.638066 9.481858 9.281491 40 H 12.381020 11.361410 9.251398 8.409325 7.941492 41 H 9.910305 8.963301 6.817212 5.928383 5.508883 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064915 3.639400 2.650409 22 C 3.088597 4.139923 4.662534 4.592854 3.875154 23 C 4.715960 5.577415 6.323506 6.625966 6.135024 24 C 4.820070 5.568039 6.007107 6.186777 5.769617 25 C 6.076254 6.649498 6.900613 7.103962 6.835679 26 C 7.117881 7.662551 8.026962 8.355910 8.122767 27 C 8.330999 8.774421 9.005117 9.331564 9.188262 28 C 8.636355 8.996416 9.002718 9.223564 9.150605 29 C 7.811301 8.161137 8.023272 8.114813 8.038880 30 C 6.503707 6.954182 6.912175 6.977222 6.801476 31 C 10.003366 10.292216 10.215307 10.439653 10.434595 32 H 5.542342 6.151425 6.821002 6.422983 5.614792 33 H 5.553296 6.154430 6.026920 4.910645 3.901636 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391683 4.383883 3.707714 2.727290 37 H 5.540311 6.346033 7.181659 7.589427 7.141486 38 H 7.142932 7.748339 8.297438 8.704463 8.420744 39 H 9.176970 9.611951 9.914293 10.307651 10.173968 40 H 8.327639 8.601244 8.286384 8.284457 8.271971 41 H 5.986570 6.428026 6.240968 6.155322 5.961805 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208855 4.267804 2.792600 29 C 6.486139 5.516874 4.957499 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891159 33 H 5.004231 6.456261 8.791103 8.601130 9.774769 34 H 2.957804 3.053302 4.256109 4.662588 6.006893 35 H 4.884526 5.290016 6.706001 6.302894 7.011551 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202067 7.348247 43 H 3.088173 4.117982 6.093898 6.143297 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912165 13.231739 13.614566 12.742850 11.368123 33 H 11.064287 12.184791 12.158889 11.007431 9.758441 34 H 6.903703 8.188298 8.664641 7.980478 6.655704 35 H 8.074171 8.937237 8.865940 7.917902 6.933960 36 H 6.279593 7.341872 7.314929 6.218890 4.926345 37 H 2.908177 4.245190 5.286794 5.319335 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626659 9.738880 9.746297 8.644197 7.374250 43 H 8.543054 9.754983 9.981951 9.051318 7.732987 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061703 5.527238 6.130963 0.000000 35 H 9.992764 7.849669 7.017690 4.186072 0.000000 36 H 8.633578 6.862098 4.857738 3.968876 5.133719 37 H 6.629223 9.746042 9.767425 4.952507 7.506906 38 H 4.585856 11.765859 11.286046 6.767914 8.399145 39 H 2.674227 14.043832 13.169393 8.954198 9.822216 40 H 2.674246 13.218540 11.182854 8.615153 8.125706 41 H 4.599750 10.742144 8.866527 6.285814 6.313376 42 H 11.054007 5.194374 2.568140 4.800213 6.249702 43 H 11.343287 4.809711 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639110 2.235958 0.000000 39 H 8.346254 4.693897 2.458677 0.000000 40 H 6.533032 6.343161 4.959136 4.302033 0.000000 41 H 4.109023 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481132 8.871632 10.715887 8.898272 43 H 3.242774 6.967335 8.596807 10.638565 9.472999 41 42 43 41 H 0.000000 42 H 6.538663 0.000000 43 H 7.079698 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674418234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000027 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3285 2680. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000427 -0.000000128 -0.000001169 2 9 0.000000271 0.000002066 -0.000000096 3 9 0.000000583 0.000001121 0.000001019 4 8 -0.000000206 0.000000690 -0.000001004 5 1 -0.000000235 0.000001165 -0.000000904 6 7 0.000000401 0.000002282 0.000000097 7 7 0.000000005 0.000001701 -0.000000577 8 7 0.000000109 0.000001314 -0.000000023 9 7 -0.000000123 -0.000000734 0.000000019 10 7 -0.000000182 -0.000003562 0.000000702 11 6 0.000000077 0.000002184 -0.000000412 12 6 0.000000386 0.000001599 0.000000439 13 6 0.000000077 0.000000621 -0.000000054 14 6 0.000000002 0.000000622 -0.000000224 15 6 0.000000183 0.000000818 0.000000218 16 6 0.000000124 0.000001323 -0.000000111 17 6 0.000000252 0.000001750 0.000000284 18 6 0.000000552 0.000001514 0.000000927 19 6 0.000000602 0.000001521 0.000001081 20 6 0.000000569 0.000001146 0.000000969 21 6 0.000000128 0.000000123 0.000000057 22 6 -0.000000247 -0.000000276 -0.000000330 23 6 -0.000000474 -0.000000697 -0.000001022 24 6 -0.000000341 -0.000000980 -0.000000480 25 6 -0.000000277 -0.000001518 -0.000000158 26 6 -0.000000502 -0.000001868 -0.000000670 27 6 -0.000000477 -0.000002292 -0.000000313 28 6 -0.000000244 -0.000002659 0.000000225 29 6 -0.000000039 -0.000002277 0.000000728 30 6 -0.000000057 -0.000001846 0.000000415 31 6 -0.000000232 -0.000003136 0.000000538 32 1 0.000000029 0.000002710 -0.000000801 33 1 0.000000504 0.000001400 0.000000834 34 1 -0.000000087 0.000001296 -0.000000640 35 1 0.000000709 0.000001609 0.000001154 36 1 0.000000169 -0.000000146 0.000000492 37 1 -0.000000681 -0.000000826 -0.000001482 38 1 -0.000000668 -0.000001674 -0.000001110 39 1 -0.000000633 -0.000002602 -0.000000694 40 1 0.000000153 -0.000002481 0.000001191 41 1 0.000000113 -0.000001539 0.000000746 42 1 0.000000253 0.000000398 0.000000480 43 1 -0.000000118 0.000000268 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000030 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= -4.46D-11 DEPred=-3.40D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.35388006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53530 0.46470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 0.00000 -0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 0.00000 -0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15228 0.00000 0.00000 -0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00001 -0.00000 0.00000 2.92052 D38 1.61642 0.00000 0.00001 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00000 0.00000 0.07448 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00001 -0.00001 0.00000 -2.86868 D48 0.28797 -0.00000 0.00001 -0.00001 0.00000 0.28797 D49 -0.27982 0.00000 0.00001 -0.00001 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00001 -0.00001 0.00000 2.30128 D52 -0.82525 0.00000 0.00001 -0.00001 0.00000 -0.82525 D53 0.05977 0.00000 -0.00001 0.00001 -0.00000 0.05977 D54 3.06512 -0.00000 -0.00001 0.00001 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00001 0.00001 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00001 0.00001 -0.00000 0.51898 D57 1.22669 0.00000 -0.00001 0.00001 -0.00000 1.22669 D58 -2.05116 -0.00000 -0.00001 0.00001 -0.00000 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83434 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00001 -0.00001 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00001 0.00000 -0.00000 -0.11252 D76 3.01610 -0.00000 -0.00001 0.00001 -0.00001 3.01610 D77 1.20740 -0.00000 -0.00001 0.00000 -0.00000 1.20740 D78 -1.94716 -0.00000 -0.00001 0.00000 -0.00000 -1.94717 D79 -2.72964 -0.00000 -0.00001 0.00000 -0.00000 -2.72965 D80 0.39898 -0.00000 -0.00001 0.00000 -0.00000 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00002 -0.00000 -0.00003 -3.11803 D86 0.02459 -0.00000 -0.00002 -0.00000 -0.00003 0.02456 D87 0.02618 -0.00000 -0.00003 -0.00000 -0.00003 0.02615 D88 -3.11442 -0.00000 -0.00003 -0.00000 -0.00003 -3.11445 D89 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.002326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662853 5.297847 7.303293 2 9 0 -1.115642 7.886393 3.839865 3 9 0 3.871898 9.625124 3.880111 4 8 0 3.127783 5.625978 4.908662 5 1 0 3.270907 5.387740 3.971049 6 7 0 5.252025 7.466603 0.949483 7 7 0 4.356784 6.058991 2.460668 8 7 0 4.951649 7.099766 3.082302 9 7 0 2.052686 7.546135 8.478881 10 7 0 -0.381800 9.414915 15.449801 11 6 0 4.559817 6.325043 1.182948 12 6 0 5.477023 7.928107 2.168052 13 6 0 4.940473 7.187583 4.534566 14 6 0 3.542870 6.931886 5.064723 15 6 0 2.414153 8.001716 4.925911 16 6 0 1.062402 7.494062 4.595307 17 6 0 0.109809 8.335920 4.151106 18 6 0 0.327165 9.769159 4.247157 19 6 0 1.611799 10.168329 4.193309 20 6 0 2.643329 9.340764 4.360059 21 6 0 3.073885 7.582650 6.296118 22 6 0 2.299753 6.919805 7.366342 23 6 0 1.022790 5.519428 8.877777 24 6 0 1.327070 6.766036 9.352727 25 6 0 0.954271 7.320376 10.668123 26 6 0 0.241143 6.558306 11.603450 27 6 0 -0.105410 7.092057 12.834249 28 6 0 0.262349 8.406721 13.145967 29 6 0 0.975552 9.178424 12.222373 30 6 0 1.316568 8.633881 10.993329 31 6 0 -0.094556 8.965120 14.422057 32 1 0 4.195707 5.673663 0.401732 33 1 0 5.998597 8.836139 2.433844 34 1 0 0.841136 6.442102 4.726854 35 1 0 -0.509904 10.399821 4.541522 36 1 0 3.695285 8.382445 6.686671 37 1 0 0.469810 4.725187 9.357369 38 1 0 -0.047430 5.538261 11.375011 39 1 0 -0.657065 6.498816 13.554637 40 1 0 1.257290 10.195660 12.470168 41 1 0 1.868331 9.222208 10.270109 42 1 0 5.320281 8.165743 4.818336 43 1 0 5.591561 6.411089 4.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139644 0.000000 3 F 5.943347 5.282079 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049979 4.280757 0.977937 0.000000 6 N 7.612920 7.005549 3.892627 4.855451 4.168496 7 N 5.593534 5.932034 3.868751 2.773197 1.977614 8 N 5.646225 6.164795 2.860034 2.972226 2.558476 9 N 2.566861 5.628014 5.364738 4.193960 5.144248 10 N 9.353954 11.733095 12.328660 11.738348 12.701266 11 C 6.848806 6.458162 4.317228 4.052204 3.211437 12 C 6.916420 6.801465 2.896108 4.281317 3.817226 13 C 4.688255 6.135753 2.740761 2.421652 2.518816 14 C 3.348991 4.910508 2.960590 1.379148 1.911668 15 C 3.677949 3.694895 2.419539 2.480665 2.911814 16 C 3.537949 2.338481 3.598082 2.802450 3.115090 17 C 4.645225 1.341892 3.986075 4.126239 4.326283 18 C 5.578231 2.406737 3.566595 5.044502 5.285706 19 C 5.778944 3.573665 2.345466 4.841786 5.065182 20 C 5.095992 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865960 3.262762 2.399271 3.203497 22 C 1.743664 5.003524 4.684463 2.898243 3.849465 23 C 1.713995 5.962882 7.067589 4.494020 5.398829 24 C 2.543326 6.133000 6.678328 4.928693 5.885632 25 C 3.989334 7.157514 7.739606 6.384867 7.345249 26 C 4.701209 7.992367 9.068502 7.349974 8.294772 27 C 6.077616 9.085729 10.119880 8.684345 9.636416 28 C 6.764861 9.421949 10.018455 9.154039 10.116560 29 C 6.303063 8.735494 8.842041 8.410846 9.366018 30 C 4.986522 7.592524 7.623001 7.025038 7.979304 31 C 8.198426 10.685928 11.282774 10.584802 11.547622 32 H 7.361258 6.702788 5.274279 4.631971 3.698247 33 H 7.418201 7.313775 2.690174 4.967034 4.657762 34 H 2.936422 2.588766 4.475949 2.434721 2.754398 35 H 6.195029 2.678910 4.498645 6.013081 6.304041 36 H 3.745096 5.612075 3.074446 3.328886 4.064844 37 H 2.443465 6.553604 8.098391 5.259965 6.107173 38 H 4.422868 7.964498 9.393461 7.204397 8.114966 39 H 6.775224 9.824076 11.130219 9.478387 10.416748 40 H 7.130893 9.243681 8.997264 9.030897 9.970244 41 H 4.923903 7.213635 6.708852 6.577553 7.506565 42 H 5.270353 6.515868 2.260060 3.356429 3.554593 43 H 4.715472 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677855 14.227930 13.666039 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901580 12.346252 14 C 4.488022 2.864526 2.437794 3.775503 11.376216 15 C 4.914453 3.691263 3.263632 3.600251 10.980289 16 C 5.553893 4.179601 4.191765 4.008181 11.117348 17 C 6.119517 5.106739 5.110169 4.809175 11.360740 18 C 6.358512 5.761486 5.465199 5.082002 11.230644 19 C 5.574314 5.236759 4.669584 5.043452 11.456469 20 C 4.685062 4.160967 3.461658 4.531473 11.495185 21 C 5.774450 4.321810 3.753370 2.410111 9.954339 22 C 7.084559 5.388693 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767831 24 C 9.301106 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973879 8.577434 2.459728 5.388565 26 C 11.808512 10.038839 9.751513 3.744386 4.831427 27 C 13.041858 11.339734 10.985188 4.881884 3.509013 28 C 13.211166 11.681261 11.179223 5.072239 2.595965 29 C 12.177709 10.791407 10.181898 4.223543 3.509220 30 C 10.850309 9.416968 8.840343 2.836814 4.832661 31 C 14.571951 13.089494 12.551246 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167712 33 H 2.153213 3.226270 2.128752 7.333266 14.507225 34 H 5.896955 4.200257 4.475868 4.094441 11.194408 35 H 7.396374 6.845247 6.545857 5.496652 10.953401 36 H 6.014776 4.867764 4.026809 2.570907 9.720137 37 H 10.053730 8.028206 8.068579 3.351863 7.735407 38 H 11.853032 9.956595 9.808064 4.102391 5.634196 39 H 13.955067 12.182294 11.894899 5.848327 3.488703 40 H 12.495273 11.265388 10.552955 4.856234 3.489182 41 H 10.070035 8.785540 8.104084 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945774 12.128570 43 H 4.146494 2.796510 2.086466 5.128392 12.452117 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628701 4.122181 2.682956 1.561347 0.000000 16 C 5.024212 5.056564 3.890636 2.586331 1.481298 17 C 5.714556 5.736358 4.980063 3.819936 2.453979 18 C 6.258327 5.850914 5.294313 4.365695 2.817815 19 C 5.702975 4.905122 4.481224 3.868198 2.423775 20 C 4.781373 3.851015 3.153333 2.666161 1.471651 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082307 4.783849 4.869794 24 C 8.797182 8.378072 6.037305 4.829519 4.722855 25 C 10.196037 9.647582 7.316280 6.184646 5.963931 26 C 11.282385 10.877387 8.511686 7.334570 7.169027 27 C 12.573999 12.067738 9.713639 8.584935 8.349700 28 C 12.880816 12.162916 9.875594 8.845533 8.506681 29 C 11.952306 11.086745 8.876171 7.929060 7.529447 30 C 10.587397 9.782281 7.545865 6.557558 6.198217 31 C 14.279608 13.501057 11.237154 10.243271 9.869071 32 H 1.080357 3.137543 4.463961 4.873685 5.390915 33 H 3.152845 1.080373 2.872351 4.071646 4.444648 34 H 5.138245 5.499739 4.171004 2.766479 2.224051 35 H 7.320239 6.898263 6.326542 5.359597 3.801154 36 H 5.938963 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328299 7.022082 5.721890 5.844137 38 H 11.212667 10.999957 8.625029 7.392711 7.329318 39 H 13.427760 13.012465 10.638069 9.481859 9.281488 40 H 12.381021 11.361406 9.251385 8.409322 7.941507 41 H 9.910305 8.963297 6.817199 5.928380 5.508899 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639401 2.650409 22 C 3.088598 4.139925 4.662535 4.592856 3.875154 23 C 4.715961 5.577417 6.323508 6.625968 6.135025 24 C 4.820074 5.568045 6.007113 6.186781 5.769618 25 C 6.076261 6.649508 6.900623 7.103970 6.835682 26 C 7.117877 7.662545 8.026957 8.355906 8.122764 27 C 8.330999 8.774422 9.005117 9.331564 9.188261 28 C 8.636366 8.996433 9.002736 9.223577 9.150611 29 C 7.811322 8.161168 8.023306 8.114837 8.038894 30 C 6.503728 6.954212 6.912208 6.977246 6.801489 31 C 10.003379 10.292235 10.215328 10.439667 10.434603 32 H 5.542339 6.151421 6.820997 6.422979 5.614789 33 H 5.553297 6.154432 6.026921 4.910646 3.901637 34 H 1.082997 2.110183 3.400527 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383884 3.707715 2.727290 37 H 5.540312 6.346035 7.181662 7.589430 7.141487 38 H 7.142918 7.748318 8.297417 8.704448 8.420735 39 H 9.176965 9.611943 9.914285 10.307645 10.173964 40 H 8.327667 8.601287 8.286431 8.284492 8.271990 41 H 5.986600 6.428071 6.241017 6.155360 5.961826 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324841 9.051769 9.462699 10.891159 33 H 5.004232 6.456262 8.791103 8.601130 9.774768 34 H 2.957804 3.053303 4.256111 4.662592 6.006899 35 H 4.884527 5.290018 6.706004 6.302901 7.011564 36 H 1.085515 2.132786 4.487766 3.915236 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302165 4.846376 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202066 7.348244 43 H 3.088173 4.117981 6.093898 6.143295 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231739 13.614567 12.742852 11.368125 33 H 11.064288 12.184791 12.158886 11.007426 9.758437 34 H 6.903700 8.188299 8.664651 7.980496 6.655723 35 H 8.074165 8.937238 8.865963 7.917945 6.934000 36 H 6.279594 7.341872 7.314926 6.218884 4.926339 37 H 2.908177 4.245191 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626661 9.738880 9.746291 8.644186 7.374240 43 H 8.543057 9.754984 9.981943 9.051303 7.732972 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061715 5.527235 6.130963 0.000000 35 H 9.992790 7.849663 7.017692 4.186072 0.000000 36 H 8.633574 6.862097 4.857738 3.968876 5.133720 37 H 6.629224 9.746042 9.767426 4.952509 7.506909 38 H 4.585856 11.765857 11.286049 6.767900 8.399121 39 H 2.674226 14.043831 13.169395 8.954194 9.822207 40 H 2.674246 13.218543 11.182847 8.615178 8.125766 41 H 4.599750 10.742146 8.866521 6.285841 6.313436 42 H 11.054001 5.194374 2.568140 4.800213 6.249703 43 H 11.343277 4.809712 3.514593 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639114 2.235958 0.000000 39 H 8.346255 4.693897 2.458677 0.000000 40 H 6.533024 6.343163 4.959136 4.302033 0.000000 41 H 4.109013 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871639 10.715889 8.898257 43 H 3.242774 6.967334 8.596820 10.638570 9.472977 41 42 43 41 H 0.000000 42 H 6.538647 0.000000 43 H 7.079675 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672084510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000015 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1949 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2082 373. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000441 -0.000000085 -0.000001136 2 9 0.000000274 0.000002072 -0.000000051 3 9 0.000000495 0.000001077 0.000001102 4 8 -0.000000262 0.000000797 -0.000000870 5 1 -0.000000226 0.000001165 -0.000000981 6 7 0.000000313 0.000002207 0.000000100 7 7 0.000000024 0.000001730 -0.000000569 8 7 0.000000117 0.000001240 -0.000000040 9 7 -0.000000124 -0.000000701 -0.000000005 10 7 -0.000000233 -0.000003548 0.000000736 11 6 0.000000114 0.000002282 -0.000000465 12 6 0.000000390 0.000001604 0.000000437 13 6 0.000000034 0.000000623 -0.000000003 14 6 0.000000026 0.000000588 -0.000000260 15 6 0.000000303 0.000000961 0.000000251 16 6 0.000000141 0.000001281 -0.000000120 17 6 0.000000221 0.000001775 0.000000189 18 6 0.000000615 0.000001591 0.000000898 19 6 0.000000704 0.000001263 0.000001228 20 6 0.000000496 0.000001246 0.000000778 21 6 0.000000039 0.000000117 0.000000040 22 6 -0.000000157 -0.000000282 -0.000000316 23 6 -0.000000520 -0.000000723 -0.000001051 24 6 -0.000000287 -0.000001032 -0.000000475 25 6 -0.000000263 -0.000001536 -0.000000201 26 6 -0.000000498 -0.000001903 -0.000000531 27 6 -0.000000390 -0.000002200 -0.000000306 28 6 -0.000000280 -0.000002559 0.000000365 29 6 -0.000000182 -0.000002373 0.000000807 30 6 -0.000000089 -0.000001719 0.000000453 31 6 -0.000000103 -0.000003249 0.000000221 32 1 0.000000046 0.000002703 -0.000000788 33 1 0.000000523 0.000001425 0.000000830 34 1 -0.000000099 0.000001232 -0.000000631 35 1 0.000000686 0.000001634 0.000001192 36 1 0.000000160 -0.000000181 0.000000479 37 1 -0.000000693 -0.000000831 -0.000001473 38 1 -0.000000626 -0.000001720 -0.000001102 39 1 -0.000000582 -0.000002633 -0.000000709 40 1 0.000000106 -0.000002473 0.000001137 41 1 0.000000075 -0.000001526 0.000000724 42 1 0.000000242 0.000000387 0.000000462 43 1 -0.000000091 0.000000274 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000058 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.77D-11 DEPred=-1.00D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.96499068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25669 0.74331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 -0.00000 0.00000 0.00000 2.30570 D24 0.15228 0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13969 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82525 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05977 -0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11252 0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01610 0.00000 0.00000 0.00000 0.00001 3.01610 D77 1.20740 0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94717 0.00000 0.00000 0.00000 0.00001 -1.94716 D79 -2.72965 0.00000 0.00000 0.00000 0.00001 -2.72964 D80 0.39897 0.00000 0.00000 0.00000 0.00001 0.39898 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11803 0.00000 0.00002 -0.00000 0.00002 -3.11801 D86 0.02456 0.00000 0.00002 -0.00000 0.00002 0.02458 D87 0.02615 0.00000 0.00002 -0.00000 0.00002 0.02617 D88 -3.11445 0.00000 0.00002 -0.00000 0.00002 -3.11442 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 -0.00000 0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D99 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.427924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662861 5.297843 7.303295 2 9 0 -1.115640 7.886411 3.839879 3 9 0 3.871906 9.625121 3.880113 4 8 0 3.127779 5.625976 4.908659 5 1 0 3.270900 5.387740 3.971044 6 7 0 5.252021 7.466601 0.949479 7 7 0 4.356775 6.058991 2.460663 8 7 0 4.951647 7.099761 3.082298 9 7 0 2.052689 7.546132 8.478881 10 7 0 -0.381819 9.414921 15.449791 11 6 0 4.559806 6.325045 1.182943 12 6 0 5.477023 7.928101 2.168049 13 6 0 4.940473 7.187575 4.534563 14 6 0 3.542870 6.931883 5.064722 15 6 0 2.414158 8.001718 4.925915 16 6 0 1.062404 7.494069 4.595314 17 6 0 0.109813 8.335933 4.151117 18 6 0 0.327175 9.769170 4.247170 19 6 0 1.611811 10.168334 4.193318 20 6 0 2.643338 9.340765 4.360064 21 6 0 3.073891 7.582645 6.296119 22 6 0 2.299758 6.919802 7.366343 23 6 0 1.022797 5.519424 8.877778 24 6 0 1.327074 6.766032 9.352727 25 6 0 0.954272 7.320374 10.668122 26 6 0 0.241164 6.558296 11.603458 27 6 0 -0.105394 7.092050 12.834254 28 6 0 0.262340 8.406723 13.145962 29 6 0 0.975523 9.178433 12.222359 30 6 0 1.316545 8.633889 10.993317 31 6 0 -0.094571 8.965124 14.422049 32 1 0 4.195692 5.673668 0.401727 33 1 0 5.998603 8.836130 2.433842 34 1 0 0.841134 6.442110 4.726860 35 1 0 -0.509890 10.399836 4.541539 36 1 0 3.695295 8.382437 6.686673 37 1 0 0.469816 4.725183 9.357370 38 1 0 -0.047388 5.538244 11.375028 39 1 0 -0.657035 6.498803 13.554650 40 1 0 1.257243 10.195677 12.470145 41 1 0 1.868293 9.222221 10.270090 42 1 0 5.320286 8.165733 4.818333 43 1 0 5.591559 6.411077 4.944976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943349 5.282078 0.000000 4 O 2.826294 4.925288 4.195806 0.000000 5 H 3.701049 5.049980 4.280757 0.977937 0.000000 6 N 7.612920 7.005552 3.892626 4.855451 4.168496 7 N 5.593532 5.932034 3.868749 2.773196 1.977613 8 N 5.646223 6.164797 2.860033 2.972226 2.558475 9 N 2.566861 5.628005 5.364738 4.193960 5.144248 10 N 9.353954 11.733068 12.328658 11.738349 12.701266 11 C 6.848806 6.458163 4.317225 4.052204 3.211437 12 C 6.916419 6.801468 2.896108 4.281317 3.817226 13 C 4.688252 6.135754 2.740761 2.421652 2.518816 14 C 3.348990 4.910508 2.960590 1.379148 1.911668 15 C 3.677951 3.694895 2.419539 2.480665 2.911815 16 C 3.537955 2.338481 3.598082 2.802450 3.115091 17 C 4.645232 1.341892 3.986075 4.126239 4.326284 18 C 5.578237 2.406737 3.566595 5.044502 5.285707 19 C 5.778949 3.573665 2.345466 4.841785 5.065182 20 C 5.095995 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865960 3.262763 2.399271 3.203497 22 C 1.743664 5.003522 4.684464 2.898243 3.849465 23 C 1.713995 5.962883 7.067591 4.494020 5.398828 24 C 2.543326 6.132993 6.678328 4.928693 5.885632 25 C 3.989335 7.157502 7.739607 6.384867 7.345249 26 C 4.701210 7.992370 9.068504 7.349973 8.294772 27 C 6.077616 9.085725 10.119882 8.684345 9.636416 28 C 6.764861 9.421928 10.018454 9.154040 10.116561 29 C 6.303063 8.735459 8.842037 8.410848 9.366018 30 C 4.986522 7.592492 7.622998 7.025039 7.979305 31 C 8.198426 10.685903 11.282773 10.584802 11.547622 32 H 7.361258 6.702788 5.274276 4.631970 3.698246 33 H 7.418201 7.313779 2.690175 4.967034 4.657762 34 H 2.936427 2.588766 4.475949 2.434721 2.754399 35 H 6.195037 2.678911 4.498645 6.013081 6.304042 36 H 3.745095 5.612074 3.074448 3.328887 4.064845 37 H 2.443465 6.553605 8.098392 5.259965 6.107173 38 H 4.422868 7.964517 9.393466 7.204396 8.114966 39 H 6.775224 9.824080 11.130222 9.478386 10.416747 40 H 7.130894 9.243634 8.997258 9.030899 9.970245 41 H 4.923903 7.213589 6.708846 6.577555 7.506566 42 H 5.270350 6.515869 2.260061 3.356429 3.554593 43 H 4.715467 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142174 0.000000 10 N 15.677855 14.227930 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592510 13 C 3.609396 2.432173 1.454960 4.901582 12.346258 14 C 4.488022 2.864525 2.437794 3.775503 11.376218 15 C 4.914453 3.691262 3.263632 3.600248 10.980283 16 C 5.553895 4.179601 4.191766 4.008175 11.117334 17 C 6.119519 5.106739 5.110170 4.809167 11.360720 18 C 6.358513 5.761485 5.465200 5.081996 11.230623 19 C 5.574315 5.236757 4.669584 5.043448 11.456455 20 C 4.685062 4.160966 3.461658 4.531470 11.495178 21 C 5.774450 4.321810 3.753370 2.410111 9.954340 22 C 7.084559 5.388693 5.041620 1.300413 8.874605 23 C 9.194333 7.251615 7.177807 2.308104 7.767831 24 C 9.301106 7.561716 7.250323 1.377926 6.863753 25 C 10.627513 8.973878 8.577435 2.459728 5.388565 26 C 11.808513 10.038838 9.751513 3.744386 4.831427 27 C 13.041858 11.339734 10.985188 4.881884 3.509013 28 C 13.211167 11.681261 11.179225 5.072239 2.595965 29 C 12.177709 10.791408 10.181902 4.223543 3.509220 30 C 10.850309 9.416968 8.840347 2.836814 4.832661 31 C 14.571951 13.089494 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167709 33 H 2.153213 3.226270 2.128753 7.333268 14.507229 34 H 5.896957 4.200257 4.475869 4.094434 11.194395 35 H 7.396375 6.845247 6.545858 5.496644 10.953375 36 H 6.014777 4.867763 4.026809 2.570909 9.720140 37 H 10.053730 8.028204 8.068578 3.351863 7.735406 38 H 11.853032 9.956593 9.808061 4.102391 5.634196 39 H 13.955067 12.182293 11.894898 5.848327 3.488703 40 H 12.495273 11.265390 10.552961 4.856234 3.489182 41 H 10.070035 8.785541 8.104089 2.460022 5.650614 42 H 3.932109 3.305348 2.070268 4.945777 12.128577 43 H 4.146494 2.796510 2.086466 5.128395 12.452127 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628701 4.122183 2.682956 1.561347 0.000000 16 C 5.024213 5.056566 3.890636 2.586331 1.481298 17 C 5.714557 5.736360 4.980063 3.819936 2.453980 18 C 6.258327 5.850916 5.294313 4.365695 2.817815 19 C 5.702974 4.905123 4.481224 3.868198 2.423775 20 C 4.781372 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789087 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082305 4.783849 4.869794 24 C 8.797181 8.378072 6.037306 4.829519 4.722853 25 C 10.196037 9.647583 7.316282 6.184647 5.963928 26 C 11.282385 10.877387 8.511685 7.334569 7.169028 27 C 12.573998 12.067738 9.713639 8.584936 8.349699 28 C 12.880815 12.162918 9.875598 8.845534 8.506675 29 C 11.952305 11.086748 8.876179 7.929062 7.529437 30 C 10.587396 9.782284 7.545873 6.557560 6.198207 31 C 14.279607 13.501060 11.237159 10.243272 9.869065 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071646 4.444650 34 H 5.138246 5.499741 4.171005 2.766479 2.224051 35 H 7.320239 6.898265 6.326542 5.359597 3.801154 36 H 5.938963 4.878416 2.758576 2.181299 2.210549 37 H 9.279484 9.328299 7.022081 5.721889 5.844138 38 H 11.212667 10.999956 8.625023 7.392710 7.329324 39 H 13.427760 13.012465 10.638067 9.481858 9.281490 40 H 12.381019 11.361410 9.251396 8.409324 7.941493 41 H 9.910304 8.963301 6.817210 5.928383 5.508885 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639401 2.650410 22 C 3.088597 4.139923 4.662535 4.592856 3.875155 23 C 4.715962 5.577418 6.323509 6.625970 6.135026 24 C 4.820069 5.568039 6.007109 6.186779 5.769617 25 C 6.076253 6.649498 6.900614 7.103965 6.835679 26 C 7.117879 7.662548 8.026961 8.355910 8.122766 27 C 8.330997 8.774419 9.005116 9.331564 9.188261 28 C 8.636354 8.996416 9.002720 9.223566 9.150605 29 C 7.811302 8.161140 8.023276 8.114817 8.038882 30 C 6.503708 6.954185 6.912180 6.977227 6.801478 31 C 10.003365 10.292216 10.215309 10.439655 10.434596 32 H 5.542339 6.151421 6.820997 6.422977 5.614788 33 H 5.553300 6.154435 6.026924 4.910649 3.901639 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391684 4.383884 3.707716 2.727291 37 H 5.540313 6.346037 7.181664 7.589432 7.141489 38 H 7.142928 7.748334 8.297434 8.704461 8.420742 39 H 9.176967 9.611947 9.914291 10.307650 10.173968 40 H 8.327641 8.601248 8.286390 8.284463 8.271973 41 H 5.986573 6.428032 6.240975 6.155329 5.961808 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296546 7.324841 9.051768 9.462697 10.891157 33 H 5.004232 6.456262 8.791103 8.601131 9.774771 34 H 2.957803 3.053301 4.256110 4.662587 6.006891 35 H 4.884527 5.290017 6.706006 6.302896 7.011553 36 H 1.085515 2.132786 4.487766 3.915237 4.949053 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202067 7.348247 43 H 3.088173 4.117981 6.093896 6.143297 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614565 12.742849 11.368122 33 H 11.064289 12.184792 12.158890 11.007432 9.758442 34 H 6.903700 8.188295 8.664640 7.980478 6.655704 35 H 8.074170 8.937236 8.865942 7.917908 6.933966 36 H 6.279594 7.341873 7.314929 6.218889 4.926344 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626660 9.738881 9.746296 8.644196 7.374249 43 H 8.543055 9.754984 9.981951 9.051317 7.732986 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061702 5.527236 6.130966 0.000000 35 H 9.992766 7.849663 7.017694 4.186072 0.000000 36 H 8.633577 6.862097 4.857739 3.968876 5.133720 37 H 6.629223 9.746042 9.767426 4.952508 7.506912 38 H 4.585856 11.765858 11.286048 6.767909 8.399141 39 H 2.674226 14.043831 13.169395 8.954195 9.822214 40 H 2.674246 13.218539 11.182854 8.615154 8.125715 41 H 4.599750 10.742142 8.866528 6.285816 6.313385 42 H 11.054007 5.194374 2.568140 4.800213 6.249703 43 H 11.343286 4.809712 3.514592 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639111 2.235959 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.533031 6.343162 4.959136 4.302033 0.000000 41 H 4.109021 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871634 10.715888 8.898270 43 H 3.242774 6.967332 8.596810 10.638567 9.472996 41 42 43 41 H 0.000000 42 H 6.538661 0.000000 43 H 7.079695 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673987429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3126 2944. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2456 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000466 -0.000000081 -0.000001112 2 9 0.000000213 0.000002059 -0.000000061 3 9 0.000000651 0.000001144 0.000001068 4 8 -0.000000250 0.000000789 -0.000000855 5 1 -0.000000229 0.000001186 -0.000000981 6 7 0.000000346 0.000002245 0.000000132 7 7 -0.000000006 0.000001675 -0.000000593 8 7 0.000000163 0.000001289 -0.000000073 9 7 -0.000000122 -0.000000713 -0.000000048 10 7 -0.000000195 -0.000003563 0.000000708 11 6 0.000000125 0.000002284 -0.000000446 12 6 0.000000357 0.000001618 0.000000366 13 6 0.000000057 0.000000594 -0.000000003 14 6 -0.000000005 0.000000652 -0.000000216 15 6 0.000000145 0.000000813 0.000000219 16 6 0.000000120 0.000001326 -0.000000125 17 6 0.000000436 0.000001696 0.000000220 18 6 0.000000587 0.000001621 0.000000930 19 6 0.000000617 0.000001379 0.000001212 20 6 0.000000413 0.000001087 0.000000837 21 6 0.000000022 0.000000131 0.000000045 22 6 -0.000000128 -0.000000252 -0.000000279 23 6 -0.000000524 -0.000000728 -0.000001056 24 6 -0.000000284 -0.000000994 -0.000000448 25 6 -0.000000296 -0.000001559 -0.000000206 26 6 -0.000000502 -0.000001862 -0.000000609 27 6 -0.000000474 -0.000002387 -0.000000391 28 6 -0.000000238 -0.000002589 0.000000280 29 6 -0.000000025 -0.000002292 0.000000680 30 6 -0.000000049 -0.000001767 0.000000440 31 6 -0.000000214 -0.000003135 0.000000505 32 1 0.000000062 0.000002697 -0.000000772 33 1 0.000000517 0.000001393 0.000000830 34 1 -0.000000075 0.000001299 -0.000000626 35 1 0.000000693 0.000001625 0.000001166 36 1 0.000000163 -0.000000193 0.000000469 37 1 -0.000000701 -0.000000843 -0.000001460 38 1 -0.000000674 -0.000001698 -0.000001113 39 1 -0.000000632 -0.000002617 -0.000000700 40 1 0.000000149 -0.000002464 0.000001178 41 1 0.000000102 -0.000001540 0.000000759 42 1 0.000000239 0.000000395 0.000000468 43 1 -0.000000090 0.000000281 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.50D-11 DEPred=-2.43D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.90826312D-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: 0.85000 0.15000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94779 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00000 -0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00000 0.15228 D25 -1.92465 0.00000 -0.00000 -0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86868 D48 0.28797 0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00000 0.00000 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 0.00000 -0.00000 -0.11251 D76 3.01610 0.00000 -0.00000 0.00000 0.00000 3.01610 D77 1.20741 -0.00000 -0.00000 -0.00000 -0.00000 1.20741 D78 -1.94716 -0.00000 -0.00000 0.00000 -0.00000 -1.94716 D79 -2.72964 -0.00000 -0.00000 -0.00000 -0.00000 -2.72964 D80 0.39898 -0.00000 -0.00000 0.00000 -0.00000 0.39898 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00000 -0.00000 -0.00000 -3.11802 D86 0.02458 -0.00000 -0.00000 -0.00000 -0.00000 0.02458 D87 0.02617 -0.00000 -0.00000 -0.00000 -0.00000 0.02617 D88 -3.11442 -0.00000 -0.00000 0.00000 -0.00000 -3.11443 D89 -3.13901 0.00000 -0.00000 0.00000 0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.633170D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662862 5.297842 7.303295 2 9 0 -1.115641 7.886411 3.839883 3 9 0 3.871904 9.625122 3.880112 4 8 0 3.127780 5.625976 4.908658 5 1 0 3.270902 5.387739 3.971044 6 7 0 5.252019 7.466601 0.949478 7 7 0 4.356778 6.058989 2.460662 8 7 0 4.951647 7.099762 3.082297 9 7 0 2.052690 7.546132 8.478881 10 7 0 -0.381820 9.414922 15.449789 11 6 0 4.559808 6.325043 1.182943 12 6 0 5.477021 7.928103 2.168047 13 6 0 4.940474 7.187576 4.534562 14 6 0 3.542871 6.931883 5.064721 15 6 0 2.414158 8.001717 4.925914 16 6 0 1.062404 7.494068 4.595314 17 6 0 0.109813 8.335932 4.151120 18 6 0 0.327174 9.769169 4.247175 19 6 0 1.611809 10.168334 4.193323 20 6 0 2.643337 9.340765 4.360065 21 6 0 3.073892 7.582645 6.296119 22 6 0 2.299760 6.919801 7.366343 23 6 0 1.022797 5.519424 8.877778 24 6 0 1.327075 6.766032 9.352727 25 6 0 0.954272 7.320374 10.668121 26 6 0 0.241160 6.558298 11.603456 27 6 0 -0.105398 7.092052 12.834252 28 6 0 0.262340 8.406723 13.145960 29 6 0 0.975527 9.178432 12.222359 30 6 0 1.316549 8.633887 10.993318 31 6 0 -0.094572 8.965125 14.422048 32 1 0 4.195696 5.673665 0.401727 33 1 0 5.998598 8.836133 2.433840 34 1 0 0.841135 6.442109 4.726859 35 1 0 -0.509891 10.399834 4.541547 36 1 0 3.695296 8.382437 6.686672 37 1 0 0.469815 4.725184 9.357370 38 1 0 -0.047396 5.538246 11.375025 39 1 0 -0.657042 6.498806 13.554646 40 1 0 1.257250 10.195674 12.470147 41 1 0 1.868300 9.222218 10.270092 42 1 0 5.320286 8.165735 4.818332 43 1 0 5.591561 6.411079 4.944975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943349 5.282078 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701050 5.049983 4.280757 0.977937 0.000000 6 N 7.612920 7.005554 3.892627 4.855451 4.168495 7 N 5.593534 5.932040 3.868752 2.773197 1.977614 8 N 5.646224 6.164799 2.860034 2.972226 2.558475 9 N 2.566861 5.628002 5.364738 4.193960 5.144248 10 N 9.353953 11.733063 12.328657 11.738349 12.701266 11 C 6.848806 6.458168 4.317227 4.052204 3.211437 12 C 6.916419 6.801469 2.896107 4.281316 3.817225 13 C 4.688253 6.135754 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911668 15 C 3.677951 3.694895 2.419539 2.480665 2.911815 16 C 3.537953 2.338481 3.598082 2.802450 3.115092 17 C 4.645229 1.341892 3.986075 4.126239 4.326286 18 C 5.578234 2.406737 3.566595 5.044503 5.285709 19 C 5.778946 3.573665 2.345466 4.841785 5.065183 20 C 5.095994 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262763 2.399271 3.203497 22 C 1.743664 5.003520 4.684464 2.898243 3.849465 23 C 1.713995 5.962879 7.067591 4.494020 5.398829 24 C 2.543326 6.132989 6.678328 4.928693 5.885632 25 C 3.989335 7.157497 7.739606 6.384867 7.345249 26 C 4.701210 7.992362 9.068504 7.349974 8.294773 27 C 6.077616 9.085717 10.119881 8.684345 9.636417 28 C 6.764861 9.421923 10.018453 9.154040 10.116561 29 C 6.303063 8.735457 8.842037 8.410847 9.366018 30 C 4.986522 7.592490 7.622997 7.025039 7.979305 31 C 8.198425 10.685898 11.282772 10.584803 11.547622 32 H 7.361259 6.702796 5.274279 4.631971 3.698246 33 H 7.418200 7.313777 2.690173 4.967034 4.657761 34 H 2.936427 2.588766 4.475949 2.434722 2.754400 35 H 6.195032 2.678911 4.498645 6.013080 6.304043 36 H 3.745095 5.612073 3.074449 3.328886 4.064845 37 H 2.443465 6.553601 8.098392 5.259965 6.107173 38 H 4.422868 7.964508 9.393465 7.204397 8.114966 39 H 6.775224 9.824071 11.130221 9.478387 10.416748 40 H 7.130893 9.243633 8.997258 9.030899 9.970245 41 H 4.923903 7.213590 6.708846 6.577555 7.506566 42 H 5.270351 6.515869 2.260061 3.356429 3.554593 43 H 4.715468 6.955889 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677854 14.227931 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592509 13 C 3.609396 2.432173 1.454960 4.901582 12.346258 14 C 4.488022 2.864526 2.437794 3.775503 11.376217 15 C 4.914453 3.691264 3.263632 3.600248 10.980282 16 C 5.553895 4.179604 4.191767 4.008175 11.117333 17 C 6.119521 5.106744 5.110172 4.809165 11.360715 18 C 6.358516 5.761491 5.465202 5.081991 11.230615 19 C 5.574317 5.236762 4.669586 5.043444 11.456449 20 C 4.685063 4.160969 3.461659 4.531469 11.495175 21 C 5.774450 4.321811 3.753370 2.410111 9.954339 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767831 24 C 9.301106 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973879 8.577435 2.459728 5.388564 26 C 11.808513 10.038839 9.751513 3.744386 4.831427 27 C 13.041857 11.339735 10.985189 4.881884 3.509013 28 C 13.211166 11.681262 11.179225 5.072239 2.595965 29 C 12.177709 10.791409 10.181902 4.223543 3.509220 30 C 10.850309 9.416969 8.840347 2.836814 4.832661 31 C 14.571950 13.089495 12.551249 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167710 33 H 2.153213 3.226270 2.128753 7.333267 14.507228 34 H 5.896956 4.200259 4.475869 4.094435 11.194395 35 H 7.396379 6.845252 6.545860 5.496638 10.953364 36 H 6.014777 4.867764 4.026809 2.570908 9.720140 37 H 10.053730 8.028206 8.068579 3.351863 7.735406 38 H 11.853032 9.956595 9.808062 4.102391 5.634196 39 H 13.955067 12.182295 11.894899 5.848327 3.488703 40 H 12.495272 11.265390 10.552960 4.856234 3.489182 41 H 10.070035 8.785541 8.104088 2.460022 5.650614 42 H 3.932108 3.305349 2.070268 4.945777 12.128577 43 H 4.146494 2.796510 2.086466 5.128395 12.452127 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122181 2.682956 1.561347 0.000000 16 C 5.024215 5.056565 3.890636 2.586332 1.481298 17 C 5.714561 5.736360 4.980064 3.819936 2.453979 18 C 6.258332 5.850917 5.294314 4.365694 2.817815 19 C 5.702979 4.905124 4.481225 3.868198 2.423775 20 C 4.781375 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037306 4.829519 4.722853 25 C 10.196037 9.647582 7.316282 6.184647 5.963927 26 C 11.282386 10.877387 8.511686 7.334570 7.169027 27 C 12.573999 12.067738 9.713640 8.584936 8.349698 28 C 12.880816 12.162917 9.875599 8.845534 8.506674 29 C 11.952306 11.086747 8.876178 7.929061 7.529437 30 C 10.587396 9.782283 7.545872 6.557560 6.198207 31 C 14.279607 13.501059 11.237159 10.243272 9.869064 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872351 4.071645 4.444647 34 H 5.138246 5.499740 4.171005 2.766480 2.224051 35 H 7.320245 6.898266 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210549 37 H 9.279485 9.328299 7.022082 5.721890 5.844137 38 H 11.212667 10.999956 8.625025 7.392710 7.329322 39 H 13.427761 13.012465 10.638069 9.481859 9.281488 40 H 12.381020 11.361408 9.251395 8.409324 7.941494 41 H 9.910304 8.963300 6.817209 5.928382 5.508886 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088597 4.139922 4.662532 4.592853 3.875154 23 C 4.715960 5.577414 6.323505 6.625966 6.135025 24 C 4.820069 5.568036 6.007104 6.186775 5.769616 25 C 6.076252 6.649494 6.900608 7.103960 6.835678 26 C 7.117876 7.662542 8.026952 8.355903 8.122764 27 C 8.330994 8.774413 9.005107 9.331558 9.188258 28 C 8.636353 8.996412 9.002713 9.223560 9.150603 29 C 7.811302 8.161138 8.023272 8.114813 8.038881 30 C 6.503709 6.954183 6.912176 6.977223 6.801477 31 C 10.003364 10.292211 10.215302 10.439649 10.434594 32 H 5.542343 6.151427 6.821004 6.422984 5.614792 33 H 5.553297 6.154433 6.026922 4.910647 3.901637 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391683 4.383882 3.707713 2.727290 37 H 5.540312 6.346033 7.181659 7.589428 7.141487 38 H 7.142924 7.748326 8.297424 8.704454 8.420739 39 H 9.176964 9.611940 9.914281 10.307642 10.173964 40 H 8.327642 8.601247 8.286387 8.284460 8.271973 41 H 5.986575 6.428033 6.240974 6.155327 5.961808 42 H 4.316298 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296547 7.324842 9.051769 9.462698 10.891158 33 H 5.004231 6.456261 8.791103 8.601130 9.774769 34 H 2.957804 3.053302 4.256110 4.662587 6.006892 35 H 4.884524 5.290013 6.705999 6.302889 7.011544 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202068 7.348247 43 H 3.088173 4.117981 6.093897 6.143298 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912165 13.231739 13.614566 12.742850 11.368123 33 H 11.064288 12.184791 12.158888 11.007429 9.758440 34 H 6.903699 8.188295 8.664640 7.980480 6.655706 35 H 8.074158 8.937224 8.865932 7.917901 6.933960 36 H 6.279594 7.341873 7.314929 6.218889 4.926344 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626661 9.738881 9.746296 8.644195 7.374248 43 H 8.543057 9.754985 9.981951 9.051316 7.732985 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061702 5.527237 6.130963 0.000000 35 H 9.992756 7.849671 7.017693 4.186072 0.000000 36 H 8.633577 6.862098 4.857738 3.968876 5.133716 37 H 6.629223 9.746042 9.767425 4.952508 7.506905 38 H 4.585856 11.765859 11.286047 6.767907 8.399128 39 H 2.674226 14.043832 13.169394 8.954193 9.822200 40 H 2.674246 13.218540 11.182852 8.615156 8.125709 41 H 4.599749 10.742143 8.866525 6.285819 6.313383 42 H 11.054007 5.194374 2.568139 4.800213 6.249702 43 H 11.343287 4.809712 3.514593 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639112 2.235959 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.533029 6.343162 4.959136 4.302033 0.000000 41 H 4.109020 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871636 10.715889 8.898269 43 H 3.242774 6.967334 8.596813 10.638569 9.472994 41 42 43 41 H 0.000000 42 H 6.538659 0.000000 43 H 7.079692 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674525999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2490 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2840 572. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000425 -0.000000071 -0.000001134 2 9 0.000000168 0.000002034 -0.000000107 3 9 0.000000670 0.000001136 0.000001031 4 8 -0.000000225 0.000000784 -0.000000881 5 1 -0.000000232 0.000001176 -0.000000970 6 7 0.000000375 0.000002218 0.000000143 7 7 -0.000000059 0.000001707 -0.000000586 8 7 0.000000164 0.000001305 -0.000000044 9 7 -0.000000095 -0.000000743 -0.000000059 10 7 -0.000000192 -0.000003572 0.000000705 11 6 0.000000120 0.000002274 -0.000000471 12 6 0.000000388 0.000001601 0.000000370 13 6 0.000000052 0.000000604 0.000000008 14 6 -0.000000021 0.000000608 -0.000000204 15 6 0.000000150 0.000000816 0.000000194 16 6 0.000000116 0.000001322 -0.000000102 17 6 0.000000483 0.000001755 0.000000295 18 6 0.000000570 0.000001552 0.000000910 19 6 0.000000526 0.000001495 0.000001122 20 6 0.000000478 0.000001043 0.000000990 21 6 0.000000040 0.000000108 0.000000027 22 6 -0.000000174 -0.000000233 -0.000000306 23 6 -0.000000510 -0.000000740 -0.000001044 24 6 -0.000000316 -0.000000970 -0.000000449 25 6 -0.000000293 -0.000001550 -0.000000188 26 6 -0.000000488 -0.000001872 -0.000000600 27 6 -0.000000444 -0.000002351 -0.000000360 28 6 -0.000000248 -0.000002613 0.000000275 29 6 -0.000000062 -0.000002293 0.000000690 30 6 -0.000000069 -0.000001766 0.000000429 31 6 -0.000000209 -0.000003131 0.000000499 32 1 0.000000037 0.000002710 -0.000000778 33 1 0.000000522 0.000001386 0.000000834 34 1 -0.000000077 0.000001326 -0.000000628 35 1 0.000000708 0.000001615 0.000001137 36 1 0.000000161 -0.000000180 0.000000472 37 1 -0.000000696 -0.000000845 -0.000001456 38 1 -0.000000651 -0.000001703 -0.000001109 39 1 -0.000000608 -0.000002621 -0.000000690 40 1 0.000000129 -0.000002460 0.000001170 41 1 0.000000085 -0.000001533 0.000000743 42 1 0.000000244 0.000000395 0.000000472 43 1 -0.000000089 0.000000279 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001067 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 0.000000034 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 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.73054438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32616 0.67384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94779 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00000 0.00000 -0.82764 D21 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30570 D24 0.15228 0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92464 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 -0.00000 0.00000 -0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87683 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30129 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11251 0.00000 0.00000 -0.00000 -0.00000 -0.11252 D76 3.01610 -0.00000 -0.00000 -0.00000 -0.00000 3.01610 D77 1.20741 0.00000 0.00000 -0.00000 -0.00000 1.20741 D78 -1.94716 -0.00000 0.00000 -0.00000 -0.00000 -1.94716 D79 -2.72964 0.00000 0.00000 -0.00000 -0.00000 -2.72964 D80 0.39898 0.00000 0.00000 -0.00000 -0.00000 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11802 0.00000 0.00000 0.00000 0.00000 -3.11801 D86 0.02458 0.00000 0.00000 0.00000 0.00000 0.02458 D87 0.02617 0.00000 0.00000 0.00000 0.00000 0.02617 D88 -3.11443 0.00000 0.00000 -0.00000 0.00000 -3.11443 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D90 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000005 0.000004 NO Predicted change in Energy=-3.605580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662859 5.297843 7.303295 2 9 0 -1.115639 7.886407 3.839872 3 9 0 3.871907 9.625122 3.880117 4 8 0 3.127779 5.625976 4.908659 5 1 0 3.270899 5.387740 3.971045 6 7 0 5.252022 7.466604 0.949481 7 7 0 4.356773 6.058994 2.460663 8 7 0 4.951647 7.099762 3.082300 9 7 0 2.052688 7.546132 8.478881 10 7 0 -0.381814 9.414921 15.449793 11 6 0 4.559805 6.325048 1.182944 12 6 0 5.477025 7.928102 2.168051 13 6 0 4.940473 7.187575 4.534564 14 6 0 3.542870 6.931883 5.064723 15 6 0 2.414157 8.001717 4.925914 16 6 0 1.062404 7.494067 4.595312 17 6 0 0.109814 8.335930 4.151112 18 6 0 0.327174 9.769167 4.247163 19 6 0 1.611810 10.168333 4.193315 20 6 0 2.643337 9.340765 4.360064 21 6 0 3.073890 7.582645 6.296119 22 6 0 2.299757 6.919802 7.366343 23 6 0 1.022794 5.519424 8.877778 24 6 0 1.327073 6.766033 9.352728 25 6 0 0.954272 7.320375 10.668122 26 6 0 0.241163 6.558297 11.603459 27 6 0 -0.105394 7.092050 12.834255 28 6 0 0.262342 8.406723 13.145963 29 6 0 0.975526 9.178433 12.222360 30 6 0 1.316547 8.633888 10.993319 31 6 0 -0.094567 8.965124 14.422051 32 1 0 4.195690 5.673673 0.401726 33 1 0 5.998607 8.836129 2.433846 34 1 0 0.841134 6.442108 4.726858 35 1 0 -0.509892 10.399832 4.541530 36 1 0 3.695293 8.382438 6.686673 37 1 0 0.469813 4.725184 9.357370 38 1 0 -0.047391 5.538245 11.375029 39 1 0 -0.657035 6.498804 13.554651 40 1 0 1.257248 10.195675 12.470147 41 1 0 1.868295 9.222220 10.270092 42 1 0 5.320286 8.165733 4.818335 43 1 0 5.591559 6.411076 4.944977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943348 5.282079 0.000000 4 O 2.826295 4.925287 4.195806 0.000000 5 H 3.701049 5.049976 4.280757 0.977937 0.000000 6 N 7.612921 7.005548 3.892627 4.855452 4.168497 7 N 5.593533 5.932027 3.868748 2.773196 1.977614 8 N 5.646224 6.164793 2.860033 2.972227 2.558476 9 N 2.566861 5.628010 5.364735 4.193960 5.144248 10 N 9.353954 11.733079 12.328655 11.738349 12.701266 11 C 6.848807 6.458155 4.317225 4.052204 3.211438 12 C 6.916420 6.801466 2.896110 4.281318 3.817227 13 C 4.688253 6.135752 2.740761 2.421652 2.518816 14 C 3.348990 4.910507 2.960590 1.379148 1.911668 15 C 3.677951 3.694894 2.419539 2.480665 2.911814 16 C 3.537954 2.338481 3.598083 2.802449 3.115088 17 C 4.645232 1.341893 3.986076 4.126238 4.326281 18 C 5.578238 2.406737 3.566596 5.044502 5.285704 19 C 5.778949 3.573665 2.345466 4.841785 5.065180 20 C 5.095995 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865961 3.262761 2.399271 3.203497 22 C 1.743664 5.003524 4.684462 2.898243 3.849465 23 C 1.713995 5.962886 7.067589 4.494020 5.398828 24 C 2.543326 6.132998 6.678326 4.928693 5.885632 25 C 3.989335 7.157509 7.739604 6.384867 7.345249 26 C 4.701210 7.992376 9.068502 7.349974 8.294772 27 C 6.077616 9.085732 10.119879 8.684345 9.636416 28 C 6.764861 9.421937 10.018451 9.154040 10.116560 29 C 6.303063 8.735469 8.842034 8.410847 9.366018 30 C 4.986522 7.592500 7.622994 7.025039 7.979304 31 C 8.198426 10.685913 11.282769 10.584802 11.547622 32 H 7.361259 6.702779 5.274276 4.631971 3.698247 33 H 7.418202 7.313779 2.690179 4.967035 4.657763 34 H 2.936427 2.588765 4.475950 2.434721 2.754397 35 H 6.195037 2.678910 4.498645 6.013080 6.304039 36 H 3.745095 5.612075 3.074445 3.328886 4.064844 37 H 2.443465 6.553608 8.098391 5.259965 6.107173 38 H 4.422868 7.964522 9.393463 7.204396 8.114966 39 H 6.775224 9.824088 11.130219 9.478386 10.416748 40 H 7.130893 9.243645 8.997254 9.030899 9.970244 41 H 4.923903 7.213598 6.708842 6.577555 7.506565 42 H 5.270350 6.515869 2.260060 3.356428 3.554593 43 H 4.715468 6.955886 3.797527 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613572 6.142174 0.000000 10 N 15.677854 14.227929 13.666041 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592509 13 C 3.609396 2.432173 1.454960 4.901582 12.346256 14 C 4.488022 2.864525 2.437793 3.775503 11.376217 15 C 4.914453 3.691259 3.263631 3.600249 10.980284 16 C 5.553893 4.179596 4.191764 4.008177 11.117339 17 C 6.119515 5.106732 5.110167 4.809171 11.360728 18 C 6.358509 5.761479 5.465197 5.081999 11.230631 19 C 5.574311 5.236752 4.669581 5.043450 11.456460 20 C 4.685061 4.160962 3.461656 4.531471 11.495179 21 C 5.774450 4.321809 3.753370 2.410111 9.954339 22 C 7.084559 5.388692 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177808 2.308104 7.767831 24 C 9.301106 7.561716 7.250323 1.377926 6.863753 25 C 10.627513 8.973878 8.577434 2.459728 5.388565 26 C 11.808513 10.038838 9.751513 3.744386 4.831427 27 C 13.041858 11.339733 10.985188 4.881884 3.509013 28 C 13.211166 11.681260 11.179224 5.072239 2.595965 29 C 12.177708 10.791407 10.181901 4.223543 3.509220 30 C 10.850308 9.416967 8.840346 2.836814 4.832661 31 C 14.571950 13.089493 12.551247 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167708 33 H 2.153213 3.226270 2.128753 7.333268 14.507228 34 H 5.896957 4.200254 4.475868 4.094436 11.194398 35 H 7.396371 6.845240 6.545855 5.496649 10.953386 36 H 6.014776 4.867762 4.026808 2.570908 9.720139 37 H 10.053731 8.028205 8.068579 3.351863 7.735406 38 H 11.853033 9.956593 9.808061 4.102391 5.634196 39 H 13.955067 12.182293 11.894898 5.848327 3.488703 40 H 12.495271 11.265388 10.552959 4.856234 3.489182 41 H 10.070034 8.785539 8.104088 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945776 12.128574 43 H 4.146494 2.796511 2.086466 5.128395 12.452126 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622723 1.516490 0.000000 15 C 4.628699 4.122183 2.682956 1.561348 0.000000 16 C 5.024209 5.056566 3.890636 2.586331 1.481297 17 C 5.714550 5.736359 4.980062 3.819935 2.453979 18 C 6.258319 5.850914 5.294313 4.365694 2.817815 19 C 5.702968 4.905122 4.481224 3.868198 2.423775 20 C 4.781369 3.851016 3.153333 2.666161 1.471651 21 C 5.471203 4.789087 2.596785 1.469616 1.577444 22 C 6.610293 6.175269 3.881244 2.615900 2.671951 23 C 8.507053 8.406090 6.082306 4.783849 4.869794 24 C 8.797181 8.378072 6.037306 4.829519 4.722854 25 C 10.196036 9.647583 7.316281 6.184646 5.963929 26 C 11.282385 10.877387 8.511685 7.334569 7.169028 27 C 12.573998 12.067738 9.713638 8.584935 8.349700 28 C 12.880815 12.162917 9.875597 8.845533 8.506676 29 C 11.952304 11.086747 8.876177 7.929061 7.529438 30 C 10.587394 9.782283 7.545871 6.557559 6.198208 31 C 14.279606 13.501059 11.237158 10.243272 9.869066 32 H 1.080357 3.137543 4.463961 4.873685 5.390911 33 H 3.152845 1.080373 2.872350 4.071647 4.444652 34 H 5.138244 5.499742 4.171004 2.766479 2.224051 35 H 7.320232 6.898263 6.326541 5.359597 3.801154 36 H 5.938962 4.878415 2.758576 2.181299 2.210549 37 H 9.279486 9.328300 7.022081 5.721889 5.844138 38 H 11.212667 10.999956 8.625024 7.392710 7.329324 39 H 13.427760 13.012465 10.638067 9.481858 9.281490 40 H 12.381018 11.361408 9.251394 8.409323 7.941495 41 H 9.910302 8.963300 6.817209 5.928382 5.508886 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901898 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635653 3.735537 4.064916 3.639402 2.650409 22 C 3.088598 4.139925 4.662537 4.592857 3.875155 23 C 4.715963 5.577420 6.323512 6.625971 6.135026 24 C 4.820072 5.568043 6.007113 6.186781 5.769618 25 C 6.076256 6.649503 6.900620 7.103967 6.835680 26 C 7.117881 7.662553 8.026965 8.355912 8.122767 27 C 8.331000 8.774425 9.005122 9.331567 9.188262 28 C 8.636358 8.996423 9.002727 9.223570 9.150606 29 C 7.811306 8.161147 8.023284 8.114821 8.038883 30 C 6.503712 6.954192 6.912187 6.977231 6.801479 31 C 10.003369 10.292223 10.215317 10.439659 10.434597 32 H 5.542334 6.151413 6.820988 6.422970 5.614784 33 H 5.553302 6.154436 6.026925 4.910650 3.901641 34 H 1.082997 2.110183 3.400527 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391685 4.383885 3.707716 2.727290 37 H 5.540314 6.346039 7.181666 7.589433 7.141489 38 H 7.142930 7.748337 8.297437 8.704463 8.420742 39 H 9.176970 9.611953 9.914296 10.307653 10.173968 40 H 8.327646 8.601256 8.286399 8.284468 8.271975 41 H 5.986577 6.428039 6.240983 6.155334 5.961809 42 H 4.316299 5.255776 5.275264 4.260734 2.959184 43 H 4.669944 5.863856 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296545 7.324840 9.051769 9.462697 10.891157 33 H 5.004233 6.456263 8.791104 8.601131 9.774770 34 H 2.957803 3.053302 4.256111 4.662588 6.006893 35 H 4.884528 5.290020 6.706009 6.302901 7.011560 36 H 1.085515 2.132786 4.487765 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202066 7.348246 43 H 3.088174 4.117982 6.093897 6.143297 7.421970 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231738 13.614564 12.742848 11.368121 33 H 11.064289 12.184792 12.158889 11.007430 9.758441 34 H 6.903702 8.188298 8.664643 7.980481 6.655707 35 H 8.074176 8.937244 8.865952 7.917919 6.933975 36 H 6.279593 7.341872 7.314928 6.218888 4.926343 37 H 2.908178 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626659 9.738879 9.746295 8.644194 7.374247 43 H 8.543055 9.754984 9.981950 9.051316 7.732985 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061705 5.527233 6.130968 0.000000 35 H 9.992777 7.849653 7.017696 4.186072 0.000000 36 H 8.633576 6.862096 4.857739 3.968876 5.133722 37 H 6.629223 9.746043 9.767426 4.952509 7.506915 38 H 4.585856 11.765859 11.286048 6.767911 8.399145 39 H 2.674226 14.043831 13.169395 8.954197 9.822221 40 H 2.674246 13.218537 11.182853 8.615157 8.125727 41 H 4.599750 10.742141 8.866526 6.285819 6.313396 42 H 11.054005 5.194373 2.568140 4.800214 6.249704 43 H 11.343285 4.809713 3.514591 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639111 2.235959 0.000000 39 H 8.346254 4.693898 2.458677 0.000000 40 H 6.533029 6.343162 4.959136 4.302033 0.000000 41 H 4.109020 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871633 10.715887 8.898268 43 H 3.242775 6.967333 8.596811 10.638567 9.472995 41 42 43 41 H 0.000000 42 H 6.538658 0.000000 43 H 7.079694 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673896516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1215 350. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 -0.000000018 -0.000001129 2 9 0.000000077 0.000002041 -0.000000082 3 9 0.000000708 0.000001171 0.000000957 4 8 -0.000000229 0.000000793 -0.000000859 5 1 -0.000000225 0.000001183 -0.000000968 6 7 0.000000291 0.000002262 0.000000220 7 7 0.000000055 0.000001549 -0.000000599 8 7 0.000000191 0.000001385 -0.000000045 9 7 -0.000000052 -0.000000757 -0.000000178 10 7 -0.000000233 -0.000003544 0.000000721 11 6 0.000000186 0.000002270 -0.000000492 12 6 0.000000300 0.000001663 0.000000266 13 6 0.000000063 0.000000571 0.000000026 14 6 -0.000000070 0.000000647 -0.000000207 15 6 0.000000058 0.000000691 0.000000174 16 6 0.000000130 0.000001360 -0.000000188 17 6 0.000000657 0.000001672 0.000000340 18 6 0.000000464 0.000001588 0.000000981 19 6 0.000000538 0.000001603 0.000001160 20 6 0.000000488 0.000000927 0.000000999 21 6 -0.000000006 0.000000101 0.000000060 22 6 -0.000000123 -0.000000205 -0.000000284 23 6 -0.000000539 -0.000000794 -0.000001072 24 6 -0.000000305 -0.000000953 -0.000000412 25 6 -0.000000282 -0.000001561 -0.000000199 26 6 -0.000000544 -0.000001881 -0.000000541 27 6 -0.000000458 -0.000002245 -0.000000356 28 6 -0.000000271 -0.000002560 0.000000348 29 6 -0.000000093 -0.000002366 0.000000780 30 6 -0.000000021 -0.000001712 0.000000480 31 6 -0.000000131 -0.000003235 0.000000299 32 1 0.000000065 0.000002691 -0.000000759 33 1 0.000000481 0.000001389 0.000000836 34 1 -0.000000059 0.000001378 -0.000000648 35 1 0.000000728 0.000001602 0.000001179 36 1 0.000000161 -0.000000193 0.000000461 37 1 -0.000000713 -0.000000862 -0.000001443 38 1 -0.000000676 -0.000001709 -0.000001129 39 1 -0.000000629 -0.000002612 -0.000000728 40 1 0.000000151 -0.000002480 0.000001159 41 1 0.000000116 -0.000001544 0.000000746 42 1 0.000000245 0.000000412 0.000000471 43 1 -0.000000085 0.000000284 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000064 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= -2.68D-11 DEPred=-3.61D-12 R= 7.44D+00 Trust test= 7.44D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.91307227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48144 0.51856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 -0.00000 0.00000 0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00001 2.30569 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92464 -0.00000 -0.00000 -0.00001 -0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00001 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92051 D38 1.61642 -0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00001 0.05979 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 0.00000 0.00001 0.00001 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00001 0.51898 D57 1.22669 0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55907 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00001 2.74810 D74 -0.25173 0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11252 -0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01610 0.00000 0.00000 0.00001 0.00001 3.01611 D77 1.20741 -0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94716 0.00000 0.00000 0.00001 0.00001 -1.94715 D79 -2.72964 -0.00000 0.00000 0.00001 0.00001 -2.72963 D80 0.39898 0.00000 0.00000 0.00001 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00000 -0.00000 -0.00000 -3.11802 D86 0.02458 -0.00000 -0.00000 -0.00000 -0.00000 0.02458 D87 0.02617 -0.00000 -0.00000 -0.00000 -0.00000 0.02617 D88 -3.11443 -0.00000 -0.00000 0.00000 -0.00000 -3.11443 D89 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.789270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662873 5.297837 7.303296 2 9 0 -1.115645 7.886423 3.839908 3 9 0 3.871904 9.625122 3.880107 4 8 0 3.127781 5.625976 4.908655 5 1 0 3.270904 5.387738 3.971041 6 7 0 5.252011 7.466598 0.949472 7 7 0 4.356783 6.058981 2.460660 8 7 0 4.951646 7.099759 3.082292 9 7 0 2.052695 7.546129 8.478880 10 7 0 -0.381839 9.414928 15.449778 11 6 0 4.559809 6.325035 1.182939 12 6 0 5.477012 7.928103 2.168039 13 6 0 4.940475 7.187574 4.534556 14 6 0 3.542874 6.931882 5.064719 15 6 0 2.414162 8.001717 4.925917 16 6 0 1.062405 7.494072 4.595322 17 6 0 0.109812 8.335940 4.151139 18 6 0 0.327177 9.769177 4.247200 19 6 0 1.611813 10.168339 4.193340 20 6 0 2.643340 9.340767 4.360071 21 6 0 3.073899 7.582642 6.296119 22 6 0 2.299767 6.919798 7.366343 23 6 0 1.022806 5.519419 8.877778 24 6 0 1.327080 6.766029 9.352726 25 6 0 0.954274 7.320373 10.668118 26 6 0 0.241162 6.558297 11.603454 27 6 0 -0.105402 7.092052 12.834247 28 6 0 0.262331 8.406726 13.145953 29 6 0 0.975518 9.178435 12.222352 30 6 0 1.316545 8.633888 10.993314 31 6 0 -0.094586 8.965129 14.422038 32 1 0 4.195699 5.673653 0.401725 33 1 0 5.998584 8.836136 2.433830 34 1 0 0.841135 6.442113 4.726863 35 1 0 -0.509884 10.399842 4.541581 36 1 0 3.695305 8.382433 6.686672 37 1 0 0.469826 4.725179 9.357371 38 1 0 -0.047390 5.538244 11.375024 39 1 0 -0.657045 6.498807 13.554641 40 1 0 1.257237 10.195679 12.470138 41 1 0 1.868296 9.222219 10.270088 42 1 0 5.320287 8.165734 4.818325 43 1 0 5.591563 6.411078 4.944969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943352 5.282077 0.000000 4 O 2.826294 4.925293 4.195807 0.000000 5 H 3.701050 5.049993 4.280758 0.977937 0.000000 6 N 7.612918 7.005564 3.892627 4.855448 4.168492 7 N 5.593534 5.932060 3.868759 2.773197 1.977613 8 N 5.646222 6.164807 2.860037 2.972225 2.558473 9 N 2.566861 5.627987 5.364741 4.193960 5.144248 10 N 9.353953 11.733025 12.328658 11.738350 12.701267 11 C 6.848806 6.458188 4.317232 4.052202 3.211435 12 C 6.916417 6.801471 2.896104 4.281314 3.817222 13 C 4.688252 6.135758 2.740764 2.421653 2.518815 14 C 3.348990 4.910510 2.960593 1.379148 1.911669 15 C 3.677953 3.694895 2.419540 2.480665 2.911817 16 C 3.537956 2.338481 3.598081 2.802452 3.115098 17 C 4.645230 1.341893 3.986073 4.126242 4.326295 18 C 5.578234 2.406737 3.566595 5.044504 5.285716 19 C 5.778946 3.573664 2.345466 4.841787 5.065189 20 C 5.095996 4.063946 1.349293 3.786199 4.021395 21 C 2.868054 4.865956 3.262767 2.399271 3.203498 22 C 1.743664 5.003514 4.684467 2.898243 3.849466 23 C 1.713995 5.962870 7.067593 4.494020 5.398829 24 C 2.543326 6.132973 6.678331 4.928693 5.885633 25 C 3.989335 7.157474 7.739608 6.384868 7.345250 26 C 4.701210 7.992339 9.068506 7.349974 8.294773 27 C 6.077616 9.085689 10.119883 8.684346 9.636417 28 C 6.764861 9.421890 10.018454 9.154041 10.116561 29 C 6.303063 8.735424 8.842038 8.410848 9.366019 30 C 4.986522 7.592461 7.622999 7.025040 7.979306 31 C 8.198425 10.685862 11.282772 10.584803 11.547623 32 H 7.361259 6.702823 5.274285 4.631969 3.698244 33 H 7.418197 7.313772 2.690163 4.967031 4.657757 34 H 2.936432 2.588766 4.475947 2.434723 2.754405 35 H 6.195030 2.678911 4.498645 6.013081 6.304050 36 H 3.745094 5.612070 3.074455 3.328886 4.064845 37 H 2.443465 6.553593 8.098395 5.259965 6.107174 38 H 4.422868 7.964489 9.393467 7.204397 8.114967 39 H 6.775224 9.824043 11.130222 9.478387 10.416748 40 H 7.130893 9.243597 8.997258 9.030900 9.970245 41 H 4.923903 7.213561 6.708848 6.577555 7.506567 42 H 5.270350 6.515868 2.260062 3.356429 3.554592 43 H 4.715466 6.955893 3.797530 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142176 0.000000 10 N 15.677855 14.227934 13.666045 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592511 13 C 3.609396 2.432173 1.454960 4.901583 12.346262 14 C 4.488021 2.864529 2.437794 3.775503 11.376218 15 C 4.914454 3.691272 3.263634 3.600245 10.980275 16 C 5.553898 4.179617 4.191770 4.008167 11.117317 17 C 6.119529 5.106762 5.110180 4.809151 11.360685 18 C 6.358528 5.761511 5.465210 5.081975 11.230581 19 C 5.574328 5.236780 4.669593 5.043433 11.456425 20 C 4.685068 4.160981 3.461663 4.531465 11.495165 21 C 5.774450 4.321814 3.753371 2.410111 9.954339 22 C 7.084559 5.388696 5.041621 1.300413 8.874605 23 C 9.194331 7.251616 7.177808 2.308104 7.767831 24 C 9.301106 7.561719 7.250324 1.377926 6.863753 25 C 10.627513 8.973882 8.577437 2.459728 5.388564 26 C 11.808512 10.038841 9.751515 3.744386 4.831427 27 C 13.041857 11.339737 10.985191 4.881884 3.509013 28 C 13.211166 11.681265 11.179227 5.072239 2.595965 29 C 12.177710 10.791412 10.181905 4.223543 3.509220 30 C 10.850310 9.416973 8.840349 2.836814 4.832660 31 C 14.571951 13.089498 12.551251 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167711 33 H 2.153213 3.226270 2.128752 7.333265 14.507229 34 H 5.896955 4.200268 4.475870 4.094431 11.194383 35 H 7.396392 6.845272 6.545868 5.496618 10.953319 36 H 6.014778 4.867768 4.026811 2.570909 9.720142 37 H 10.053728 8.028206 8.068578 3.351863 7.735406 38 H 11.853031 9.956596 9.808063 4.102391 5.634195 39 H 13.955066 12.182296 11.894901 5.848327 3.488703 40 H 12.495273 11.265394 10.552963 4.856234 3.489183 41 H 10.070036 8.785545 8.104091 2.460022 5.650614 42 H 3.932109 3.305349 2.070268 4.945779 12.128583 43 H 4.146495 2.796507 2.086466 5.128396 12.452134 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058403 3.622720 1.516490 0.000000 15 C 4.628708 4.122179 2.682955 1.561347 0.000000 16 C 5.024225 5.056564 3.890638 2.586332 1.481298 17 C 5.714579 5.736362 4.980066 3.819937 2.453979 18 C 6.258353 5.850921 5.294315 4.365695 2.817815 19 C 5.702997 4.905127 4.481225 3.868198 2.423775 20 C 4.781386 3.851015 3.153334 2.666161 1.471652 21 C 5.471207 4.789085 2.596784 1.469616 1.577444 22 C 6.610296 6.175267 3.881244 2.615900 2.671950 23 C 8.507053 8.406088 6.082306 4.783849 4.869793 24 C 8.797183 8.378071 6.037308 4.829519 4.722850 25 C 10.196038 9.647582 7.316285 6.184647 5.963923 26 C 11.282386 10.877387 8.511689 7.334570 7.169023 27 C 12.574000 12.067738 9.713643 8.584936 8.349693 28 C 12.880817 12.162918 9.875603 8.845534 8.506669 29 C 11.952308 11.086748 8.876182 7.929062 7.529431 30 C 10.587398 9.782284 7.545875 6.557560 6.198202 31 C 14.279609 13.501060 11.237163 10.243273 9.869058 32 H 1.080357 3.137543 4.463961 4.873688 5.390925 33 H 3.152845 1.080373 2.872351 4.071642 4.444640 34 H 5.138252 5.499737 4.171006 2.766480 2.224051 35 H 7.320267 6.898270 6.326542 5.359596 3.801153 36 H 5.938967 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022082 5.721890 5.844137 38 H 11.212667 10.999955 8.625027 7.392711 7.329320 39 H 13.427761 13.012465 10.638072 9.481859 9.281484 40 H 12.381022 11.361410 9.251399 8.409325 7.941487 41 H 9.910307 8.963301 6.817212 5.928383 5.508880 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735533 4.064909 3.639396 2.650409 22 C 3.088594 4.139915 4.662524 4.592848 3.875153 23 C 4.715957 5.577407 6.323496 6.625960 6.135023 24 C 4.820061 5.568022 6.007088 6.186764 5.769612 25 C 6.076242 6.649474 6.900586 7.103944 6.835671 26 C 7.117866 7.662523 8.026931 8.355889 8.122758 27 C 8.330983 8.774391 9.005082 9.331540 9.188251 28 C 8.636339 8.996386 9.002682 9.223539 9.150594 29 C 7.811288 8.161110 8.023240 8.114790 8.038871 30 C 6.503696 6.954159 6.912147 6.977203 6.801469 31 C 10.003349 10.292183 10.215268 10.439626 10.434584 32 H 5.542356 6.151451 6.821031 6.423006 5.614806 33 H 5.553291 6.154427 6.026917 4.910641 3.901629 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477799 4.391679 4.383876 3.707709 2.727290 37 H 5.540309 6.346027 7.181651 7.589423 7.141486 38 H 7.142917 7.748311 8.297408 8.704443 8.420735 39 H 9.176953 9.611918 9.914256 10.307626 10.173957 40 H 8.327626 8.601218 8.286352 8.284435 8.271962 41 H 5.986561 6.428008 6.240945 6.155306 5.961799 42 H 4.316297 5.255774 5.275260 4.260730 2.959180 43 H 4.669947 5.863860 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230513 32 H 6.296551 7.324844 9.051769 9.462700 10.891160 33 H 5.004228 6.456259 8.791100 8.601128 9.774769 34 H 2.957804 3.053301 4.256109 4.662583 6.006884 35 H 4.884518 5.290002 6.705987 6.302868 7.011515 36 H 1.085515 2.132786 4.487766 3.915238 4.949054 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751387 4.143464 6.476920 6.202070 7.348251 43 H 3.088171 4.117981 6.093897 6.143299 7.421975 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912165 13.231739 13.614567 12.742852 11.368125 33 H 11.064287 12.184791 12.158889 11.007430 9.758439 34 H 6.903692 8.188286 8.664630 7.980469 6.655697 35 H 8.074130 8.937191 8.865892 7.917859 6.933923 36 H 6.279595 7.341875 7.314931 6.218891 4.926346 37 H 2.908178 4.245191 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626665 9.738886 9.746302 8.644201 7.374253 43 H 8.543060 9.754990 9.981957 9.051322 7.732990 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061690 5.527246 6.130956 0.000000 35 H 9.992712 7.849700 7.017688 4.186072 0.000000 36 H 8.633579 6.862102 4.857737 3.968876 5.133709 37 H 6.629223 9.746042 9.767423 4.952508 7.506894 38 H 4.585855 11.765859 11.286046 6.767902 8.399106 39 H 2.674226 14.043832 13.169394 8.954185 9.822168 40 H 2.674246 13.218543 11.182853 8.615144 8.125664 41 H 4.599749 10.742147 8.866525 6.285809 6.313345 42 H 11.054013 5.194374 2.568139 4.800213 6.249698 43 H 11.343293 4.809709 3.514597 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639113 2.235959 0.000000 39 H 8.346256 4.693897 2.458677 0.000000 40 H 6.533032 6.343162 4.959136 4.302033 0.000000 41 H 4.109023 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871638 10.715894 8.898275 43 H 3.242771 6.967334 8.596816 10.638574 9.473001 41 42 43 41 H 0.000000 42 H 6.538664 0.000000 43 H 7.079698 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676129692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000002 -0.000001 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2348 1471. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2996 2909. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000477 -0.000000137 -0.000001146 2 9 0.000000388 0.000002085 -0.000000050 3 9 0.000000345 0.000001044 0.000001195 4 8 -0.000000261 0.000000748 -0.000000903 5 1 -0.000000223 0.000001179 -0.000000966 6 7 0.000000381 0.000002217 0.000000049 7 7 -0.000000009 0.000001803 -0.000000555 8 7 0.000000071 0.000001199 -0.000000064 9 7 -0.000000170 -0.000000673 0.000000125 10 7 -0.000000169 -0.000003576 0.000000689 11 6 0.000000103 0.000002277 -0.000000407 12 6 0.000000402 0.000001573 0.000000468 13 6 0.000000073 0.000000636 -0.000000043 14 6 0.000000055 0.000000570 -0.000000248 15 6 0.000000377 0.000001139 0.000000250 16 6 0.000000165 0.000001234 -0.000000060 17 6 -0.000000085 0.000001723 0.000000126 18 6 0.000000614 0.000001599 0.000000841 19 6 0.000000984 0.000001143 0.000001236 20 6 0.000000516 0.000001370 0.000000665 21 6 0.000000088 0.000000133 0.000000084 22 6 -0.000000200 -0.000000329 -0.000000336 23 6 -0.000000480 -0.000000644 -0.000001018 24 6 -0.000000326 -0.000001050 -0.000000472 25 6 -0.000000281 -0.000001523 -0.000000190 26 6 -0.000000469 -0.000001855 -0.000000689 27 6 -0.000000472 -0.000002392 -0.000000371 28 6 -0.000000225 -0.000002642 0.000000216 29 6 -0.000000004 -0.000002267 0.000000642 30 6 -0.000000077 -0.000001850 0.000000409 31 6 -0.000000268 -0.000003072 0.000000646 32 1 0.000000036 0.000002701 -0.000000807 33 1 0.000000535 0.000001425 0.000000826 34 1 -0.000000113 0.000001148 -0.000000611 35 1 0.000000613 0.000001672 0.000001185 36 1 0.000000168 -0.000000167 0.000000480 37 1 -0.000000684 -0.000000810 -0.000001484 38 1 -0.000000661 -0.000001689 -0.000001110 39 1 -0.000000628 -0.000002620 -0.000000676 40 1 0.000000143 -0.000002460 0.000001192 41 1 0.000000095 -0.000001535 0.000000751 42 1 0.000000238 0.000000390 0.000000469 43 1 -0.000000108 0.000000283 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000051 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.82D-11 DEPred=-1.79D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.95876375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.07307 -0.07307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 0.00002 0.00002 -0.82763 D21 -2.98107 0.00000 -0.00000 0.00002 0.00002 -2.98105 D22 1.22519 0.00000 -0.00000 0.00002 0.00002 1.22521 D23 2.30569 0.00000 -0.00000 0.00002 0.00002 2.30571 D24 0.15227 0.00000 -0.00000 0.00002 0.00002 0.15229 D25 -1.92465 0.00000 -0.00000 0.00002 0.00002 -1.92463 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 -0.00000 -0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 -0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 -0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00001 0.00001 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 -0.00000 0.00002 0.00002 -2.86867 D48 0.28796 0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30127 0.00000 -0.00000 0.00002 0.00002 2.30129 D52 -0.82526 0.00000 -0.00000 0.00002 0.00001 -0.82525 D53 0.05979 -0.00000 0.00000 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 0.00000 -0.00002 -0.00002 3.06511 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 0.00000 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 -0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 -0.00000 0.00001 0.00001 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00001 0.00000 -0.25173 D75 -0.11251 -0.00000 0.00000 -0.00001 -0.00001 -0.11252 D76 3.01611 -0.00000 0.00000 -0.00002 -0.00002 3.01609 D77 1.20741 -0.00000 0.00000 -0.00001 -0.00001 1.20740 D78 -1.94715 -0.00000 0.00000 -0.00001 -0.00001 -1.94717 D79 -2.72963 0.00000 0.00000 -0.00001 -0.00001 -2.72964 D80 0.39898 -0.00000 0.00000 -0.00001 -0.00001 0.39897 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 -0.00000 0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00082 D85 -3.11802 0.00000 -0.00000 0.00000 0.00000 -3.11802 D86 0.02458 0.00000 -0.00000 -0.00000 -0.00000 0.02458 D87 0.02617 0.00000 -0.00000 -0.00000 -0.00000 0.02616 D88 -3.11443 -0.00000 -0.00000 -0.00000 -0.00000 -3.11443 D89 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.395701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662848 5.297849 7.303294 2 9 0 -1.115636 7.886393 3.839844 3 9 0 3.871906 9.625122 3.880120 4 8 0 3.127777 5.625978 4.908663 5 1 0 3.270898 5.387742 3.971049 6 7 0 5.252034 7.466605 0.949489 7 7 0 4.356767 6.059003 2.460666 8 7 0 4.951647 7.099766 3.082306 9 7 0 2.052681 7.546136 8.478882 10 7 0 -0.381792 9.414913 15.449807 11 6 0 4.559807 6.325056 1.182948 12 6 0 5.477037 7.928102 2.168060 13 6 0 4.940471 7.187577 4.534571 14 6 0 3.542866 6.931885 5.064726 15 6 0 2.414152 8.001718 4.925911 16 6 0 1.062402 7.494063 4.595303 17 6 0 0.109813 8.335920 4.151091 18 6 0 0.327169 9.769159 4.247134 19 6 0 1.611804 10.168328 4.193293 20 6 0 2.643333 9.340763 4.360056 21 6 0 3.073881 7.582650 6.296119 22 6 0 2.299748 6.919806 7.366343 23 6 0 1.022786 5.519429 8.877778 24 6 0 1.327066 6.766036 9.352729 25 6 0 0.954270 7.320376 10.668125 26 6 0 0.241159 6.558299 11.603461 27 6 0 -0.105391 7.092050 12.834260 28 6 0 0.262352 8.406719 13.145972 29 6 0 0.975538 9.178429 12.222369 30 6 0 1.316552 8.633887 10.993325 31 6 0 -0.094550 8.965118 14.422063 32 1 0 4.195689 5.673685 0.401729 33 1 0 5.998624 8.836124 2.433857 34 1 0 0.841133 6.442105 4.726855 35 1 0 -0.509900 10.399824 4.541490 36 1 0 3.695282 8.382444 6.686672 37 1 0 0.469804 4.725189 9.357370 38 1 0 -0.047401 5.538249 11.375028 39 1 0 -0.657034 6.498804 13.554655 40 1 0 1.257266 10.195669 12.470159 41 1 0 1.868302 9.222218 10.270099 42 1 0 5.320283 8.165735 4.818343 43 1 0 5.591555 6.411079 4.944985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943345 5.282081 0.000000 4 O 2.826295 4.925282 4.195805 0.000000 5 H 3.701049 5.049966 4.280756 0.977937 0.000000 6 N 7.612923 7.005541 3.892627 4.855455 4.168501 7 N 5.593532 5.932005 3.868740 2.773196 1.977614 8 N 5.646224 6.164785 2.860030 2.972227 2.558478 9 N 2.566861 5.628026 5.364734 4.193960 5.144247 10 N 9.353954 11.733121 12.328657 11.738348 12.701266 11 C 6.848807 6.458136 4.317219 4.052206 3.211440 12 C 6.916422 6.801466 2.896114 4.281320 3.817230 13 C 4.688253 6.135749 2.740759 2.421652 2.518817 14 C 3.348990 4.910506 2.960588 1.379148 1.911668 15 C 3.677950 3.694895 2.419539 2.480665 2.911812 16 C 3.537952 2.338481 3.598084 2.802448 3.115082 17 C 4.645232 1.341893 3.986077 4.126235 4.326272 18 C 5.578240 2.406737 3.566596 5.044500 5.285696 19 C 5.778951 3.573666 2.345466 4.841784 5.065174 20 C 5.095994 4.063947 1.349293 3.786197 4.021386 21 C 2.868054 4.865963 3.262758 2.399272 3.203496 22 C 1.743664 5.003531 4.684460 2.898243 3.849464 23 C 1.713995 5.962897 7.067587 4.494020 5.398828 24 C 2.543326 6.133016 6.678325 4.928693 5.885631 25 C 3.989335 7.157535 7.739604 6.384867 7.345249 26 C 4.701210 7.992401 9.068501 7.349973 8.294772 27 C 6.077616 9.085763 10.119880 8.684344 9.636416 28 C 6.764861 9.421974 10.018452 9.154039 10.116560 29 C 6.303063 8.735508 8.842036 8.410847 9.366017 30 C 4.986522 7.592534 7.622995 7.025038 7.979304 31 C 8.198426 10.685954 11.282771 10.584802 11.547621 32 H 7.361259 6.702752 5.274268 4.631972 3.698249 33 H 7.418205 7.313788 2.690190 4.967038 4.657767 34 H 2.936422 2.588765 4.475952 2.434719 2.754393 35 H 6.195042 2.678911 4.498644 6.013080 6.304031 36 H 3.745096 5.612079 3.074440 3.328887 4.064844 37 H 2.443465 6.553619 8.098389 5.259965 6.107173 38 H 4.422868 7.964540 9.393462 7.204396 8.114966 39 H 6.775224 9.824117 11.130219 9.478386 10.416747 40 H 7.130894 9.243687 8.997257 9.030898 9.970244 41 H 4.923903 7.213632 6.708844 6.577554 7.506565 42 H 5.270350 6.515869 2.260059 3.356428 3.554594 43 H 4.715469 6.955882 3.797526 2.586098 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613569 6.142172 0.000000 10 N 15.677855 14.227925 13.666037 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810721 15.411355 12 C 1.322316 2.198671 1.340903 7.190173 14.592508 13 C 3.609396 2.432174 1.454960 4.901580 12.346250 14 C 4.488024 2.864521 2.437793 3.775503 11.376216 15 C 4.914454 3.691250 3.263630 3.600252 10.980292 16 C 5.553894 4.179583 4.191761 4.008185 11.117356 17 C 6.119510 5.106712 5.110160 4.809186 11.360761 18 C 6.358499 5.761457 5.465188 5.082018 11.230672 19 C 5.574302 5.236733 4.669573 5.043464 11.456490 20 C 4.685057 4.160949 3.461652 4.531476 11.495192 21 C 5.774450 4.321805 3.753369 2.410111 9.954339 22 C 7.084561 5.388689 5.041620 1.300413 8.874605 23 C 9.194336 7.251613 7.177807 2.308104 7.767831 24 C 9.301108 7.561713 7.250321 1.377926 6.863754 25 C 10.627514 8.973875 8.577433 2.459728 5.388565 26 C 11.808514 10.038835 9.751511 3.744386 4.831427 27 C 13.041859 11.339731 10.985186 4.881884 3.509013 28 C 13.211167 11.681256 11.179221 5.072239 2.595965 29 C 12.177709 10.791403 10.181898 4.223543 3.509220 30 C 10.850309 9.416963 8.840343 2.836814 4.832661 31 C 14.571951 13.089490 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563816 16.167708 33 H 2.153213 3.226270 2.128753 7.333271 14.507228 34 H 5.896961 4.200245 4.475867 4.094440 11.194411 35 H 7.396360 6.845218 6.545847 5.496673 10.953440 36 H 6.014775 4.867758 4.026807 2.570907 9.720137 37 H 10.053733 8.028204 8.068579 3.351863 7.735407 38 H 11.853035 9.956592 9.808060 4.102391 5.634196 39 H 13.955069 12.182291 11.894896 5.848327 3.488703 40 H 12.495271 11.265383 10.552955 4.856234 3.489182 41 H 10.070034 8.785535 8.104084 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945773 12.128567 43 H 4.146492 2.796515 2.086467 5.128393 12.452116 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058399 3.622725 1.516490 0.000000 15 C 4.628693 4.122187 2.682957 1.561348 0.000000 16 C 5.024200 5.056570 3.890634 2.586330 1.481297 17 C 5.714533 5.736359 4.980060 3.819934 2.453980 18 C 6.258299 5.850913 5.294311 4.365694 2.817815 19 C 5.702949 4.905120 4.481223 3.868198 2.423776 20 C 4.781357 3.851018 3.153333 2.666161 1.471652 21 C 5.471200 4.789088 2.596785 1.469616 1.577444 22 C 6.610292 6.175271 3.881244 2.615900 2.671952 23 C 8.507053 8.406092 6.082304 4.783849 4.869796 24 C 8.797180 8.378074 6.037303 4.829518 4.722857 25 C 10.196035 9.647583 7.316278 6.184646 5.963933 26 C 11.282385 10.877388 8.511682 7.334569 7.169032 27 C 12.573998 12.067739 9.713634 8.584935 8.349705 28 C 12.880814 12.162917 9.875592 8.845532 8.506683 29 C 11.952302 11.086746 8.876172 7.929060 7.529446 30 C 10.587393 9.782283 7.545867 6.557559 6.198215 31 C 14.279605 13.501058 11.237152 10.243271 9.869074 32 H 1.080357 3.137543 4.463961 4.873683 5.390903 33 H 3.152845 1.080373 2.872350 4.071651 4.444661 34 H 5.138240 5.499748 4.171004 2.766478 2.224052 35 H 7.320210 6.898261 6.326541 5.359599 3.801155 36 H 5.938958 4.878415 2.758576 2.181299 2.210549 37 H 9.279486 9.328301 7.022080 5.721889 5.844139 38 H 11.212667 10.999957 8.625022 7.392709 7.329326 39 H 13.427760 13.012466 10.638063 9.481858 9.281495 40 H 12.381016 11.361408 9.251388 8.409322 7.941504 41 H 9.910300 8.963299 6.817203 5.928381 5.508894 42 H 4.145180 2.665529 1.087004 2.177683 2.912743 43 H 3.901900 3.166352 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635653 3.735540 4.064922 3.639406 2.650410 22 C 3.088601 4.139932 4.662546 4.592864 3.875157 23 C 4.715967 5.577429 6.323524 6.625979 6.135029 24 C 4.820079 5.568059 6.007132 6.186795 5.769623 25 C 6.076267 6.649525 6.900646 7.103987 6.835688 26 C 7.117891 7.662572 8.026990 8.355930 8.122774 27 C 8.331012 8.774449 9.005151 9.331589 9.188271 28 C 8.636374 8.996453 9.002763 9.223597 9.150618 29 C 7.811323 8.161179 8.023323 8.114850 8.038896 30 C 6.503727 6.954220 6.912222 6.977257 6.801490 31 C 10.003387 10.292256 10.215356 10.439688 10.434610 32 H 5.542322 6.151389 6.820960 6.422946 5.614769 33 H 5.553311 6.154445 6.026934 4.910659 3.901652 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391689 4.383892 3.707722 2.727291 37 H 5.540317 6.346048 7.181677 7.589441 7.141491 38 H 7.142936 7.748351 8.297455 8.704476 8.420747 39 H 9.176981 9.611976 9.914324 10.307673 10.173976 40 H 8.327665 8.601291 8.286442 8.284501 8.271990 41 H 5.986593 6.428069 6.241020 6.155362 5.961822 42 H 4.316299 5.255777 5.275266 4.260737 2.959186 43 H 4.669942 5.863853 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296541 7.324838 9.051769 9.462696 10.891156 33 H 5.004237 6.456267 8.791107 8.601134 9.774772 34 H 2.957803 3.053302 4.256112 4.662593 6.006901 35 H 4.884535 5.290032 6.706026 6.302926 7.011594 36 H 1.085515 2.132786 4.487765 3.915236 4.949051 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143462 6.476916 6.202063 7.348242 43 H 3.088175 4.117982 6.093895 6.143294 7.421965 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614563 12.742847 11.368119 33 H 11.064291 12.184793 12.158890 11.007431 9.758442 34 H 6.903708 8.188306 8.664654 7.980493 6.655718 35 H 8.074208 8.937283 8.865999 7.917969 6.934020 36 H 6.279592 7.341871 7.314926 6.218886 4.926341 37 H 2.908178 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626655 9.738874 9.746288 8.644187 7.374241 43 H 8.543051 9.754977 9.981942 9.051307 7.732977 31 32 33 34 35 31 C 0.000000 32 H 15.026957 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061717 5.527226 6.130977 0.000000 35 H 9.992828 7.849623 7.017704 4.186072 0.000000 36 H 8.633574 6.862091 4.857741 3.968875 5.133731 37 H 6.629224 9.746043 9.767429 4.952510 7.506930 38 H 4.585856 11.765859 11.286050 6.767913 8.399170 39 H 2.674226 14.043831 13.169396 8.954204 9.822258 40 H 2.674246 13.218535 11.182853 8.615171 8.125783 41 H 4.599750 10.742138 8.866527 6.285830 6.313443 42 H 11.053998 5.194373 2.568140 4.800214 6.249707 43 H 11.343276 4.809716 3.514586 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639111 2.235959 0.000000 39 H 8.346253 4.693898 2.458677 0.000000 40 H 6.533026 6.343162 4.959136 4.302033 0.000000 41 H 4.109017 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481128 8.871630 10.715882 8.898260 43 H 3.242778 6.967331 8.596808 10.638561 9.472985 41 42 43 41 H 0.000000 42 H 6.538652 0.000000 43 H 7.079686 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671165035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000003 0.000000 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 1557. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000489 -0.000000116 -0.000001025 2 9 0.000000291 0.000002130 0.000000007 3 9 0.000000711 0.000001136 0.000000985 4 8 -0.000000260 0.000000772 -0.000000796 5 1 -0.000000244 0.000001195 -0.000000997 6 7 0.000000249 0.000002295 0.000000102 7 7 0.000000158 0.000001647 -0.000000615 8 7 0.000000183 0.000001252 -0.000000036 9 7 -0.000000079 -0.000000734 -0.000000097 10 7 -0.000000245 -0.000003556 0.000000676 11 6 0.000000130 0.000002205 -0.000000428 12 6 0.000000263 0.000001705 0.000000340 13 6 0.000000094 0.000000553 -0.000000050 14 6 -0.000000013 0.000000741 -0.000000222 15 6 0.000000178 0.000000623 0.000000169 16 6 0.000000017 0.000001391 -0.000000242 17 6 0.000000482 0.000001736 0.000000193 18 6 0.000000567 0.000001599 0.000001067 19 6 0.000000254 0.000001601 0.000001227 20 6 0.000000573 0.000000900 0.000000949 21 6 0.000000031 0.000000123 -0.000000025 22 6 -0.000000097 -0.000000145 -0.000000279 23 6 -0.000000546 -0.000000758 -0.000001082 24 6 -0.000000292 -0.000000989 -0.000000416 25 6 -0.000000292 -0.000001613 -0.000000247 26 6 -0.000000468 -0.000001856 -0.000000550 27 6 -0.000000518 -0.000002599 -0.000000477 28 6 -0.000000218 -0.000002533 0.000000222 29 6 0.000000029 -0.000002231 0.000000543 30 6 -0.000000045 -0.000001696 0.000000485 31 6 -0.000000213 -0.000003094 0.000000641 32 1 0.000000084 0.000002685 -0.000000752 33 1 0.000000512 0.000001416 0.000000843 34 1 -0.000000041 0.000001333 -0.000000637 35 1 0.000000771 0.000001548 0.000001153 36 1 0.000000157 -0.000000209 0.000000478 37 1 -0.000000693 -0.000000866 -0.000001453 38 1 -0.000000677 -0.000001697 -0.000001089 39 1 -0.000000640 -0.000002613 -0.000000685 40 1 0.000000125 -0.000002439 0.000001180 41 1 0.000000083 -0.000001541 0.000000794 42 1 0.000000236 0.000000387 0.000000482 43 1 -0.000000110 0.000000313 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000080 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= 9.09D-12 DEPred=-9.40D-12 R=-9.68D-01 Trust test=-9.68D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.51038689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14691 0.85309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94779 A29 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89812 0.00000 0.00001 -0.00000 0.00000 -0.89811 D6 1.64377 0.00000 0.00001 -0.00000 0.00000 1.64378 D7 2.86325 -0.00000 0.00001 -0.00001 0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82763 -0.00000 -0.00002 0.00001 -0.00001 -0.82764 D21 -2.98105 -0.00000 -0.00002 0.00001 -0.00001 -2.98106 D22 1.22521 -0.00000 -0.00001 0.00001 -0.00001 1.22520 D23 2.30571 -0.00000 -0.00002 0.00001 -0.00001 2.30570 D24 0.15229 -0.00000 -0.00002 0.00001 -0.00001 0.15228 D25 -1.92463 -0.00000 -0.00002 0.00001 -0.00001 -1.92464 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00000 1.20837 D31 -1.29079 -0.00000 -0.00001 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00001 0.00000 -0.00000 0.81832 D35 -0.48576 0.00000 -0.00001 0.00000 -0.00000 -0.48577 D36 -0.86349 -0.00000 -0.00001 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00000 -0.00000 2.92052 D38 1.61643 0.00000 -0.00001 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45052 0.00000 0.00001 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 0.00000 -0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 0.00001 -0.00001 -2.86868 D48 0.28797 -0.00000 -0.00001 0.00001 -0.00001 0.28797 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00000 -0.27982 D50 2.87683 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00002 0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00001 0.00001 -0.00001 -0.82525 D53 0.05976 0.00000 0.00002 -0.00001 0.00001 0.05977 D54 3.06511 0.00000 0.00002 -0.00001 0.00001 3.06511 D55 -2.48637 -0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51897 0.00000 0.00001 -0.00000 0.00000 0.51898 D57 1.22668 0.00000 0.00002 -0.00001 0.00001 1.22669 D58 -2.05117 0.00000 0.00002 -0.00001 0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00001 0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00001 -0.00000 0.00001 -0.11251 D76 3.01609 0.00000 0.00001 -0.00001 0.00001 3.01610 D77 1.20740 0.00000 0.00001 -0.00000 0.00001 1.20741 D78 -1.94717 0.00000 0.00001 -0.00000 0.00001 -1.94716 D79 -2.72964 -0.00000 0.00001 -0.00000 0.00001 -2.72964 D80 0.39897 0.00000 0.00001 -0.00000 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D85 -3.11802 -0.00000 -0.00000 0.00001 0.00001 -3.11801 D86 0.02458 -0.00000 0.00000 0.00001 0.00001 0.02458 D87 0.02616 0.00000 0.00000 0.00001 0.00001 0.02617 D88 -3.11443 0.00000 0.00000 0.00000 0.00001 -3.11442 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D99 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000014 0.000004 NO Predicted change in Energy=-2.495473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662859 5.297843 7.303295 2 9 0 -1.115640 7.886411 3.839876 3 9 0 3.871907 9.625121 3.880114 4 8 0 3.127778 5.625976 4.908659 5 1 0 3.270899 5.387740 3.971044 6 7 0 5.252023 7.466602 0.949480 7 7 0 4.356773 6.058993 2.460662 8 7 0 4.951647 7.099761 3.082299 9 7 0 2.052688 7.546132 8.478881 10 7 0 -0.381817 9.414921 15.449792 11 6 0 4.559805 6.325047 1.182943 12 6 0 5.477026 7.928101 2.168050 13 6 0 4.940473 7.187574 4.534563 14 6 0 3.542870 6.931882 5.064722 15 6 0 2.414158 8.001718 4.925915 16 6 0 1.062404 7.494069 4.595313 17 6 0 0.109814 8.335932 4.151115 18 6 0 0.327175 9.769170 4.247167 19 6 0 1.611811 10.168334 4.193317 20 6 0 2.643339 9.340765 4.360064 21 6 0 3.073891 7.582645 6.296119 22 6 0 2.299757 6.919801 7.366343 23 6 0 1.022795 5.519424 8.877778 24 6 0 1.327073 6.766033 9.352727 25 6 0 0.954271 7.320374 10.668122 26 6 0 0.241166 6.558295 11.603460 27 6 0 -0.105391 7.092049 12.834256 28 6 0 0.262341 8.406723 13.145962 29 6 0 0.975522 9.178434 12.222358 30 6 0 1.316542 8.633890 10.993316 31 6 0 -0.094569 8.965124 14.422050 32 1 0 4.195690 5.673672 0.401726 33 1 0 5.998607 8.836128 2.433845 34 1 0 0.841134 6.442110 4.726859 35 1 0 -0.509889 10.399835 4.541536 36 1 0 3.695295 8.382437 6.686673 37 1 0 0.469813 4.725184 9.357370 38 1 0 -0.047384 5.538242 11.375031 39 1 0 -0.657029 6.498801 13.554653 40 1 0 1.257240 10.195678 12.470143 41 1 0 1.868288 9.222223 10.270088 42 1 0 5.320287 8.165732 4.818334 43 1 0 5.591559 6.411076 4.944976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943349 5.282079 0.000000 4 O 2.826294 4.925287 4.195806 0.000000 5 H 3.701049 5.049978 4.280756 0.977937 0.000000 6 N 7.612921 7.005552 3.892626 4.855452 4.168497 7 N 5.593533 5.932031 3.868748 2.773196 1.977614 8 N 5.646223 6.164796 2.860033 2.972226 2.558476 9 N 2.566861 5.628006 5.364737 4.193960 5.144248 10 N 9.353954 11.733072 12.328657 11.738350 12.701266 11 C 6.848806 6.458160 4.317224 4.052204 3.211438 12 C 6.916420 6.801469 2.896109 4.281317 3.817226 13 C 4.688252 6.135753 2.740761 2.421652 2.518816 14 C 3.348990 4.910508 2.960590 1.379148 1.911668 15 C 3.677951 3.694895 2.419539 2.480665 2.911814 16 C 3.537954 2.338481 3.598083 2.802450 3.115089 17 C 4.645231 1.341892 3.986075 4.126238 4.326283 18 C 5.578237 2.406737 3.566595 5.044502 5.285705 19 C 5.778949 3.573665 2.345466 4.841785 5.065181 20 C 5.095995 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865960 3.262762 2.399272 3.203497 22 C 1.743664 5.003523 4.684463 2.898243 3.849465 23 C 1.713995 5.962884 7.067590 4.494020 5.398828 24 C 2.543326 6.132994 6.678328 4.928693 5.885632 25 C 3.989335 7.157504 7.739606 6.384867 7.345249 26 C 4.701210 7.992374 9.068504 7.349973 8.294772 27 C 6.077616 9.085729 10.119882 8.684345 9.636417 28 C 6.764861 9.421931 10.018453 9.154040 10.116561 29 C 6.303063 8.735461 8.842036 8.410848 9.366018 30 C 4.986522 7.592492 7.622996 7.025039 7.979305 31 C 8.198426 10.685907 11.282772 10.584803 11.547622 32 H 7.361259 6.702784 5.274275 4.631971 3.698247 33 H 7.418201 7.313781 2.690178 4.967035 4.657763 34 H 2.936427 2.588765 4.475950 2.434721 2.754398 35 H 6.195036 2.678911 4.498645 6.013080 6.304040 36 H 3.745095 5.612075 3.074447 3.328887 4.064844 37 H 2.443465 6.553605 8.098392 5.259965 6.107173 38 H 4.422868 7.964523 9.393466 7.204396 8.114966 39 H 6.775224 9.824086 11.130222 9.478386 10.416748 40 H 7.130893 9.243635 8.997256 9.030899 9.970245 41 H 4.923903 7.213588 6.708844 6.577555 7.506566 42 H 5.270350 6.515869 2.260061 3.356429 3.554593 43 H 4.715467 6.955887 3.797528 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142174 0.000000 10 N 15.677855 14.227929 13.666041 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592510 13 C 3.609396 2.432173 1.454960 4.901582 12.346257 14 C 4.488022 2.864525 2.437794 3.775503 11.376217 15 C 4.914454 3.691260 3.263632 3.600248 10.980283 16 C 5.553895 4.179598 4.191765 4.008176 11.117336 17 C 6.119519 5.106735 5.110170 4.809169 11.360723 18 C 6.358513 5.761482 5.465199 5.081997 11.230626 19 C 5.574314 5.236754 4.669582 5.043448 11.456457 20 C 4.685062 4.160963 3.461657 4.531471 11.495178 21 C 5.774450 4.321809 3.753370 2.410111 9.954339 22 C 7.084560 5.388692 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177807 2.308104 7.767831 24 C 9.301107 7.561716 7.250323 1.377926 6.863753 25 C 10.627513 8.973878 8.577435 2.459728 5.388565 26 C 11.808513 10.038838 9.751512 3.744386 4.831427 27 C 13.041858 11.339734 10.985188 4.881884 3.509013 28 C 13.211167 11.681260 11.179224 5.072239 2.595965 29 C 12.177709 10.791407 10.181902 4.223543 3.509220 30 C 10.850309 9.416968 8.840347 2.836814 4.832661 31 C 14.571951 13.089494 12.551248 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167709 33 H 2.153213 3.226270 2.128753 7.333268 14.507229 34 H 5.896958 4.200255 4.475869 4.094435 11.194396 35 H 7.396375 6.845243 6.545857 5.496645 10.953378 36 H 6.014776 4.867763 4.026809 2.570909 9.720140 37 H 10.053731 8.028205 8.068579 3.351863 7.735407 38 H 11.853033 9.956593 9.808061 4.102391 5.634196 39 H 13.955067 12.182293 11.894898 5.848327 3.488703 40 H 12.495272 11.265389 10.552960 4.856234 3.489182 41 H 10.070035 8.785540 8.104089 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945776 12.128576 43 H 4.146494 2.796511 2.086466 5.128395 12.452126 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622723 1.516490 0.000000 15 C 4.628700 4.122183 2.682956 1.561347 0.000000 16 C 5.024211 5.056567 3.890636 2.586331 1.481298 17 C 5.714554 5.736361 4.980063 3.819936 2.453980 18 C 6.258323 5.850917 5.294313 4.365694 2.817815 19 C 5.702971 4.905123 4.481224 3.868198 2.423775 20 C 4.781370 3.851017 3.153333 2.666161 1.471652 21 C 5.471203 4.789087 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507053 8.406090 6.082306 4.783849 4.869794 24 C 8.797181 8.378073 6.037306 4.829519 4.722853 25 C 10.196037 9.647583 7.316282 6.184647 5.963928 26 C 11.282385 10.877387 8.511685 7.334569 7.169029 27 C 12.573999 12.067738 9.713638 8.584935 8.349700 28 C 12.880815 12.162918 9.875598 8.845534 8.506676 29 C 11.952304 11.086748 8.876179 7.929062 7.529437 30 C 10.587395 9.782284 7.545873 6.557560 6.198207 31 C 14.279606 13.501059 11.237158 10.243272 9.869066 32 H 1.080357 3.137543 4.463961 4.873685 5.390912 33 H 3.152845 1.080373 2.872350 4.071647 4.444652 34 H 5.138245 5.499743 4.171005 2.766479 2.224052 35 H 7.320236 6.898265 6.326541 5.359597 3.801154 36 H 5.938962 4.878416 2.758576 2.181299 2.210549 37 H 9.279485 9.328300 7.022081 5.721889 5.844137 38 H 11.212667 10.999956 8.625022 7.392710 7.329325 39 H 13.427761 13.012465 10.638066 9.481858 9.281491 40 H 12.381018 11.361410 9.251396 8.409324 7.941493 41 H 9.910303 8.963301 6.817211 5.928382 5.508884 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901898 3.166355 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064916 3.639401 2.650410 22 C 3.088597 4.139924 4.662535 4.592856 3.875155 23 C 4.715962 5.577418 6.323510 6.625970 6.135026 24 C 4.820070 5.568041 6.007110 6.186780 5.769618 25 C 6.076254 6.649499 6.900616 7.103965 6.835680 26 C 7.117881 7.662551 8.026964 8.355912 8.122768 27 C 8.330999 8.774423 9.005120 9.331567 9.188262 28 C 8.636356 8.996419 9.002723 9.223568 9.150606 29 C 7.811302 8.161141 8.023277 8.114817 8.038882 30 C 6.503709 6.954185 6.912180 6.977227 6.801478 31 C 10.003367 10.292219 10.215312 10.439657 10.434597 32 H 5.542337 6.151417 6.820992 6.422973 5.614785 33 H 5.553302 6.154437 6.026927 4.910651 3.901642 34 H 1.082997 2.110183 3.400527 3.842311 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391684 4.383885 3.707716 2.727291 37 H 5.540313 6.346037 7.181664 7.589432 7.141489 38 H 7.142931 7.748338 8.297438 8.704464 8.420744 39 H 9.176970 9.611952 9.914295 10.307653 10.173969 40 H 8.327641 8.601248 8.286390 8.284463 8.271973 41 H 5.986572 6.428031 6.240974 6.155327 5.961807 42 H 4.316298 5.255776 5.275264 4.260734 2.959183 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462697 10.891157 33 H 5.004233 6.456263 8.791104 8.601131 9.774771 34 H 2.957804 3.053301 4.256111 4.662587 6.006892 35 H 4.884527 5.290017 6.706007 6.302897 7.011554 36 H 1.085515 2.132786 4.487765 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202067 7.348247 43 H 3.088173 4.117982 6.093896 6.143297 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614564 12.742848 11.368121 33 H 11.064289 12.184792 12.158890 11.007431 9.758442 34 H 6.903702 8.188298 8.664641 7.980478 6.655704 35 H 8.074174 8.937241 8.865945 7.917909 6.933966 36 H 6.279593 7.341872 7.314928 6.218889 4.926344 37 H 2.908178 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626659 9.738879 9.746295 8.644195 7.374248 43 H 8.543054 9.754983 9.981950 9.051317 7.732986 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061703 5.527234 6.130968 0.000000 35 H 9.992770 7.849658 7.017697 4.186072 0.000000 36 H 8.633577 6.862096 4.857739 3.968876 5.133720 37 H 6.629223 9.746042 9.767426 4.952509 7.506912 38 H 4.585856 11.765859 11.286048 6.767912 8.399146 39 H 2.674226 14.043832 13.169395 8.954197 9.822219 40 H 2.674246 13.218537 11.182854 8.615154 8.125714 41 H 4.599750 10.742141 8.866528 6.285815 6.313383 42 H 11.054006 5.194373 2.568139 4.800214 6.249703 43 H 11.343286 4.809713 3.514591 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639111 2.235959 0.000000 39 H 8.346254 4.693898 2.458677 0.000000 40 H 6.533030 6.343162 4.959136 4.302033 0.000000 41 H 4.109021 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871632 10.715886 8.898270 43 H 3.242775 6.967333 8.596808 10.638565 9.472997 41 42 43 41 H 0.000000 42 H 6.538661 0.000000 43 H 7.079696 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674030136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000002 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2654 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1930 59. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000471 -0.000000086 -0.000001087 2 9 0.000000266 0.000002095 -0.000000056 3 9 0.000000594 0.000001104 0.000001069 4 8 -0.000000251 0.000000750 -0.000000833 5 1 -0.000000230 0.000001195 -0.000000985 6 7 0.000000376 0.000002253 0.000000220 7 7 -0.000000057 0.000001659 -0.000000598 8 7 0.000000189 0.000001333 -0.000000089 9 7 -0.000000077 -0.000000745 -0.000000055 10 7 -0.000000185 -0.000003576 0.000000703 11 6 0.000000114 0.000002240 -0.000000463 12 6 0.000000364 0.000001658 0.000000325 13 6 0.000000104 0.000000597 -0.000000022 14 6 -0.000000027 0.000000586 -0.000000234 15 6 0.000000170 0.000000936 0.000000194 16 6 0.000000136 0.000001287 -0.000000091 17 6 0.000000323 0.000001602 0.000000204 18 6 0.000000622 0.000001671 0.000000923 19 6 0.000000627 0.000001383 0.000001179 20 6 0.000000472 0.000001095 0.000000882 21 6 -0.000000001 0.000000123 0.000000071 22 6 -0.000000131 -0.000000206 -0.000000311 23 6 -0.000000529 -0.000000723 -0.000001066 24 6 -0.000000305 -0.000000995 -0.000000436 25 6 -0.000000297 -0.000001571 -0.000000219 26 6 -0.000000486 -0.000001842 -0.000000601 27 6 -0.000000487 -0.000002462 -0.000000417 28 6 -0.000000229 -0.000002588 0.000000253 29 6 0.000000004 -0.000002272 0.000000634 30 6 -0.000000061 -0.000001764 0.000000452 31 6 -0.000000233 -0.000003100 0.000000555 32 1 0.000000054 0.000002696 -0.000000769 33 1 0.000000514 0.000001368 0.000000832 34 1 -0.000000067 0.000001326 -0.000000632 35 1 0.000000658 0.000001633 0.000001156 36 1 0.000000162 -0.000000192 0.000000469 37 1 -0.000000692 -0.000000848 -0.000001459 38 1 -0.000000686 -0.000001695 -0.000001106 39 1 -0.000000635 -0.000002612 -0.000000691 40 1 0.000000147 -0.000002457 0.000001188 41 1 0.000000095 -0.000001538 0.000000774 42 1 0.000000238 0.000000399 0.000000477 43 1 -0.000000095 0.000000283 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.77D-11 DEPred=-2.50D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.06756028D-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: 0.51897 0.48103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12835 -0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00001 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00001 0.00001 1.64378 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82764 0.00000 0.00000 -0.00002 -0.00001 -0.82766 D21 -2.98106 0.00000 0.00000 -0.00002 -0.00001 -2.98107 D22 1.22520 0.00000 0.00000 -0.00002 -0.00001 1.22519 D23 2.30570 0.00000 0.00000 -0.00002 -0.00002 2.30568 D24 0.15228 0.00000 0.00000 -0.00002 -0.00002 0.15227 D25 -1.92464 0.00000 0.00000 -0.00002 -0.00002 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13969 D30 1.20837 0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00001 -0.00001 -2.96569 D34 0.81832 0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 0.00000 0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00001 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00001 -0.00000 0.07448 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00002 -0.00001 -2.86869 D48 0.28797 -0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00001 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00002 -0.00001 2.30127 D52 -0.82525 0.00000 0.00000 -0.00002 -0.00001 -0.82527 D53 0.05977 -0.00000 -0.00000 0.00002 0.00002 0.05979 D54 3.06511 -0.00000 -0.00000 0.00002 0.00001 3.06513 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00001 0.00001 0.51899 D57 1.22669 -0.00000 -0.00001 0.00002 0.00002 1.22671 D58 -2.05116 -0.00000 -0.00000 0.00002 0.00002 -2.05114 D59 -0.20718 -0.00000 -0.00000 0.00001 0.00000 -0.20717 D60 -2.55908 -0.00000 -0.00000 0.00001 0.00001 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 0.00000 -0.00001 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 0.00001 0.00001 -0.11251 D76 3.01610 -0.00000 -0.00000 0.00002 0.00001 3.01611 D77 1.20741 -0.00000 -0.00000 0.00001 0.00001 1.20742 D78 -1.94716 -0.00000 -0.00000 0.00001 0.00001 -1.94715 D79 -2.72964 -0.00000 -0.00000 0.00001 0.00001 -2.72963 D80 0.39898 -0.00000 -0.00000 0.00001 0.00001 0.39899 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D83 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00000 -0.00001 -0.00001 -3.11802 D86 0.02458 -0.00000 -0.00000 -0.00001 -0.00001 0.02457 D87 0.02617 -0.00000 -0.00000 -0.00001 -0.00001 0.02616 D88 -3.11442 -0.00000 -0.00000 -0.00001 -0.00001 -3.11443 D89 -3.13901 -0.00000 -0.00000 0.00000 0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000021 0.000004 NO Predicted change in Energy=-9.528427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662881 5.297835 7.303298 2 9 0 -1.115648 7.886426 3.839925 3 9 0 3.871901 9.625122 3.880100 4 8 0 3.127784 5.625976 4.908654 5 1 0 3.270907 5.387738 3.971040 6 7 0 5.252005 7.466596 0.949467 7 7 0 4.356788 6.058977 2.460659 8 7 0 4.951646 7.099758 3.082288 9 7 0 2.052699 7.546128 8.478879 10 7 0 -0.381851 9.414932 15.449771 11 6 0 4.559810 6.325030 1.182938 12 6 0 5.477006 7.928104 2.168034 13 6 0 4.940477 7.187576 4.534553 14 6 0 3.542876 6.931882 5.064717 15 6 0 2.414165 8.001717 4.925918 16 6 0 1.062406 7.494072 4.595327 17 6 0 0.109811 8.335941 4.151151 18 6 0 0.327176 9.769178 4.247217 19 6 0 1.611812 10.168339 4.193350 20 6 0 2.643340 9.340767 4.360072 21 6 0 3.073904 7.582641 6.296119 22 6 0 2.299773 6.919796 7.366343 23 6 0 1.022812 5.519417 8.877779 24 6 0 1.327085 6.766028 9.352726 25 6 0 0.954275 7.320373 10.668117 26 6 0 0.241155 6.558299 11.603448 27 6 0 -0.105412 7.092056 12.834240 28 6 0 0.262326 8.406728 13.145949 29 6 0 0.975521 9.178434 12.222351 30 6 0 1.316551 8.633886 10.993314 31 6 0 -0.094594 8.965132 14.422033 32 1 0 4.195702 5.673644 0.401725 33 1 0 5.998572 8.836141 2.433822 34 1 0 0.841137 6.442112 4.726865 35 1 0 -0.509883 10.399842 4.541605 36 1 0 3.695309 8.382432 6.686672 37 1 0 0.469833 4.725176 9.357371 38 1 0 -0.047401 5.538248 11.375016 39 1 0 -0.657062 6.498813 13.554631 40 1 0 1.257244 10.195676 12.470139 41 1 0 1.868308 9.222215 10.270091 42 1 0 5.320288 8.165736 4.818319 43 1 0 5.591567 6.411082 4.944966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943354 5.282075 0.000000 4 O 2.826294 4.925295 4.195808 0.000000 5 H 3.701050 5.050000 4.280758 0.977937 0.000000 6 N 7.612917 7.005570 3.892625 4.855446 4.168490 7 N 5.593534 5.932074 3.868762 2.773197 1.977613 8 N 5.646222 6.164813 2.860038 2.972225 2.558472 9 N 2.566861 5.627977 5.364744 4.193960 5.144249 10 N 9.353953 11.733001 12.328660 11.738351 12.701268 11 C 6.848805 6.458201 4.317234 4.052201 3.211433 12 C 6.916415 6.801473 2.896101 4.281312 3.817220 13 C 4.688252 6.135760 2.740765 2.421653 2.518815 14 C 3.348990 4.910511 2.960594 1.379148 1.911669 15 C 3.677953 3.694895 2.419540 2.480664 2.911818 16 C 3.537956 2.338481 3.598080 2.802453 3.115101 17 C 4.645228 1.341892 3.986073 4.126244 4.326301 18 C 5.578230 2.406737 3.566595 5.044505 5.285721 19 C 5.778944 3.573664 2.345466 4.841786 5.065192 20 C 5.095996 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865955 3.262771 2.399271 3.203498 22 C 1.743664 5.003509 4.684470 2.898243 3.849466 23 C 1.713995 5.962861 7.067595 4.494020 5.398829 24 C 2.543326 6.132960 6.678333 4.928693 5.885633 25 C 3.989334 7.157457 7.739611 6.384868 7.345250 26 C 4.701209 7.992316 9.068507 7.349975 8.294773 27 C 6.077616 9.085664 10.119884 8.684346 9.636417 28 C 6.764861 9.421868 10.018456 9.154041 10.116561 29 C 6.303063 8.735407 8.842042 8.410848 9.366019 30 C 4.986522 7.592448 7.623003 7.025039 7.979306 31 C 8.198425 10.685839 11.282775 10.584804 11.547623 32 H 7.361258 6.702840 5.274288 4.631968 3.698243 33 H 7.418195 7.313769 2.690156 4.967029 4.657755 34 H 2.936433 2.588767 4.475946 2.434724 2.754407 35 H 6.195024 2.678911 4.498645 6.013081 6.304055 36 H 3.745094 5.612067 3.074461 3.328886 4.064845 37 H 2.443465 6.553584 8.098397 5.259965 6.107173 38 H 4.422868 7.964464 9.393468 7.204398 8.114967 39 H 6.775224 9.824016 11.130223 9.478388 10.416748 40 H 7.130893 9.243584 8.997262 9.030899 9.970245 41 H 4.923903 7.213554 6.708853 6.577555 7.506567 42 H 5.270351 6.515868 2.260063 3.356429 3.554591 43 H 4.715466 6.955896 3.797531 2.586105 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613579 6.142177 0.000000 10 N 15.677856 14.227936 13.666047 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411361 12 C 1.322316 2.198671 1.340903 7.190171 14.592512 13 C 3.609396 2.432173 1.454960 4.901585 12.346266 14 C 4.488020 2.864531 2.437794 3.775504 11.376219 15 C 4.914453 3.691277 3.263635 3.600244 10.980272 16 C 5.553898 4.179625 4.191773 4.008163 11.117308 17 C 6.119534 5.106775 5.110185 4.809142 11.360667 18 C 6.358536 5.761524 5.465216 5.081964 11.230558 19 C 5.574334 5.236791 4.669598 5.043424 11.456409 20 C 4.685069 4.160988 3.461666 4.531463 11.495159 21 C 5.774450 4.321817 3.753372 2.410111 9.954340 22 C 7.084558 5.388698 5.041621 1.300413 8.874605 23 C 9.194330 7.251617 7.177808 2.308104 7.767831 24 C 9.301105 7.561720 7.250325 1.377926 6.863753 25 C 10.627512 8.973883 8.577438 2.459728 5.388565 26 C 11.808511 10.038842 9.751516 3.744386 4.831427 27 C 13.041856 11.339738 10.985192 4.881884 3.509013 28 C 13.211166 11.681267 11.179229 5.072239 2.595965 29 C 12.177710 10.791414 10.181906 4.223543 3.509220 30 C 10.850310 9.416974 8.840350 2.836814 4.832661 31 C 14.571951 13.089500 12.551254 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167712 33 H 2.153213 3.226270 2.128753 7.333264 14.507230 34 H 5.896953 4.200272 4.475871 4.094429 11.194377 35 H 7.396400 6.845286 6.545874 5.496602 10.953288 36 H 6.014780 4.867770 4.026812 2.570910 9.720144 37 H 10.053726 8.028206 8.068578 3.351863 7.735406 38 H 11.853030 9.956597 9.808065 4.102391 5.634196 39 H 13.955065 12.182298 11.894903 5.848327 3.488703 40 H 12.495274 11.265396 10.552964 4.856234 3.489183 41 H 10.070037 8.785548 8.104092 2.460022 5.650614 42 H 3.932109 3.305349 2.070268 4.945781 12.128588 43 H 4.146496 2.796505 2.086466 5.128397 12.452139 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622719 1.516490 0.000000 15 C 4.628712 4.122176 2.682955 1.561346 0.000000 16 C 5.024230 5.056563 3.890639 2.586333 1.481298 17 C 5.714591 5.736364 4.980068 3.819938 2.453980 18 C 6.258367 5.850923 5.294316 4.365695 2.817814 19 C 5.703008 4.905128 4.481225 3.868197 2.423773 20 C 4.781392 3.851014 3.153334 2.666161 1.471652 21 C 5.471209 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881245 2.615900 2.671949 23 C 8.507052 8.406087 6.082307 4.783850 4.869792 24 C 8.797183 8.378071 6.037309 4.829519 4.722849 25 C 10.196039 9.647582 7.316287 6.184648 5.963921 26 C 11.282386 10.877387 8.511692 7.334571 7.169019 27 C 12.574000 12.067739 9.713646 8.584937 8.349689 28 C 12.880818 12.162919 9.875605 8.845535 8.506665 29 C 11.952309 11.086748 8.876184 7.929063 7.529429 30 C 10.587399 9.782284 7.545876 6.557561 6.198201 31 C 14.279610 13.501061 11.237167 10.243274 9.869055 32 H 1.080357 3.137543 4.463961 4.873689 5.390930 33 H 3.152845 1.080373 2.872351 4.071640 4.444635 34 H 5.138254 5.499734 4.171006 2.766481 2.224052 35 H 7.320282 6.898273 6.326542 5.359594 3.801152 36 H 5.938969 4.878416 2.758576 2.181300 2.210550 37 H 9.279483 9.328296 7.022083 5.721890 5.844136 38 H 11.212666 10.999955 8.625031 7.392712 7.329315 39 H 13.427761 13.012466 10.638076 9.481860 9.281479 40 H 12.381024 11.361410 9.251400 8.409325 7.941486 41 H 9.910309 8.963300 6.817212 5.928383 5.508881 42 H 4.145181 2.665529 1.087004 2.177682 2.912736 43 H 3.901895 3.166360 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735531 4.064906 3.639393 2.650409 22 C 3.088592 4.139911 4.662518 4.592843 3.875152 23 C 4.715954 5.577400 6.323487 6.625954 6.135022 24 C 4.820057 5.568012 6.007075 6.186756 5.769610 25 C 6.076236 6.649461 6.900570 7.103933 6.835668 26 C 7.117857 7.662505 8.026910 8.355874 8.122753 27 C 8.330973 8.774372 9.005059 9.331524 9.188245 28 C 8.636331 8.996369 9.002662 9.223525 9.150589 29 C 7.811282 8.161098 8.023223 8.114779 8.038868 30 C 6.503692 6.954149 6.912133 6.977194 6.801466 31 C 10.003340 10.292165 10.215247 10.439611 10.434579 32 H 5.542364 6.151466 6.821049 6.423021 5.614814 33 H 5.553286 6.154423 6.026914 4.910637 3.901624 34 H 1.082997 2.110184 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477799 4.391677 4.383872 3.707706 2.727290 37 H 5.540307 6.346020 7.181643 7.589417 7.141485 38 H 7.142906 7.748292 8.297386 8.704427 8.420729 39 H 9.176941 9.611897 9.914231 10.307608 10.173951 40 H 8.327622 8.601207 8.286337 8.284425 8.271959 41 H 5.986560 6.428003 6.240936 6.155300 5.961799 42 H 4.316296 5.255773 5.275258 4.260727 2.959178 43 H 4.669948 5.863862 6.283111 5.524524 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296553 7.324845 9.051768 9.462700 10.891160 33 H 5.004226 6.456257 8.791099 8.601127 9.774768 34 H 2.957805 3.053301 4.256108 4.662580 6.006881 35 H 4.884513 5.289993 6.705975 6.302851 7.011493 36 H 1.085515 2.132787 4.487766 3.915239 4.949055 37 H 4.931284 3.482704 1.080099 2.213590 2.947504 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751387 4.143465 6.476921 6.202072 7.348254 43 H 3.088170 4.117981 6.093899 6.143301 7.421977 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912165 13.231739 13.614568 12.742854 11.368127 33 H 11.064287 12.184791 12.158889 11.007429 9.758439 34 H 6.903685 8.188279 8.664624 7.980466 6.655695 35 H 8.074103 8.937160 8.865864 7.917836 6.933903 36 H 6.279596 7.341876 7.314932 6.218892 4.926346 37 H 2.908177 4.245190 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626669 9.738890 9.746306 8.644203 7.374255 43 H 8.543065 9.754995 9.981961 9.051323 7.732990 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061685 5.527250 6.130951 0.000000 35 H 9.992682 7.849719 7.017685 4.186073 0.000000 36 H 8.633581 6.862105 4.857736 3.968877 5.133702 37 H 6.629223 9.746040 9.767421 4.952507 7.506882 38 H 4.585856 11.765857 11.286047 6.767894 8.399077 39 H 2.674227 14.043831 13.169395 8.954176 9.822135 40 H 2.674246 13.218545 11.182852 8.615143 8.125643 41 H 4.599750 10.742149 8.866524 6.285810 6.313331 42 H 11.054017 5.194374 2.568139 4.800212 6.249695 43 H 11.343298 4.809708 3.514599 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639114 2.235958 0.000000 39 H 8.346258 4.693897 2.458677 0.000000 40 H 6.533032 6.343162 4.959136 4.302033 0.000000 41 H 4.109022 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481133 8.871644 10.715899 8.898277 43 H 3.242769 6.967335 8.596822 10.638581 9.473001 41 42 43 41 H 0.000000 42 H 6.538664 0.000000 43 H 7.079695 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276422 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3677604023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000011 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3285 2680. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000402 -0.000000030 -0.000001204 2 9 0.000000182 0.000002010 -0.000000150 3 9 0.000000568 0.000001140 0.000001106 4 8 -0.000000193 0.000000765 -0.000000954 5 1 -0.000000228 0.000001164 -0.000000944 6 7 0.000000434 0.000002185 0.000000170 7 7 -0.000000154 0.000001718 -0.000000564 8 7 0.000000142 0.000001310 -0.000000037 9 7 -0.000000080 -0.000000751 -0.000000088 10 7 -0.000000161 -0.000003559 0.000000742 11 6 0.000000138 0.000002338 -0.000000486 12 6 0.000000441 0.000001552 0.000000339 13 6 0.000000031 0.000000633 0.000000027 14 6 -0.000000041 0.000000535 -0.000000156 15 6 0.000000122 0.000000968 0.000000214 16 6 0.000000158 0.000001287 -0.000000044 17 6 0.000000382 0.000001715 0.000000326 18 6 0.000000529 0.000001502 0.000000830 19 6 0.000000751 0.000001446 0.000001100 20 6 0.000000500 0.000001128 0.000000897 21 6 0.000000058 0.000000089 0.000000119 22 6 -0.000000209 -0.000000285 -0.000000329 23 6 -0.000000499 -0.000000745 -0.000001044 24 6 -0.000000324 -0.000000961 -0.000000458 25 6 -0.000000290 -0.000001494 -0.000000154 26 6 -0.000000524 -0.000001880 -0.000000605 27 6 -0.000000382 -0.000002058 -0.000000223 28 6 -0.000000270 -0.000002649 0.000000334 29 6 -0.000000178 -0.000002395 0.000000886 30 6 -0.000000080 -0.000001793 0.000000430 31 6 -0.000000164 -0.000003258 0.000000224 32 1 0.000000017 0.000002723 -0.000000788 33 1 0.000000523 0.000001372 0.000000829 34 1 -0.000000087 0.000001322 -0.000000624 35 1 0.000000668 0.000001658 0.000001142 36 1 0.000000161 -0.000000164 0.000000466 37 1 -0.000000715 -0.000000840 -0.000001451 38 1 -0.000000641 -0.000001724 -0.000001132 39 1 -0.000000580 -0.000002619 -0.000000715 40 1 0.000000134 -0.000002497 0.000001155 41 1 0.000000098 -0.000001525 0.000000697 42 1 0.000000254 0.000000408 0.000000468 43 1 -0.000000085 0.000000256 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000074 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= 5.91D-11 DEPred=-9.53D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.31151117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34597 0.65403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00001 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00001 -0.00001 -0.00001 1.64377 D7 2.86327 0.00000 -0.00001 -0.00001 -0.00002 2.86325 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00001 0.00002 -0.82763 D21 -2.98107 0.00000 0.00001 0.00001 0.00002 -2.98105 D22 1.22519 0.00000 0.00001 0.00001 0.00002 1.22521 D23 2.30568 0.00000 0.00001 0.00002 0.00003 2.30571 D24 0.15227 0.00000 0.00001 0.00001 0.00003 0.15229 D25 -1.92466 0.00000 0.00001 0.00001 0.00002 -1.92463 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59490 -0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48578 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00001 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 0.00001 0.00002 -2.86867 D48 0.28796 0.00000 0.00001 0.00001 0.00002 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30127 0.00000 0.00001 0.00002 0.00002 2.30129 D52 -0.82527 0.00000 0.00001 0.00001 0.00002 -0.82524 D53 0.05979 -0.00000 -0.00001 -0.00002 -0.00003 0.05976 D54 3.06513 -0.00000 -0.00001 -0.00002 -0.00003 3.06510 D55 -2.48635 0.00000 -0.00001 -0.00001 -0.00002 -2.48637 D56 0.51899 -0.00000 -0.00001 -0.00001 -0.00001 0.51897 D57 1.22671 -0.00000 -0.00001 -0.00002 -0.00003 1.22667 D58 -2.05114 -0.00000 -0.00001 -0.00002 -0.00003 -2.05117 D59 -0.20717 0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00001 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11251 0.00000 -0.00001 -0.00001 -0.00002 -0.11252 D76 3.01611 -0.00000 -0.00001 -0.00002 -0.00002 3.01609 D77 1.20742 -0.00000 -0.00000 -0.00001 -0.00001 1.20740 D78 -1.94715 -0.00000 -0.00001 -0.00001 -0.00002 -1.94717 D79 -2.72963 0.00000 -0.00000 -0.00001 -0.00001 -2.72965 D80 0.39899 -0.00000 -0.00001 -0.00001 -0.00002 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 0.00000 0.00001 -3.13710 D83 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D85 -3.11802 0.00000 0.00001 0.00000 0.00001 -3.11801 D86 0.02457 0.00000 0.00001 0.00000 0.00001 0.02458 D87 0.02616 0.00000 0.00001 0.00000 0.00001 0.02617 D88 -3.11443 0.00000 0.00001 -0.00000 0.00001 -3.11443 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.489844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662843 5.297850 7.303292 2 9 0 -1.115635 7.886392 3.839836 3 9 0 3.871907 9.625122 3.880124 4 8 0 3.127776 5.625978 4.908664 5 1 0 3.270897 5.387742 3.971049 6 7 0 5.252036 7.466606 0.949491 7 7 0 4.356767 6.059003 2.460667 8 7 0 4.951648 7.099766 3.082308 9 7 0 2.052680 7.546136 8.478882 10 7 0 -0.381786 9.414911 15.449811 11 6 0 4.559808 6.325057 1.182949 12 6 0 5.477038 7.928102 2.168062 13 6 0 4.940470 7.187577 4.534572 14 6 0 3.542865 6.931885 5.064726 15 6 0 2.414151 8.001718 4.925910 16 6 0 1.062402 7.494063 4.595300 17 6 0 0.109814 8.335920 4.151085 18 6 0 0.327169 9.769159 4.247128 19 6 0 1.611805 10.168328 4.193290 20 6 0 2.643333 9.340763 4.360056 21 6 0 3.073879 7.582650 6.296119 22 6 0 2.299745 6.919807 7.366342 23 6 0 1.022782 5.519430 8.877777 24 6 0 1.327064 6.766037 9.352729 25 6 0 0.954269 7.320376 10.668126 26 6 0 0.241162 6.558298 11.603463 27 6 0 -0.105387 7.092049 12.834263 28 6 0 0.262355 8.406718 13.145974 29 6 0 0.975537 9.178429 12.222370 30 6 0 1.316550 8.633888 10.993325 31 6 0 -0.094546 8.965116 14.422066 32 1 0 4.195690 5.673686 0.401730 33 1 0 5.998626 8.836124 2.433860 34 1 0 0.841133 6.442105 4.726852 35 1 0 -0.509901 10.399824 4.541481 36 1 0 3.695280 8.382444 6.686673 37 1 0 0.469799 4.725191 9.357369 38 1 0 -0.047396 5.538248 11.375031 39 1 0 -0.657026 6.498801 13.554659 40 1 0 1.257263 10.195670 12.470159 41 1 0 1.868298 9.222220 10.270097 42 1 0 5.320283 8.165735 4.818345 43 1 0 5.591554 6.411078 4.944987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943344 5.282081 0.000000 4 O 2.826295 4.925282 4.195806 0.000000 5 H 3.701049 5.049963 4.280756 0.977937 0.000000 6 N 7.612924 7.005537 3.892629 4.855455 4.168502 7 N 5.593532 5.932001 3.868740 2.773196 1.977615 8 N 5.646225 6.164783 2.860030 2.972228 2.558478 9 N 2.566861 5.628031 5.364732 4.193960 5.144247 10 N 9.353954 11.733133 12.328656 11.738348 12.701265 11 C 6.848807 6.458132 4.317220 4.052206 3.211441 12 C 6.916423 6.801464 2.896115 4.281321 3.817231 13 C 4.688253 6.135748 2.740758 2.421652 2.518817 14 C 3.348990 4.910505 2.960588 1.379148 1.911668 15 C 3.677949 3.694894 2.419538 2.480665 2.911811 16 C 3.537952 2.338481 3.598084 2.802447 3.115081 17 C 4.645232 1.341893 3.986077 4.126234 4.326270 18 C 5.578240 2.406737 3.566596 5.044500 5.285694 19 C 5.778951 3.573666 2.345466 4.841784 5.065174 20 C 5.095993 4.063946 1.349293 3.786197 4.021386 21 C 2.868054 4.865964 3.262756 2.399272 3.203496 22 C 1.743664 5.003533 4.684458 2.898243 3.849464 23 C 1.713995 5.962900 7.067586 4.494020 5.398828 24 C 2.543326 6.133022 6.678323 4.928692 5.885631 25 C 3.989335 7.157542 7.739602 6.384867 7.345248 26 C 4.701210 7.992411 9.068500 7.349973 8.294772 27 C 6.077616 9.085774 10.119879 8.684344 9.636416 28 C 6.764861 9.421984 10.018451 9.154039 10.116560 29 C 6.303063 8.735515 8.842034 8.410847 9.366017 30 C 4.986522 7.592540 7.622993 7.025038 7.979304 31 C 8.198426 10.685965 11.282770 10.584801 11.547621 32 H 7.361259 6.702747 5.274269 4.631973 3.698249 33 H 7.418206 7.313787 2.690192 4.967039 4.657768 34 H 2.936421 2.588764 4.475952 2.434719 2.754392 35 H 6.195043 2.678910 4.498644 6.013080 6.304030 36 H 3.745096 5.612080 3.074437 3.328886 4.064844 37 H 2.443465 6.553621 8.098388 5.259965 6.107173 38 H 4.422868 7.964551 9.393461 7.204396 8.114965 39 H 6.775224 9.824129 11.130218 9.478385 10.416747 40 H 7.130894 9.243694 8.997255 9.030898 9.970244 41 H 4.923903 7.213636 6.708841 6.577554 7.506565 42 H 5.270350 6.515869 2.260058 3.356428 3.554594 43 H 4.715470 6.955881 3.797525 2.586098 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613569 6.142172 0.000000 10 N 15.677855 14.227925 13.666036 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810721 15.411355 12 C 1.322316 2.198671 1.340903 7.190172 14.592507 13 C 3.609396 2.432174 1.454960 4.901579 12.346249 14 C 4.488024 2.864521 2.437793 3.775502 11.376216 15 C 4.914454 3.691249 3.263630 3.600253 10.980294 16 C 5.553892 4.179581 4.191760 4.008187 11.117361 17 C 6.119507 5.106709 5.110158 4.809191 11.360770 18 C 6.358496 5.761454 5.465186 5.082023 11.230681 19 C 5.574300 5.236731 4.669572 5.043467 11.456496 20 C 4.685057 4.160948 3.461651 4.531477 11.495194 21 C 5.774450 4.321804 3.753369 2.410111 9.954339 22 C 7.084561 5.388689 5.041619 1.300413 8.874605 23 C 9.194336 7.251614 7.177807 2.308104 7.767831 24 C 9.301108 7.561713 7.250321 1.377926 6.863753 25 C 10.627514 8.973875 8.577432 2.459728 5.388565 26 C 11.808514 10.038835 9.751510 3.744386 4.831427 27 C 13.041859 11.339730 10.985185 4.881884 3.509013 28 C 13.211167 11.681256 11.179220 5.072239 2.595965 29 C 12.177709 10.791402 10.181897 4.223543 3.509220 30 C 10.850309 9.416963 8.840343 2.836814 4.832661 31 C 14.571951 13.089489 12.551243 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563816 16.167708 33 H 2.153213 3.226270 2.128753 7.333270 14.507227 34 H 5.896960 4.200244 4.475866 4.094442 11.194415 35 H 7.396356 6.845215 6.545845 5.496679 10.953453 36 H 6.014774 4.867758 4.026807 2.570907 9.720136 37 H 10.053734 8.028205 8.068579 3.351863 7.735407 38 H 11.853035 9.956592 9.808060 4.102391 5.634196 39 H 13.955069 12.182291 11.894895 5.848327 3.488703 40 H 12.495271 11.265383 10.552955 4.856234 3.489182 41 H 10.070034 8.785535 8.104084 2.460022 5.650614 42 H 3.932108 3.305348 2.070268 4.945772 12.128565 43 H 4.146492 2.796515 2.086467 5.128392 12.452113 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058399 3.622725 1.516490 0.000000 15 C 4.628692 4.122187 2.682957 1.561348 0.000000 16 C 5.024198 5.056569 3.890634 2.586330 1.481297 17 C 5.714529 5.736357 4.980060 3.819934 2.453979 18 C 6.258295 5.850911 5.294311 4.365694 2.817815 19 C 5.702947 4.905119 4.481224 3.868199 2.423776 20 C 4.781356 3.851018 3.153333 2.666161 1.471651 21 C 5.471200 4.789088 2.596785 1.469616 1.577444 22 C 6.610292 6.175271 3.881244 2.615900 2.671952 23 C 8.507054 8.406092 6.082304 4.783849 4.869796 24 C 8.797180 8.378073 6.037303 4.829518 4.722857 25 C 10.196036 9.647583 7.316277 6.184646 5.963935 26 C 11.282385 10.877387 8.511681 7.334568 7.169034 27 C 12.573998 12.067738 9.713633 8.584934 8.349707 28 C 12.880814 12.162917 9.875591 8.845532 8.506685 29 C 11.952302 11.086746 8.876171 7.929060 7.529447 30 C 10.587393 9.782283 7.545866 6.557559 6.198216 31 C 14.279605 13.501058 11.237151 10.243270 9.869076 32 H 1.080357 3.137543 4.463961 4.873682 5.390902 33 H 3.152845 1.080373 2.872350 4.071652 4.444661 34 H 5.138239 5.499747 4.171003 2.766478 2.224051 35 H 7.320206 6.898259 6.326541 5.359599 3.801155 36 H 5.938958 4.878415 2.758576 2.181299 2.210549 37 H 9.279487 9.328302 7.022080 5.721889 5.844139 38 H 11.212668 10.999957 8.625020 7.392709 7.329328 39 H 13.427761 13.012465 10.638061 9.481857 9.281497 40 H 12.381015 11.361407 9.251388 8.409322 7.941505 41 H 9.910300 8.963299 6.817204 5.928381 5.508894 42 H 4.145180 2.665529 1.087004 2.177683 2.912744 43 H 3.901900 3.166352 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759556 2.369700 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064923 3.639407 2.650410 22 C 3.088602 4.139934 4.662548 4.592865 3.875157 23 C 4.715968 5.577432 6.323526 6.625981 6.135029 24 C 4.820082 5.568063 6.007136 6.186798 5.769624 25 C 6.076271 6.649531 6.900652 7.103991 6.835689 26 C 7.117896 7.662580 8.026998 8.355935 8.122776 27 C 8.331017 8.774458 9.005160 9.331595 9.188273 28 C 8.636378 8.996461 9.002772 9.223602 9.150620 29 C 7.811326 8.161185 8.023330 8.114854 8.038897 30 C 6.503730 6.954225 6.912227 6.977260 6.801491 31 C 10.003391 10.292264 10.215365 10.439694 10.434612 32 H 5.542319 6.151385 6.820956 6.422943 5.614768 33 H 5.553311 6.154444 6.026933 4.910659 3.901652 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391689 4.383893 3.707722 2.727290 37 H 5.540318 6.346050 7.181679 7.589442 7.141491 38 H 7.142941 7.748360 8.297464 8.704481 8.420749 39 H 9.176987 9.611985 9.914334 10.307679 10.173979 40 H 8.327668 8.601297 8.286448 8.284504 8.271990 41 H 5.986594 6.428072 6.241024 6.155363 5.961822 42 H 4.316300 5.255777 5.275267 4.260738 2.959187 43 H 4.669941 5.863853 6.283108 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296541 7.324838 9.051769 9.462696 10.891156 33 H 5.004237 6.456267 8.791107 8.601133 9.774772 34 H 2.957803 3.053302 4.256113 4.662595 6.006904 35 H 4.884537 5.290035 6.706029 6.302932 7.011603 36 H 1.085515 2.132786 4.487765 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213589 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143462 6.476915 6.202062 7.348240 43 H 3.088175 4.117982 6.093895 6.143293 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231738 13.614563 12.742847 11.368119 33 H 11.064290 12.184792 12.158889 11.007430 9.758441 34 H 6.903712 8.188311 8.664658 7.980496 6.655720 35 H 8.074219 8.937295 8.866011 7.917979 6.934028 36 H 6.279591 7.341870 7.314925 6.218885 4.926341 37 H 2.908178 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626653 9.738872 9.746286 8.644185 7.374240 43 H 8.543048 9.754975 9.981940 9.051306 7.732977 31 32 33 34 35 31 C 0.000000 32 H 15.026957 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061721 5.527224 6.130977 0.000000 35 H 9.992840 7.849618 7.017703 4.186072 0.000000 36 H 8.633573 6.862091 4.857741 3.968875 5.133733 37 H 6.629224 9.746044 9.767429 4.952511 7.506933 38 H 4.585856 11.765860 11.286049 6.767918 8.399181 39 H 2.674226 14.043832 13.169395 8.954210 9.822271 40 H 2.674246 13.218535 11.182852 8.615173 8.125792 41 H 4.599750 10.742138 8.866527 6.285831 6.313448 42 H 11.053996 5.194373 2.568140 4.800214 6.249708 43 H 11.343274 4.809716 3.514586 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639110 2.235959 0.000000 39 H 8.346252 4.693898 2.458677 0.000000 40 H 6.533026 6.343162 4.959136 4.302033 0.000000 41 H 4.109017 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481128 8.871628 10.715879 8.898259 43 H 3.242778 6.967331 8.596805 10.638558 9.472984 41 42 43 41 H 0.000000 42 H 6.538651 0.000000 43 H 7.079686 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637326 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670326436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000013 0.000008 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000506 -0.000000126 -0.000001040 2 9 0.000000300 0.000002115 -0.000000017 3 9 0.000000552 0.000001091 0.000001080 4 8 -0.000000279 0.000000773 -0.000000818 5 1 -0.000000238 0.000001197 -0.000000982 6 7 0.000000269 0.000002249 0.000000051 7 7 0.000000109 0.000001712 -0.000000615 8 7 0.000000149 0.000001225 0.000000012 9 7 -0.000000116 -0.000000668 -0.000000004 10 7 -0.000000234 -0.000003542 0.000000732 11 6 0.000000130 0.000002239 -0.000000429 12 6 0.000000304 0.000001647 0.000000372 13 6 0.000000077 0.000000580 -0.000000026 14 6 0.000000034 0.000000720 -0.000000257 15 6 0.000000317 0.000000843 0.000000231 16 6 0.000000108 0.000001328 -0.000000165 17 6 0.000000233 0.000001707 0.000000149 18 6 0.000000666 0.000001732 0.000000952 19 6 0.000000565 0.000001277 0.000001282 20 6 0.000000488 0.000001115 0.000000802 21 6 0.000000039 0.000000147 -0.000000041 22 6 -0.000000101 -0.000000215 -0.000000312 23 6 -0.000000537 -0.000000720 -0.000001082 24 6 -0.000000307 -0.000001062 -0.000000409 25 6 -0.000000280 -0.000001597 -0.000000262 26 6 -0.000000498 -0.000001874 -0.000000549 27 6 -0.000000490 -0.000002476 -0.000000441 28 6 -0.000000237 -0.000002487 0.000000333 29 6 -0.000000019 -0.000002296 0.000000641 30 6 -0.000000043 -0.000001689 0.000000489 31 6 -0.000000168 -0.000003188 0.000000412 32 1 0.000000069 0.000002690 -0.000000763 33 1 0.000000533 0.000001437 0.000000849 34 1 -0.000000079 0.000001222 -0.000000623 35 1 0.000000690 0.000001585 0.000001177 36 1 0.000000151 -0.000000215 0.000000478 37 1 -0.000000682 -0.000000845 -0.000001473 38 1 -0.000000683 -0.000001691 -0.000001103 39 1 -0.000000638 -0.000002619 -0.000000706 40 1 0.000000141 -0.000002461 0.000001165 41 1 0.000000095 -0.000001542 0.000000778 42 1 0.000000228 0.000000368 0.000000469 43 1 -0.000000111 0.000000311 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000046 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -4.50D-11 DEPred=-4.49D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.88847836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85492 0.14508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64377 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86325 -0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82763 -0.00000 -0.00000 -0.00001 -0.00002 -0.82765 D21 -2.98105 -0.00000 -0.00000 -0.00001 -0.00002 -2.98107 D22 1.22521 -0.00000 -0.00000 -0.00001 -0.00002 1.22519 D23 2.30571 -0.00000 -0.00000 -0.00002 -0.00002 2.30569 D24 0.15229 -0.00000 -0.00000 -0.00002 -0.00002 0.15227 D25 -1.92463 -0.00000 -0.00000 -0.00002 -0.00002 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00001 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00001 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 -0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00001 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00000 -0.00001 -0.00002 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00002 2.30128 D52 -0.82524 -0.00000 -0.00000 -0.00001 -0.00002 -0.82526 D53 0.05976 0.00000 0.00000 0.00002 0.00002 0.05978 D54 3.06510 0.00000 0.00000 0.00002 0.00002 3.06512 D55 -2.48637 -0.00000 0.00000 0.00001 0.00001 -2.48636 D56 0.51897 0.00000 0.00000 0.00001 0.00001 0.51898 D57 1.22667 0.00000 0.00000 0.00002 0.00002 1.22670 D58 -2.05117 0.00000 0.00000 0.00002 0.00002 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11252 0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01609 0.00000 0.00000 0.00001 0.00002 3.01611 D77 1.20740 0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94717 0.00000 0.00000 0.00001 0.00001 -1.94716 D79 -2.72965 -0.00000 0.00000 0.00001 0.00001 -2.72964 D80 0.39897 0.00000 0.00000 0.00001 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D83 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00000 0.00000 -0.00000 -3.11801 D86 0.02458 -0.00000 -0.00000 0.00000 0.00000 0.02458 D87 0.02617 -0.00000 -0.00000 0.00000 0.00000 0.02617 D88 -3.11443 0.00000 -0.00000 0.00001 0.00000 -3.11442 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000027 0.000004 NO Predicted change in Energy=-1.857883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662869 5.297839 7.303296 2 9 0 -1.115643 7.886421 3.839901 3 9 0 3.871905 9.625121 3.880109 4 8 0 3.127781 5.625976 4.908656 5 1 0 3.270903 5.387738 3.971042 6 7 0 5.252011 7.466599 0.949473 7 7 0 4.356782 6.058983 2.460660 8 7 0 4.951647 7.099759 3.082293 9 7 0 2.052695 7.546130 8.478880 10 7 0 -0.381836 9.414927 15.449780 11 6 0 4.559807 6.325037 1.182940 12 6 0 5.477014 7.928103 2.168041 13 6 0 4.940476 7.187574 4.534558 14 6 0 3.542874 6.931882 5.064720 15 6 0 2.414162 8.001717 4.925916 16 6 0 1.062406 7.494071 4.595320 17 6 0 0.109813 8.335938 4.151134 18 6 0 0.327177 9.769176 4.247194 19 6 0 1.611813 10.168337 4.193336 20 6 0 2.643341 9.340766 4.360070 21 6 0 3.073898 7.582642 6.296119 22 6 0 2.299766 6.919798 7.366343 23 6 0 1.022802 5.519421 8.877778 24 6 0 1.327079 6.766030 9.352726 25 6 0 0.954273 7.320373 10.668119 26 6 0 0.241164 6.558296 11.603455 27 6 0 -0.105399 7.092051 12.834249 28 6 0 0.262333 8.406725 13.145955 29 6 0 0.975518 9.178435 12.222353 30 6 0 1.316544 8.633889 10.993314 31 6 0 -0.094583 8.965128 14.422040 32 1 0 4.195696 5.673657 0.401725 33 1 0 5.998586 8.836135 2.433833 34 1 0 0.841135 6.442111 4.726861 35 1 0 -0.509884 10.399840 4.541574 36 1 0 3.695303 8.382433 6.686673 37 1 0 0.469821 4.725181 9.357370 38 1 0 -0.047387 5.538243 11.375026 39 1 0 -0.657041 6.498805 13.554644 40 1 0 1.257236 10.195679 12.470138 41 1 0 1.868293 9.222221 10.270087 42 1 0 5.320288 8.165733 4.818327 43 1 0 5.591563 6.411078 4.944971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139649 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925292 4.195807 0.000000 5 H 3.701050 5.049990 4.280758 0.977937 0.000000 6 N 7.612918 7.005558 3.892626 4.855449 4.168493 7 N 5.593534 5.932054 3.868757 2.773197 1.977613 8 N 5.646223 6.164805 2.860036 2.972226 2.558474 9 N 2.566861 5.627992 5.364740 4.193960 5.144248 10 N 9.353953 11.733034 12.328657 11.738350 12.701266 11 C 6.848805 6.458180 4.317231 4.052202 3.211435 12 C 6.916417 6.801469 2.896104 4.281315 3.817223 13 C 4.688253 6.135757 2.740763 2.421653 2.518815 14 C 3.348990 4.910510 2.960592 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480664 2.911816 16 C 3.537955 2.338481 3.598081 2.802452 3.115095 17 C 4.645229 1.341892 3.986074 4.126241 4.326292 18 C 5.578233 2.406737 3.566595 5.044504 5.285714 19 C 5.778945 3.573664 2.345466 4.841786 5.065187 20 C 5.095995 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865957 3.262766 2.399271 3.203498 22 C 1.743664 5.003516 4.684467 2.898243 3.849465 23 C 1.713995 5.962872 7.067592 4.494020 5.398829 24 C 2.543326 6.132977 6.678330 4.928693 5.885632 25 C 3.989334 7.157480 7.739608 6.384867 7.345249 26 C 4.701209 7.992347 9.068505 7.349974 8.294773 27 C 6.077616 9.085698 10.119882 8.684345 9.636417 28 C 6.764861 9.421899 10.018454 9.154040 10.116561 29 C 6.303063 8.735431 8.842037 8.410848 9.366018 30 C 4.986522 7.592467 7.622998 7.025039 7.979305 31 C 8.198425 10.685871 11.282772 10.584803 11.547622 32 H 7.361258 6.702813 5.274283 4.631969 3.698245 33 H 7.418198 7.313771 2.690165 4.967031 4.657758 34 H 2.936430 2.588766 4.475948 2.434723 2.754402 35 H 6.195028 2.678911 4.498645 6.013081 6.304048 36 H 3.745095 5.612071 3.074454 3.328886 4.064845 37 H 2.443465 6.553594 8.098394 5.259965 6.107173 38 H 4.422868 7.964498 9.393467 7.204396 8.114966 39 H 6.775224 9.824053 11.130222 9.478387 10.416748 40 H 7.130893 9.243604 8.997257 9.030899 9.970245 41 H 4.923903 7.213566 6.708846 6.577555 7.506566 42 H 5.270351 6.515869 2.260062 3.356429 3.554592 43 H 4.715468 6.955892 3.797530 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142176 0.000000 10 N 15.677854 14.227933 13.666044 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592510 13 C 3.609396 2.432173 1.454960 4.901584 12.346262 14 C 4.488021 2.864528 2.437794 3.775503 11.376218 15 C 4.914452 3.691270 3.263633 3.600246 10.980276 16 C 5.553895 4.179613 4.191769 4.008170 11.117321 17 C 6.119525 5.106757 5.110177 4.809155 11.360693 18 C 6.358523 5.761505 5.465208 5.081979 11.230588 19 C 5.574323 5.236775 4.669591 5.043435 11.456430 20 C 4.685065 4.160978 3.461662 4.531466 11.495167 21 C 5.774450 4.321814 3.753371 2.410111 9.954339 22 C 7.084558 5.388696 5.041621 1.300413 8.874605 23 C 9.194331 7.251616 7.177808 2.308104 7.767831 24 C 9.301105 7.561719 7.250324 1.377926 6.863753 25 C 10.627512 8.973881 8.577436 2.459728 5.388564 26 C 11.808511 10.038841 9.751514 3.744386 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681264 11.179227 5.072239 2.595965 29 C 12.177709 10.791411 10.181904 4.223543 3.509220 30 C 10.850309 9.416972 8.840349 2.836814 4.832660 31 C 14.571950 13.089497 12.551251 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167710 33 H 2.153213 3.226270 2.128753 7.333265 14.507228 34 H 5.896953 4.200264 4.475869 4.094433 11.194387 35 H 7.396386 6.845267 6.545866 5.496622 10.953328 36 H 6.014778 4.867767 4.026811 2.570909 9.720142 37 H 10.053728 8.028206 8.068579 3.351863 7.735406 38 H 11.853031 9.956595 9.808062 4.102391 5.634195 39 H 13.955066 12.182296 11.894900 5.848327 3.488703 40 H 12.495272 11.265393 10.552963 4.856234 3.489183 41 H 10.070035 8.785545 8.104091 2.460022 5.650614 42 H 3.932109 3.305349 2.070268 4.945779 12.128582 43 H 4.146495 2.796507 2.086466 5.128396 12.452133 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122178 2.682956 1.561347 0.000000 16 C 5.024220 5.056563 3.890637 2.586332 1.481298 17 C 5.714573 5.736360 4.980066 3.819937 2.453980 18 C 6.258346 5.850918 5.294315 4.365695 2.817815 19 C 5.702991 4.905124 4.481225 3.868197 2.423774 20 C 4.781382 3.851014 3.153333 2.666161 1.471651 21 C 5.471206 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881245 2.615900 2.671950 23 C 8.507053 8.406088 6.082307 4.783850 4.869793 24 C 8.797182 8.378071 6.037308 4.829519 4.722851 25 C 10.196038 9.647582 7.316284 6.184647 5.963924 26 C 11.282385 10.877386 8.511688 7.334570 7.169024 27 C 12.573999 12.067738 9.713642 8.584936 8.349695 28 C 12.880816 12.162918 9.875602 8.845534 8.506670 29 C 11.952307 11.086748 8.876182 7.929062 7.529432 30 C 10.587397 9.782284 7.545875 6.557560 6.198203 31 C 14.279608 13.501059 11.237163 10.243272 9.869059 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872351 4.071643 4.444641 34 H 5.138248 5.499736 4.171005 2.766480 2.224052 35 H 7.320260 6.898267 6.326542 5.359596 3.801153 36 H 5.938966 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022083 5.721890 5.844136 38 H 11.212667 10.999955 8.625026 7.392711 7.329321 39 H 13.427760 13.012465 10.638071 9.481859 9.281485 40 H 12.381021 11.361410 9.251399 8.409324 7.941488 41 H 9.910306 8.963300 6.817213 5.928383 5.508880 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064910 3.639396 2.650409 22 C 3.088595 4.139917 4.662526 4.592848 3.875153 23 C 4.715958 5.577408 6.323497 6.625960 6.135023 24 C 4.820064 5.568026 6.007091 6.186766 5.769613 25 C 6.076245 6.649480 6.900591 7.103947 6.835673 26 C 7.117870 7.662530 8.026937 8.355892 8.122760 27 C 8.330987 8.774398 9.005089 9.331544 9.188254 28 C 8.636343 8.996393 9.002689 9.223543 9.150596 29 C 7.811291 8.161116 8.023246 8.114794 8.038873 30 C 6.503699 6.954164 6.912152 6.977206 6.801470 31 C 10.003353 10.292190 10.215276 10.439630 10.434586 32 H 5.542351 6.151443 6.821022 6.422999 5.614801 33 H 5.553291 6.154427 6.026917 4.910641 3.901630 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391680 4.383877 3.707709 2.727290 37 H 5.540309 6.346028 7.181652 7.589423 7.141486 38 H 7.142921 7.748318 8.297414 8.704446 8.420737 39 H 9.176957 9.611926 9.914264 10.307630 10.173960 40 H 8.327629 8.601223 8.286357 8.284438 8.271963 41 H 5.986563 6.428012 6.240948 6.155308 5.961800 42 H 4.316297 5.255774 5.275261 4.260730 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230513 32 H 6.296550 7.324843 9.051768 9.462699 10.891159 33 H 5.004229 6.456259 8.791101 8.601128 9.774769 34 H 2.957805 3.053302 4.256110 4.662585 6.006887 35 H 4.884519 5.290004 6.705989 6.302872 7.011521 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931284 3.482704 1.080099 2.213590 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143465 6.476920 6.202070 7.348251 43 H 3.088172 4.117981 6.093898 6.143299 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912165 13.231738 13.614566 12.742851 11.368124 33 H 11.064287 12.184791 12.158888 11.007430 9.758440 34 H 6.903696 8.188290 8.664633 7.980472 6.655699 35 H 8.074138 8.937199 8.865901 7.917867 6.933929 36 H 6.279594 7.341874 7.314930 6.218891 4.926345 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626664 9.738885 9.746301 8.644200 7.374253 43 H 8.543059 9.754989 9.981956 9.051322 7.732990 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061694 5.527241 6.130957 0.000000 35 H 9.992722 7.849691 7.017688 4.186072 0.000000 36 H 8.633579 6.862101 4.857737 3.968877 5.133710 37 H 6.629223 9.746041 9.767423 4.952508 7.506895 38 H 4.585855 11.765858 11.286046 6.767906 8.399113 39 H 2.674226 14.043831 13.169394 8.954189 9.822177 40 H 2.674246 13.218541 11.182853 8.615147 8.125670 41 H 4.599749 10.742145 8.866525 6.285811 6.313349 42 H 11.054012 5.194374 2.568139 4.800213 6.249699 43 H 11.343292 4.809710 3.514596 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639112 2.235959 0.000000 39 H 8.346255 4.693897 2.458677 0.000000 40 H 6.533032 6.343162 4.959136 4.302033 0.000000 41 H 4.109023 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481133 8.871637 10.715892 8.898275 43 H 3.242772 6.967335 8.596814 10.638572 9.473001 41 42 43 41 H 0.000000 42 H 6.538664 0.000000 43 H 7.079698 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676411120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 935 779. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000000048 -0.000001225 2 9 0.000000130 0.000001996 -0.000000160 3 9 0.000000631 0.000001149 0.000001086 4 8 -0.000000191 0.000000763 -0.000000923 5 1 -0.000000224 0.000001174 -0.000000955 6 7 0.000000473 0.000002172 0.000000296 7 7 -0.000000247 0.000001652 -0.000000579 8 7 0.000000180 0.000001400 -0.000000093 9 7 -0.000000075 -0.000000843 -0.000000098 10 7 -0.000000112 -0.000003620 0.000000650 11 6 0.000000136 0.000002327 -0.000000514 12 6 0.000000465 0.000001598 0.000000287 13 6 0.000000057 0.000000632 0.000000037 14 6 -0.000000071 0.000000445 -0.000000176 15 6 0.000000054 0.000001028 0.000000192 16 6 0.000000146 0.000001274 -0.000000018 17 6 0.000000521 0.000001665 0.000000339 18 6 0.000000551 0.000001504 0.000000843 19 6 0.000000724 0.000001494 0.000001049 20 6 0.000000440 0.000001074 0.000000971 21 6 -0.000000002 0.000000078 0.000000141 22 6 -0.000000199 -0.000000213 -0.000000274 23 6 -0.000000506 -0.000000712 -0.000001026 24 6 -0.000000301 -0.000000877 -0.000000444 25 6 -0.000000308 -0.000001505 -0.000000145 26 6 -0.000000477 -0.000001828 -0.000000716 27 6 -0.000000483 -0.000002435 -0.000000369 28 6 -0.000000208 -0.000002744 0.000000122 29 6 0.000000048 -0.000002222 0.000000609 30 6 -0.000000080 -0.000001904 0.000000362 31 6 -0.000000357 -0.000002953 0.000000863 32 1 0.000000022 0.000002716 -0.000000779 33 1 0.000000513 0.000001338 0.000000830 34 1 -0.000000077 0.000001378 -0.000000627 35 1 0.000000649 0.000001675 0.000001119 36 1 0.000000164 -0.000000161 0.000000461 37 1 -0.000000712 -0.000000850 -0.000001453 38 1 -0.000000672 -0.000001688 -0.000001113 39 1 -0.000000629 -0.000002610 -0.000000659 40 1 0.000000155 -0.000002453 0.000001218 41 1 0.000000093 -0.000001537 0.000000750 42 1 0.000000254 0.000000423 0.000000473 43 1 -0.000000071 0.000000248 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000085 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= 1.64D-11 DEPred=-1.86D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.77489419D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.19003 1.19003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00001 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00001 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00001 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00001 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00001 -0.00000 2.08575 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00001 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00001 0.00002 0.00001 -0.89810 D6 1.64378 -0.00000 -0.00001 0.00002 0.00001 1.64379 D7 2.86326 0.00000 -0.00001 0.00002 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00001 0.00000 0.00037 D20 -0.82765 0.00000 0.00002 -0.00003 -0.00001 -0.82767 D21 -2.98107 0.00000 0.00002 -0.00003 -0.00001 -2.98108 D22 1.22519 0.00000 0.00002 -0.00003 -0.00001 1.22518 D23 2.30569 0.00000 0.00002 -0.00004 -0.00002 2.30567 D24 0.15227 0.00000 0.00002 -0.00004 -0.00001 0.15226 D25 -1.92465 0.00000 0.00002 -0.00004 -0.00001 -1.92467 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00001 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 0.00001 0.00000 -3.13969 D30 1.20837 0.00000 0.00001 -0.00001 -0.00001 1.20837 D31 -1.29080 0.00000 0.00001 -0.00002 -0.00001 -1.29081 D32 -2.59489 -0.00000 0.00001 -0.00002 -0.00001 -2.59490 D33 -2.96569 0.00000 0.00001 -0.00001 -0.00001 -2.96570 D34 0.81832 0.00000 0.00001 -0.00002 -0.00001 0.81831 D35 -0.48577 0.00000 0.00001 -0.00002 -0.00001 -0.48578 D36 -0.86350 0.00000 0.00001 -0.00002 -0.00001 -0.86351 D37 2.92051 0.00000 0.00001 -0.00002 -0.00001 2.92050 D38 1.61642 -0.00000 0.00001 -0.00002 -0.00001 1.61641 D39 -0.03984 0.00000 -0.00000 0.00001 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 -0.00001 -0.00000 -2.55996 D41 2.45053 -0.00000 -0.00001 0.00001 0.00001 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 -0.00001 -0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00001 -0.00001 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00002 -0.00003 -0.00001 -2.86870 D48 0.28796 0.00000 0.00002 -0.00003 -0.00001 0.28795 D49 -0.27983 0.00000 0.00001 -0.00002 -0.00001 -0.27984 D50 2.87682 -0.00000 0.00001 -0.00001 -0.00001 2.87682 D51 2.30128 0.00000 0.00002 -0.00004 -0.00001 2.30126 D52 -0.82526 0.00000 0.00002 -0.00003 -0.00001 -0.82527 D53 0.05978 -0.00000 -0.00003 0.00004 0.00002 0.05980 D54 3.06512 -0.00000 -0.00002 0.00004 0.00001 3.06514 D55 -2.48636 0.00000 -0.00001 0.00003 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00001 0.00002 0.00001 0.51899 D57 1.22670 -0.00000 -0.00003 0.00005 0.00002 1.22672 D58 -2.05115 -0.00000 -0.00002 0.00004 0.00002 -2.05113 D59 -0.20718 -0.00000 -0.00001 0.00001 0.00000 -0.20717 D60 -2.55908 -0.00000 -0.00001 0.00001 0.00000 -2.55907 D61 2.32200 0.00000 0.00001 -0.00001 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00001 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00001 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00001 0.00000 -0.21028 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00001 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 -0.00000 -0.00000 0.00001 0.00000 -2.43676 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00001 -0.00002 -0.00001 2.74809 D74 -0.25174 0.00000 0.00001 -0.00001 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00002 0.00002 0.00001 -0.11250 D76 3.01611 -0.00000 -0.00002 0.00003 0.00001 3.01612 D77 1.20741 -0.00000 -0.00001 0.00002 0.00001 1.20742 D78 -1.94716 -0.00000 -0.00002 0.00002 0.00001 -1.94715 D79 -2.72964 0.00000 -0.00001 0.00002 0.00001 -2.72963 D80 0.39898 -0.00000 -0.00001 0.00002 0.00001 0.39899 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13711 0.00000 0.00001 -0.00001 -0.00000 -3.13711 D83 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11801 0.00000 0.00000 -0.00004 -0.00004 -3.11805 D86 0.02458 -0.00000 -0.00000 -0.00004 -0.00004 0.02454 D87 0.02617 -0.00000 -0.00000 -0.00003 -0.00004 0.02613 D88 -3.11442 -0.00000 -0.00001 -0.00003 -0.00004 -3.11446 D89 -3.13901 -0.00000 -0.00000 0.00000 0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00001 0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.067280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662894 5.297832 7.303299 2 9 0 -1.115654 7.886422 3.839948 3 9 0 3.871890 9.625124 3.880088 4 8 0 3.127791 5.625977 4.908653 5 1 0 3.270918 5.387736 3.971041 6 7 0 5.251995 7.466594 0.949460 7 7 0 4.356801 6.058968 2.460660 8 7 0 4.951647 7.099760 3.082284 9 7 0 2.052704 7.546128 8.478879 10 7 0 -0.381864 9.414936 15.449762 11 6 0 4.559816 6.325019 1.182937 12 6 0 5.476993 7.928110 2.168025 13 6 0 4.940479 7.187583 4.534548 14 6 0 3.542880 6.931884 5.064715 15 6 0 2.414166 8.001716 4.925918 16 6 0 1.062406 7.494069 4.595332 17 6 0 0.109806 8.335938 4.151168 18 6 0 0.327169 9.769175 4.247238 19 6 0 1.611803 10.168337 4.193363 20 6 0 2.643335 9.340767 4.360073 21 6 0 3.073908 7.582642 6.296118 22 6 0 2.299781 6.919796 7.366343 23 6 0 1.022823 5.519414 8.877780 24 6 0 1.327091 6.766027 9.352725 25 6 0 0.954278 7.320373 10.668115 26 6 0 0.241131 6.558309 11.603434 27 6 0 -0.105439 7.092067 12.834224 28 6 0 0.262321 8.406730 13.145944 29 6 0 0.975543 9.178426 12.222358 30 6 0 1.316576 8.633877 10.993322 31 6 0 -0.094603 8.965136 14.422025 32 1 0 4.195716 5.673626 0.401727 33 1 0 5.998548 8.836155 2.433809 34 1 0 0.841141 6.442107 4.726867 35 1 0 -0.509889 10.399836 4.541637 36 1 0 3.695313 8.382435 6.686670 37 1 0 0.469849 4.725171 9.357374 38 1 0 -0.047446 5.538266 11.374993 39 1 0 -0.657111 6.498832 13.554606 40 1 0 1.257282 10.195661 12.470154 41 1 0 1.868353 9.222198 10.270109 42 1 0 5.320285 8.165747 4.818310 43 1 0 5.591574 6.411094 4.944963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139643 0.000000 3 F 5.943357 5.282073 0.000000 4 O 2.826293 4.925299 4.195808 0.000000 5 H 3.701050 5.050013 4.280758 0.977937 0.000000 6 N 7.612913 7.005579 3.892623 4.855443 4.168485 7 N 5.593534 5.932099 3.868770 2.773197 1.977611 8 N 5.646221 6.164823 2.860040 2.972224 2.558469 9 N 2.566861 5.627964 5.364749 4.193960 5.144249 10 N 9.353953 11.732970 12.328664 11.738350 12.701267 11 C 6.848803 6.458223 4.317239 4.052199 3.211430 12 C 6.916412 6.801475 2.896096 4.281309 3.817215 13 C 4.688252 6.135764 2.740767 2.421654 2.518814 14 C 3.348990 4.910513 2.960596 1.379148 1.911669 15 C 3.677953 3.694895 2.419540 2.480664 2.911821 16 C 3.537955 2.338481 3.598079 2.802455 3.115108 17 C 4.645224 1.341892 3.986071 4.126246 4.326311 18 C 5.578224 2.406737 3.566595 5.044507 5.285731 19 C 5.778939 3.573663 2.345467 4.841786 5.065198 20 C 5.095995 4.063945 1.349293 3.786199 4.021400 21 C 2.868054 4.865952 3.262776 2.399271 3.203499 22 C 1.743664 5.003502 4.684475 2.898242 3.849466 23 C 1.713995 5.962848 7.067599 4.494019 5.398829 24 C 2.543326 6.132944 6.678338 4.928693 5.885633 25 C 3.989334 7.157436 7.739615 6.384867 7.345250 26 C 4.701209 7.992275 9.068508 7.349975 8.294774 27 C 6.077615 9.085623 10.119885 8.684346 9.636418 28 C 6.764861 9.421841 10.018461 9.154041 10.116562 29 C 6.303063 8.735398 8.842050 8.410847 9.366019 30 C 4.986522 7.592444 7.623011 7.025038 7.979306 31 C 8.198425 10.685810 11.282779 10.584803 11.547623 32 H 7.361257 6.702871 5.274295 4.631967 3.698240 33 H 7.418191 7.313760 2.690143 4.967025 4.657750 34 H 2.936435 2.588767 4.475944 2.434725 2.754412 35 H 6.195015 2.678913 4.498645 6.013081 6.304064 36 H 3.745094 5.612064 3.074469 3.328886 4.064846 37 H 2.443465 6.553573 8.098400 5.259964 6.107173 38 H 4.422868 7.964409 9.393466 7.204400 8.114968 39 H 6.775223 9.823963 11.130222 9.478389 10.416749 40 H 7.130893 9.243585 8.997273 9.030898 9.970245 41 H 4.923903 7.213568 6.708865 6.577553 7.506567 42 H 5.270352 6.515867 2.260064 3.356430 3.554590 43 H 4.715467 6.955901 3.797533 2.586107 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613582 6.142178 0.000000 10 N 15.677855 14.227939 13.666049 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810729 15.411362 12 C 1.322316 2.198671 1.340903 7.190170 14.592512 13 C 3.609396 2.432173 1.454960 4.901586 12.346268 14 C 4.488018 2.864534 2.437794 3.775504 11.376219 15 C 4.914453 3.691287 3.263636 3.600242 10.980267 16 C 5.553899 4.179639 4.191777 4.008158 11.117297 17 C 6.119542 5.106798 5.110193 4.809131 11.360643 18 C 6.358548 5.761548 5.465226 5.081948 11.230528 19 C 5.574344 5.236811 4.669606 5.043413 11.456389 20 C 4.685073 4.161003 3.461670 4.531460 11.495153 21 C 5.774450 4.321821 3.753373 2.410111 9.954339 22 C 7.084557 5.388700 5.041621 1.300413 8.874604 23 C 9.194327 7.251618 7.177807 2.308104 7.767831 24 C 9.301104 7.561723 7.250325 1.377926 6.863753 25 C 10.627511 8.973886 8.577439 2.459728 5.388564 26 C 11.808509 10.038845 9.751519 3.744387 4.831427 27 C 13.041855 11.339741 10.985195 4.881884 3.509013 28 C 13.211166 11.681269 11.179231 5.072239 2.595965 29 C 12.177711 10.791417 10.181906 4.223543 3.509220 30 C 10.850310 9.416977 8.840350 2.836813 4.832660 31 C 14.571951 13.089503 12.551255 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167714 33 H 2.153213 3.226270 2.128753 7.333261 14.507228 34 H 5.896949 4.200281 4.475872 4.094428 11.194371 35 H 7.396414 6.845311 6.545883 5.496581 10.953246 36 H 6.014781 4.867774 4.026814 2.570911 9.720145 37 H 10.053722 8.028205 8.068577 3.351863 7.735406 38 H 11.853027 9.956599 9.808069 4.102392 5.634195 39 H 13.955063 12.182300 11.894907 5.848327 3.488702 40 H 12.495276 11.265400 10.552963 4.856233 3.489183 41 H 10.070038 8.785551 8.104090 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945783 12.128592 43 H 4.146497 2.796501 2.086466 5.128397 12.452141 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058404 3.622716 1.516490 0.000000 15 C 4.628718 4.122172 2.682954 1.561345 0.000000 16 C 5.024241 5.056559 3.890640 2.586334 1.481299 17 C 5.714611 5.736364 4.980071 3.819939 2.453980 18 C 6.258391 5.850926 5.294318 4.365695 2.817814 19 C 5.703029 4.905130 4.481226 3.868196 2.423772 20 C 4.781404 3.851012 3.153334 2.666161 1.471652 21 C 5.471211 4.789083 2.596784 1.469617 1.577444 22 C 6.610297 6.175264 3.881245 2.615901 2.671949 23 C 8.507051 8.406084 6.082308 4.783850 4.869791 24 C 8.797184 8.378069 6.037310 4.829520 4.722847 25 C 10.196040 9.647581 7.316288 6.184648 5.963918 26 C 11.282385 10.877387 8.511698 7.334572 7.169011 27 C 12.573999 12.067739 9.713652 8.584938 8.349681 28 C 12.880820 12.162918 9.875607 8.845535 8.506662 29 C 11.952312 11.086747 8.876182 7.929062 7.529430 30 C 10.587402 9.782283 7.545873 6.557560 6.198204 31 C 14.279611 13.501061 11.237169 10.243274 9.869050 32 H 1.080357 3.137543 4.463960 4.873691 5.390939 33 H 3.152845 1.080373 2.872352 4.071636 4.444625 34 H 5.138258 5.499728 4.171007 2.766481 2.224052 35 H 7.320308 6.898276 6.326542 5.359593 3.801151 36 H 5.938973 4.878417 2.758575 2.181300 2.210550 37 H 9.279481 9.328293 7.022083 5.721890 5.844135 38 H 11.212665 10.999957 8.625041 7.392714 7.329303 39 H 13.427759 13.012467 10.638084 9.481862 9.281468 40 H 12.381028 11.361409 9.251395 8.409324 7.941491 41 H 9.910313 8.963298 6.817204 5.928381 5.508890 42 H 4.145181 2.665528 1.087004 2.177682 2.912733 43 H 3.901894 3.166363 1.093298 2.117241 3.553359 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442330 2.733513 2.358154 1.332937 0.000000 21 C 2.635651 3.735528 4.064900 3.639388 2.650408 22 C 3.088590 4.139904 4.662508 4.592836 3.875151 23 C 4.715950 5.577389 6.323474 6.625944 6.135020 24 C 4.820051 5.567999 6.007058 6.186743 5.769607 25 C 6.076228 6.649444 6.900548 7.103918 6.835664 26 C 7.117838 7.662473 8.026873 8.355848 8.122742 27 C 8.330955 8.774339 9.005021 9.331497 9.188234 28 C 8.636321 8.996348 9.002635 9.223506 9.150584 29 C 7.811282 8.161091 8.023212 8.114771 8.038869 30 C 6.503694 6.954146 6.912126 6.977190 6.801469 31 C 10.003330 10.292142 10.215218 10.439591 10.434572 32 H 5.542379 6.151493 6.821080 6.423047 5.614830 33 H 5.553276 6.154415 6.026906 4.910628 3.901612 34 H 1.082997 2.110184 3.400529 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477799 4.391673 4.383865 3.707700 2.727290 37 H 5.540303 6.346011 7.181631 7.589409 7.141483 38 H 7.142880 7.748249 8.297339 8.704394 8.420714 39 H 9.176917 9.611856 9.914185 10.307575 10.173936 40 H 8.327628 8.601210 8.286335 8.284425 8.271965 41 H 5.986574 6.428016 6.240946 6.155309 5.961810 42 H 4.316295 5.255772 5.275255 4.260723 2.959175 43 H 4.669950 5.863865 6.283112 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622711 5.705707 4.230513 32 H 6.296557 7.324847 9.051767 9.462701 10.891162 33 H 5.004222 6.456253 8.791096 8.601124 9.774766 34 H 2.957807 3.053302 4.256107 4.662578 6.006877 35 H 4.884504 5.289980 6.705957 6.302827 7.011462 36 H 1.085515 2.132786 4.487766 3.915239 4.949056 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153615 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045258 2.677188 2.147297 42 H 2.751387 4.143466 6.476924 6.202075 7.348257 43 H 3.088168 4.117980 6.093900 6.143302 7.421978 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407660 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231738 13.614570 12.742859 11.368132 33 H 11.064287 12.184791 12.158887 11.007426 9.758435 34 H 6.903672 8.188266 8.664619 7.980469 6.655701 35 H 8.074053 8.937109 8.865826 7.917817 6.933890 36 H 6.279600 7.341879 7.314933 6.218890 4.926344 37 H 2.908177 4.245191 5.286796 5.319337 4.321025 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626677 9.738899 9.746310 8.644202 7.374253 43 H 8.543076 9.755005 9.981963 9.051317 7.732982 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061679 5.527257 6.130940 0.000000 35 H 9.992642 7.849754 7.017676 4.186073 0.000000 36 H 8.633582 6.862110 4.857734 3.968878 5.133692 37 H 6.629224 9.746038 9.767418 4.952506 7.506865 38 H 4.585855 11.765853 11.286048 6.767872 8.399016 39 H 2.674226 14.043828 13.169396 8.954158 9.822073 40 H 2.674246 13.218552 11.182847 8.615151 8.125636 41 H 4.599749 10.742157 8.866517 6.285825 6.313339 42 H 11.054021 5.194374 2.568138 4.800211 6.249690 43 H 11.343300 4.809706 3.514604 4.755538 7.300724 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639120 2.235957 0.000000 39 H 8.346262 4.693897 2.458676 0.000000 40 H 6.533029 6.343163 4.959136 4.302033 0.000000 41 H 4.109017 4.797099 4.296791 4.958086 2.482184 42 H 2.485610 7.481135 8.871656 10.715910 8.898272 43 H 3.242766 6.967336 8.596840 10.638595 9.472989 41 42 43 41 H 0.000000 42 H 6.538656 0.000000 43 H 7.079679 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276423 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3679337755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000027 -0.000020 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000388 -0.000000102 -0.000001243 2 9 0.000000265 0.000002022 -0.000000140 3 9 0.000000543 0.000001133 0.000001059 4 8 -0.000000141 0.000000700 -0.000001059 5 1 -0.000000241 0.000001150 -0.000000906 6 7 0.000000470 0.000002274 0.000000101 7 7 -0.000000059 0.000001738 -0.000000525 8 7 0.000000103 0.000001272 -0.000000134 9 7 -0.000000124 -0.000000771 0.000000036 10 7 -0.000000152 -0.000003579 0.000000651 11 6 0.000000112 0.000002269 -0.000000397 12 6 0.000000401 0.000001553 0.000000435 13 6 0.000000035 0.000000640 -0.000000030 14 6 -0.000000076 0.000000512 -0.000000102 15 6 0.000000133 0.000000932 0.000000172 16 6 0.000000128 0.000001285 -0.000000074 17 6 0.000000249 0.000001706 0.000000355 18 6 0.000000518 0.000001431 0.000000877 19 6 0.000000747 0.000001550 0.000001046 20 6 0.000000564 0.000001188 0.000000930 21 6 0.000000159 0.000000097 0.000000133 22 6 -0.000000318 -0.000000343 -0.000000339 23 6 -0.000000419 -0.000000658 -0.000000994 24 6 -0.000000386 -0.000000931 -0.000000492 25 6 -0.000000296 -0.000001454 -0.000000084 26 6 -0.000000451 -0.000001839 -0.000000800 27 6 -0.000000461 -0.000002252 -0.000000256 28 6 -0.000000243 -0.000002797 0.000000127 29 6 -0.000000020 -0.000002228 0.000000683 30 6 -0.000000081 -0.000001987 0.000000339 31 6 -0.000000314 -0.000003041 0.000000797 32 1 0.000000010 0.000002725 -0.000000818 33 1 0.000000495 0.000001356 0.000000811 34 1 -0.000000085 0.000001339 -0.000000640 35 1 0.000000675 0.000001656 0.000001160 36 1 0.000000181 -0.000000113 0.000000499 37 1 -0.000000708 -0.000000818 -0.000001463 38 1 -0.000000623 -0.000001694 -0.000001114 39 1 -0.000000601 -0.000002606 -0.000000655 40 1 0.000000131 -0.000002468 0.000001208 41 1 0.000000096 -0.000001530 0.000000714 42 1 0.000000272 0.000000431 0.000000488 43 1 -0.000000101 0.000000251 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000061 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= 2.82D-11 DEPred=-5.07D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.63944655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62145 0.37855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00001 0.00001 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00001 -0.00001 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00001 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00001 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89810 -0.00000 -0.00000 -0.00002 -0.00002 -0.89812 D6 1.64379 -0.00000 -0.00000 -0.00002 -0.00002 1.64377 D7 2.86327 0.00000 -0.00000 -0.00002 -0.00002 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82767 0.00000 0.00001 0.00003 0.00004 -0.82763 D21 -2.98108 0.00000 0.00000 0.00003 0.00003 -2.98105 D22 1.22518 0.00000 0.00000 0.00003 0.00003 1.22521 D23 2.30567 0.00000 0.00001 0.00003 0.00004 2.30571 D24 0.15226 0.00000 0.00001 0.00003 0.00004 0.15230 D25 -1.92467 0.00000 0.00001 0.00003 0.00004 -1.92463 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00001 0.00001 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 0.00000 0.00002 0.00002 -1.29079 D32 -2.59490 -0.00000 0.00000 0.00002 0.00002 -2.59488 D33 -2.96570 0.00000 0.00000 0.00001 0.00002 -2.96568 D34 0.81831 0.00000 0.00000 0.00002 0.00002 0.81833 D35 -0.48578 0.00000 0.00000 0.00002 0.00002 -0.48576 D36 -0.86351 0.00000 0.00000 0.00001 0.00002 -0.86349 D37 2.92050 0.00000 0.00000 0.00002 0.00002 2.92052 D38 1.61641 0.00000 0.00000 0.00002 0.00002 1.61643 D39 -0.03984 0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00001 0.00001 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86870 0.00000 0.00001 0.00003 0.00003 -2.86867 D48 0.28795 -0.00000 0.00000 0.00002 0.00003 0.28798 D49 -0.27984 0.00000 0.00000 0.00002 0.00002 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30126 0.00000 0.00001 0.00003 0.00004 2.30130 D52 -0.82527 0.00000 0.00000 0.00003 0.00003 -0.82524 D53 0.05980 -0.00000 -0.00001 -0.00004 -0.00004 0.05976 D54 3.06514 -0.00000 -0.00001 -0.00003 -0.00004 3.06510 D55 -2.48635 0.00000 -0.00000 -0.00002 -0.00003 -2.48637 D56 0.51899 -0.00000 -0.00000 -0.00002 -0.00002 0.51897 D57 1.22672 -0.00000 -0.00001 -0.00004 -0.00005 1.22667 D58 -2.05113 -0.00000 -0.00001 -0.00003 -0.00004 -2.05117 D59 -0.20717 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00001 0.00001 2.32200 D62 -0.02990 -0.00000 0.00000 0.00001 0.00001 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00001 -0.00001 3.13370 D64 -0.21028 0.00000 -0.00000 -0.00001 -0.00001 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00001 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00002 2.74811 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11250 0.00000 -0.00000 -0.00002 -0.00002 -0.11253 D76 3.01612 -0.00000 -0.00000 -0.00003 -0.00003 3.01609 D77 1.20742 0.00000 -0.00000 -0.00002 -0.00002 1.20740 D78 -1.94715 -0.00000 -0.00000 -0.00002 -0.00003 -1.94717 D79 -2.72963 0.00000 -0.00000 -0.00002 -0.00002 -2.72965 D80 0.39899 -0.00000 -0.00000 -0.00002 -0.00003 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11805 0.00000 0.00001 0.00002 0.00003 -3.11802 D86 0.02454 0.00000 0.00001 0.00001 0.00003 0.02457 D87 0.02613 0.00000 0.00001 0.00001 0.00002 0.02616 D88 -3.11446 -0.00000 0.00001 0.00000 0.00002 -3.11444 D89 -3.13901 -0.00000 -0.00000 -0.00001 -0.00001 -3.13902 D90 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000054 0.000004 NO Predicted change in Energy=-1.466341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662836 5.297853 7.303292 2 9 0 -1.115633 7.886377 3.839816 3 9 0 3.871904 9.625124 3.880126 4 8 0 3.127777 5.625978 4.908667 5 1 0 3.270899 5.387742 3.971053 6 7 0 5.252044 7.466609 0.949496 7 7 0 4.356767 6.059009 2.460671 8 7 0 4.951649 7.099770 3.082312 9 7 0 2.052674 7.546139 8.478882 10 7 0 -0.381767 9.414906 15.449821 11 6 0 4.559812 6.325062 1.182953 12 6 0 5.477044 7.928104 2.168068 13 6 0 4.940468 7.187581 4.534577 14 6 0 3.542863 6.931887 5.064728 15 6 0 2.414146 8.001717 4.925908 16 6 0 1.062400 7.494058 4.595294 17 6 0 0.109812 8.335910 4.151070 18 6 0 0.327163 9.769150 4.247108 19 6 0 1.611797 10.168323 4.193275 20 6 0 2.643327 9.340762 4.360051 21 6 0 3.073872 7.582653 6.296118 22 6 0 2.299738 6.919810 7.366342 23 6 0 1.022776 5.519433 8.877777 24 6 0 1.327059 6.766040 9.352729 25 6 0 0.954268 7.320378 10.668128 26 6 0 0.241152 6.558303 11.603461 27 6 0 -0.105392 7.092052 12.834263 28 6 0 0.262364 8.406716 13.145980 29 6 0 0.975555 9.178424 12.222380 30 6 0 1.316562 8.633884 10.993332 31 6 0 -0.094531 8.965112 14.422074 32 1 0 4.195693 5.673692 0.401733 33 1 0 5.998634 8.836125 2.433867 34 1 0 0.841133 6.442099 4.726848 35 1 0 -0.509911 10.399814 4.541453 36 1 0 3.695270 8.382450 6.686672 37 1 0 0.469794 4.725193 9.357369 38 1 0 -0.047418 5.538257 11.375024 39 1 0 -0.657039 6.498808 13.554657 40 1 0 1.257292 10.195660 12.470173 41 1 0 1.868316 9.222213 10.270108 42 1 0 5.320280 8.165739 4.818351 43 1 0 5.591552 6.411083 4.944993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943342 5.282082 0.000000 4 O 2.826296 4.925279 4.195805 0.000000 5 H 3.701049 5.049957 4.280757 0.977937 0.000000 6 N 7.612925 7.005531 3.892629 4.855457 4.168504 7 N 5.593532 5.931988 3.868736 2.773196 1.977615 8 N 5.646225 6.164777 2.860029 2.972228 2.558480 9 N 2.566861 5.628043 5.364730 4.193960 5.144247 10 N 9.353954 11.733166 12.328656 11.738348 12.701266 11 C 6.848808 6.458119 4.317217 4.052207 3.211442 12 C 6.916424 6.801462 2.896117 4.281322 3.817233 13 C 4.688254 6.135746 2.740757 2.421651 2.518818 14 C 3.348990 4.910504 2.960587 1.379148 1.911668 15 C 3.677948 3.694894 2.419538 2.480666 2.911810 16 C 3.537950 2.338481 3.598085 2.802446 3.115078 17 C 4.645231 1.341893 3.986078 4.126233 4.326265 18 C 5.578241 2.406737 3.566596 5.044499 5.285690 19 C 5.778952 3.573666 2.345466 4.841784 5.065171 20 C 5.095993 4.063947 1.349293 3.786197 4.021384 21 C 2.868054 4.865966 3.262754 2.399272 3.203496 22 C 1.743664 5.003538 4.684456 2.898244 3.849464 23 C 1.713995 5.962908 7.067584 4.494021 5.398828 24 C 2.543326 6.133034 6.678322 4.928693 5.885631 25 C 3.989335 7.157561 7.739601 6.384867 7.345249 26 C 4.701210 7.992423 9.068498 7.349973 8.294772 27 C 6.077617 9.085792 10.119877 8.684344 9.636416 28 C 6.764862 9.422012 10.018450 9.154039 10.116560 29 C 6.303063 8.735550 8.842035 8.410846 9.366017 30 C 4.986522 7.592571 7.622994 7.025037 7.979303 31 C 8.198426 10.685996 11.282770 10.584801 11.547621 32 H 7.361259 6.702729 5.274265 4.631973 3.698250 33 H 7.418208 7.313789 2.690197 4.967040 4.657770 34 H 2.936419 2.588764 4.475953 2.434718 2.754389 35 H 6.195045 2.678910 4.498644 6.013079 6.304026 36 H 3.745096 5.612082 3.074433 3.328887 4.064844 37 H 2.443465 6.553629 8.098386 5.259966 6.107173 38 H 4.422868 7.964553 9.393458 7.204397 8.114966 39 H 6.775225 9.824143 11.130217 9.478386 10.416748 40 H 7.130894 9.243735 8.997257 9.030897 9.970243 41 H 4.923903 7.213672 6.708843 6.577552 7.506564 42 H 5.270351 6.515869 2.260058 3.356428 3.554595 43 H 4.715471 6.955878 3.797524 2.586096 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613567 6.142171 0.000000 10 N 15.677854 14.227922 13.666033 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810720 15.411355 12 C 1.322316 2.198671 1.340903 7.190172 14.592505 13 C 3.609396 2.432174 1.454960 4.901578 12.346243 14 C 4.488024 2.864519 2.437793 3.775502 11.376215 15 C 4.914453 3.691244 3.263629 3.600255 10.980300 16 C 5.553891 4.179573 4.191757 4.008193 11.117376 17 C 6.119502 5.106697 5.110153 4.809200 11.360795 18 C 6.358489 5.761442 5.465181 5.082034 11.230711 19 C 5.574294 5.236720 4.669568 5.043475 11.456516 20 C 4.685055 4.160940 3.461649 4.531480 11.495203 21 C 5.774450 4.321802 3.753368 2.410111 9.954339 22 C 7.084561 5.388688 5.041619 1.300413 8.874605 23 C 9.194337 7.251613 7.177807 2.308104 7.767832 24 C 9.301108 7.561712 7.250320 1.377926 6.863754 25 C 10.627514 8.973873 8.577431 2.459728 5.388565 26 C 11.808515 10.038835 9.751510 3.744386 4.831428 27 C 13.041859 11.339729 10.985184 4.881884 3.509014 28 C 13.211166 11.681254 11.179218 5.072239 2.595965 29 C 12.177708 10.791400 10.181893 4.223543 3.509220 30 C 10.850308 9.416960 8.840339 2.836813 4.832661 31 C 14.571951 13.089487 12.551241 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563815 16.167708 33 H 2.153213 3.226270 2.128752 7.333271 14.507224 34 H 5.896960 4.200238 4.475865 4.094446 11.194428 35 H 7.396348 6.845202 6.545840 5.496694 10.953491 36 H 6.014773 4.867755 4.026806 2.570905 9.720133 37 H 10.053735 8.028205 8.068579 3.351863 7.735408 38 H 11.853036 9.956592 9.808061 4.102391 5.634196 39 H 13.955069 12.182290 11.894895 5.848328 3.488703 40 H 12.495270 11.265380 10.552950 4.856234 3.489182 41 H 10.070033 8.785531 8.104080 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945770 12.128558 43 H 4.146492 2.796517 2.086467 5.128390 12.452105 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058398 3.622726 1.516490 0.000000 15 C 4.628689 4.122189 2.682957 1.561349 0.000000 16 C 5.024192 5.056570 3.890633 2.586329 1.481297 17 C 5.714518 5.736356 4.980058 3.819933 2.453980 18 C 6.258282 5.850908 5.294310 4.365694 2.817816 19 C 5.702936 4.905118 4.481223 3.868199 2.423777 20 C 4.781350 3.851019 3.153333 2.666161 1.471652 21 C 5.471198 4.789089 2.596785 1.469616 1.577444 22 C 6.610291 6.175272 3.881243 2.615900 2.671953 23 C 8.507054 8.406093 6.082304 4.783849 4.869797 24 C 8.797180 8.378074 6.037302 4.829518 4.722860 25 C 10.196035 9.647583 7.316275 6.184645 5.963938 26 C 11.282385 10.877388 8.511680 7.334568 7.169035 27 C 12.573998 12.067738 9.713631 8.584934 8.349710 28 C 12.880813 12.162915 9.875587 8.845531 8.506690 29 C 11.952301 11.086744 8.876165 7.929059 7.529455 30 C 10.587392 9.782281 7.545860 6.557557 6.198223 31 C 14.279604 13.501056 11.237146 10.243270 9.869082 32 H 1.080357 3.137543 4.463961 4.873681 5.390897 33 H 3.152845 1.080373 2.872350 4.071653 4.444665 34 H 5.138235 5.499749 4.171002 2.766478 2.224051 35 H 7.320192 6.898256 6.326541 5.359600 3.801155 36 H 5.938956 4.878415 2.758576 2.181299 2.210549 37 H 9.279488 9.328303 7.022080 5.721889 5.844139 38 H 11.212668 10.999958 8.625021 7.392709 7.329327 39 H 13.427761 13.012465 10.638060 9.481857 9.281499 40 H 12.381014 11.361404 9.251380 8.409321 7.941514 41 H 9.910298 8.963296 6.817196 5.928379 5.508903 42 H 4.145180 2.665529 1.087004 2.177683 2.912745 43 H 3.901900 3.166350 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759556 2.369700 1.346299 0.000000 20 C 2.442332 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735543 4.064925 3.639409 2.650410 22 C 3.088603 4.139938 4.662553 4.592869 3.875158 23 C 4.715971 5.577437 6.323533 6.625985 6.135030 24 C 4.820088 5.568073 6.007148 6.186806 5.769626 25 C 6.076279 6.649546 6.900669 7.104003 6.835694 26 C 7.117900 7.662589 8.027008 8.355942 8.122778 27 C 8.331024 8.774471 9.005176 9.331605 9.188277 28 C 8.636390 8.996482 9.002796 9.223619 9.150627 29 C 7.811342 8.161212 8.023361 8.114877 8.038907 30 C 6.503745 6.954250 6.912256 6.977281 6.801500 31 C 10.003405 10.292288 10.215393 10.439713 10.434620 32 H 5.542311 6.151370 6.820939 6.422929 5.614759 33 H 5.553315 6.154447 6.026936 4.910662 3.901657 34 H 1.082997 2.110183 3.400526 3.842313 3.432883 35 H 3.304312 2.190012 1.088609 2.162513 3.331277 36 H 3.477802 4.391692 4.383897 3.707726 2.727290 37 H 5.540321 6.346055 7.181686 7.589447 7.141492 38 H 7.142940 7.748361 8.297466 8.704483 8.420748 39 H 9.176992 9.611995 9.914346 10.307688 10.173981 40 H 8.327687 8.601330 8.286486 8.284532 8.272003 41 H 5.986613 6.428102 6.241059 6.155389 5.961834 42 H 4.316300 5.255777 5.275268 4.260740 2.959188 43 H 4.669940 5.863851 6.283108 5.524526 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622712 5.705708 4.230514 32 H 6.296539 7.324837 9.051769 9.462696 10.891156 33 H 5.004239 6.456268 8.791108 8.601134 9.774772 34 H 2.957802 3.053303 4.256115 4.662599 6.006910 35 H 4.884541 5.290042 6.706038 6.302947 7.011625 36 H 1.085515 2.132786 4.487765 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677187 2.147297 42 H 2.751388 4.143461 6.476914 6.202060 7.348237 43 H 3.088176 4.117982 6.093895 6.143292 7.421961 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614563 12.742846 11.368118 33 H 11.064290 12.184792 12.158887 11.007428 9.758439 34 H 6.903715 8.188316 8.664668 7.980509 6.655732 35 H 8.074234 8.937316 8.866043 7.918019 6.934065 36 H 6.279591 7.341869 7.314923 6.218881 4.926337 37 H 2.908178 4.245192 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626651 9.738869 9.746281 8.644178 7.374233 43 H 8.543048 9.754972 9.981933 9.051297 7.732968 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061733 5.527219 6.130981 0.000000 35 H 9.992877 7.849600 7.017706 4.186071 0.000000 36 H 8.633571 6.862088 4.857742 3.968875 5.133738 37 H 6.629225 9.746045 9.767431 4.952513 7.506943 38 H 4.585856 11.765860 11.286051 6.767916 8.399186 39 H 2.674226 14.043832 13.169396 8.954213 9.822287 40 H 2.674246 13.218535 11.182849 8.615190 8.125841 41 H 4.599750 10.742137 8.866524 6.285846 6.313493 42 H 11.053989 5.194373 2.568140 4.800215 6.249711 43 H 11.343266 4.809717 3.514583 4.755526 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639111 2.235959 0.000000 39 H 8.346251 4.693899 2.458677 0.000000 40 H 6.533021 6.343163 4.959136 4.302032 0.000000 41 H 4.109011 4.797097 4.296791 4.958086 2.482185 42 H 2.485607 7.481126 8.871629 10.715878 8.898249 43 H 3.242780 6.967330 8.596808 10.638557 9.472972 41 42 43 41 H 0.000000 42 H 6.538642 0.000000 43 H 7.079674 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276409 0.0637326 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668070819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000027 0.000018 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2693. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2251 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2693. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000514 -0.000000068 -0.000001001 2 9 0.000000195 0.000002119 -0.000000005 3 9 0.000000632 0.000001108 0.000001080 4 8 -0.000000324 0.000000785 -0.000000702 5 1 -0.000000226 0.000001232 -0.000001021 6 7 0.000000225 0.000002236 0.000000222 7 7 0.000000038 0.000001582 -0.000000646 8 7 0.000000246 0.000001331 0.000000011 9 7 -0.000000091 -0.000000694 -0.000000131 10 7 -0.000000235 -0.000003559 0.000000725 11 6 0.000000165 0.000002311 -0.000000528 12 6 0.000000300 0.000001683 0.000000222 13 6 0.000000117 0.000000557 0.000000009 14 6 0.000000025 0.000000744 -0.000000301 15 6 0.000000186 0.000000836 0.000000229 16 6 0.000000147 0.000001334 -0.000000157 17 6 0.000000447 0.000001577 0.000000131 18 6 0.000000635 0.000001854 0.000000948 19 6 0.000000633 0.000001198 0.000001340 20 6 0.000000368 0.000001054 0.000000774 21 6 -0.000000070 0.000000164 -0.000000006 22 6 -0.000000008 -0.000000149 -0.000000263 23 6 -0.000000599 -0.000000782 -0.000001090 24 6 -0.000000247 -0.000001044 -0.000000383 25 6 -0.000000290 -0.000001645 -0.000000302 26 6 -0.000000506 -0.000001866 -0.000000463 27 6 -0.000000501 -0.000002571 -0.000000513 28 6 -0.000000216 -0.000002442 0.000000330 29 6 -0.000000007 -0.000002307 0.000000610 30 6 -0.000000043 -0.000001608 0.000000525 31 6 -0.000000160 -0.000003165 0.000000395 32 1 0.000000090 0.000002673 -0.000000730 33 1 0.000000526 0.000001406 0.000000852 34 1 -0.000000068 0.000001271 -0.000000623 35 1 0.000000665 0.000001605 0.000001187 36 1 0.000000150 -0.000000259 0.000000448 37 1 -0.000000690 -0.000000867 -0.000001456 38 1 -0.000000706 -0.000001700 -0.000001105 39 1 -0.000000649 -0.000002619 -0.000000713 40 1 0.000000145 -0.000002450 0.000001167 41 1 0.000000095 -0.000001542 0.000000801 42 1 0.000000219 0.000000369 0.000000459 43 1 -0.000000099 0.000000306 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000062 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-12 DEPred=-1.47D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.90254168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55623 0.44377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89812 0.00000 0.00001 0.00000 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 0.00000 0.00001 1.64378 D7 2.86325 -0.00000 0.00001 0.00000 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82763 -0.00000 -0.00002 -0.00000 -0.00002 -0.82765 D21 -2.98105 -0.00000 -0.00001 -0.00000 -0.00002 -2.98107 D22 1.22521 -0.00000 -0.00001 -0.00000 -0.00002 1.22519 D23 2.30571 -0.00000 -0.00002 -0.00001 -0.00002 2.30569 D24 0.15230 -0.00000 -0.00002 -0.00001 -0.00002 0.15227 D25 -1.92463 -0.00000 -0.00002 -0.00001 -0.00002 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00001 -0.00000 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00001 -0.00000 -0.00001 -1.29080 D32 -2.59488 0.00000 -0.00001 -0.00000 -0.00001 -2.59489 D33 -2.96568 -0.00000 -0.00001 -0.00000 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00001 -0.00000 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00001 -0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 -0.00000 -0.00001 2.92051 D38 1.61643 -0.00000 -0.00001 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00001 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00001 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00002 -0.00000 -0.00002 -2.86869 D48 0.28798 0.00000 -0.00001 -0.00000 -0.00002 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00000 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00001 -0.00000 -0.00001 2.87682 D51 2.30130 -0.00000 -0.00002 -0.00000 -0.00002 2.30128 D52 -0.82524 -0.00000 -0.00001 -0.00000 -0.00002 -0.82526 D53 0.05976 0.00000 0.00002 0.00000 0.00002 0.05978 D54 3.06510 0.00000 0.00002 0.00000 0.00002 3.06512 D55 -2.48637 -0.00000 0.00001 0.00000 0.00001 -2.48636 D56 0.51897 0.00000 0.00001 0.00000 0.00001 0.51898 D57 1.22667 0.00000 0.00002 0.00000 0.00002 1.22669 D58 -2.05117 0.00000 0.00002 0.00000 0.00002 -2.05115 D59 -0.20718 -0.00000 0.00001 0.00000 0.00001 -0.20718 D60 -2.55908 0.00000 0.00001 0.00000 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 -0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00001 -0.00000 -0.00001 -0.25174 D75 -0.11253 -0.00000 0.00001 0.00000 0.00001 -0.11251 D76 3.01609 0.00000 0.00001 0.00000 0.00002 3.01610 D77 1.20740 0.00000 0.00001 0.00000 0.00001 1.20741 D78 -1.94717 0.00000 0.00001 0.00000 0.00002 -1.94716 D79 -2.72965 -0.00000 0.00001 0.00000 0.00001 -2.72964 D80 0.39896 0.00000 0.00001 0.00000 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00001 -3.13710 D83 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00001 -0.00083 D85 -3.11802 -0.00000 -0.00001 -0.00000 -0.00001 -3.11803 D86 0.02457 -0.00000 -0.00001 0.00000 -0.00001 0.02456 D87 0.02616 -0.00000 -0.00001 0.00000 -0.00001 0.02615 D88 -3.11444 0.00000 -0.00001 0.00000 -0.00001 -3.11445 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.581410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662869 5.297841 7.303296 2 9 0 -1.115644 7.886404 3.839891 3 9 0 3.871898 9.625123 3.880106 4 8 0 3.127785 5.625977 4.908659 5 1 0 3.270908 5.387739 3.971045 6 7 0 5.252014 7.466602 0.949476 7 7 0 4.356786 6.058986 2.460663 8 7 0 4.951648 7.099764 3.082296 9 7 0 2.052691 7.546132 8.478880 10 7 0 -0.381823 9.414924 15.449787 11 6 0 4.559812 6.325039 1.182943 12 6 0 5.477014 7.928108 2.168044 13 6 0 4.940475 7.187580 4.534560 14 6 0 3.542873 6.931885 5.064721 15 6 0 2.414158 8.001716 4.925914 16 6 0 1.062404 7.494065 4.595316 17 6 0 0.109810 8.335927 4.151125 18 6 0 0.327168 9.769165 4.247182 19 6 0 1.611803 10.168331 4.193326 20 6 0 2.643333 9.340765 4.360064 21 6 0 3.073893 7.582646 6.296118 22 6 0 2.299763 6.919801 7.366343 23 6 0 1.022803 5.519422 8.877779 24 6 0 1.327077 6.766032 9.352727 25 6 0 0.954273 7.320375 10.668120 26 6 0 0.241143 6.558305 11.603447 27 6 0 -0.105416 7.092059 12.834242 28 6 0 0.262339 8.406724 13.145959 29 6 0 0.975544 9.178427 12.222365 30 6 0 1.316566 8.633881 10.993325 31 6 0 -0.094573 8.965126 14.422046 32 1 0 4.195704 5.673657 0.401729 33 1 0 5.998585 8.836142 2.433835 34 1 0 0.841137 6.442105 4.726859 35 1 0 -0.509896 10.399828 4.541558 36 1 0 3.695296 8.382440 6.686671 37 1 0 0.469825 4.725180 9.357372 38 1 0 -0.047427 5.538259 11.375010 39 1 0 -0.657074 6.498819 13.554631 40 1 0 1.257279 10.195664 12.470159 41 1 0 1.868331 9.222207 10.270105 42 1 0 5.320284 8.165741 4.818328 43 1 0 5.591564 6.411086 4.944975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943350 5.282077 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049988 4.280758 0.977937 0.000000 6 N 7.612919 7.005556 3.892625 4.855449 4.168494 7 N 5.593534 5.932050 3.868756 2.773197 1.977614 8 N 5.646223 6.164802 2.860035 2.972226 2.558474 9 N 2.566861 5.627997 5.364740 4.193960 5.144248 10 N 9.353954 11.733054 12.328659 11.738350 12.701267 11 C 6.848806 6.458176 4.317229 4.052203 3.211436 12 C 6.916417 6.801468 2.896104 4.281315 3.817223 13 C 4.688253 6.135756 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537954 2.338481 3.598082 2.802451 3.115095 17 C 4.645228 1.341892 3.986074 4.126240 4.326290 18 C 5.578232 2.406737 3.566595 5.044503 5.285712 19 C 5.778945 3.573664 2.345466 4.841786 5.065186 20 C 5.095994 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865958 3.262765 2.399271 3.203498 22 C 1.743664 5.003518 4.684466 2.898243 3.849465 23 C 1.713995 5.962875 7.067592 4.494020 5.398829 24 C 2.543326 6.132983 6.678330 4.928693 5.885632 25 C 3.989335 7.157490 7.739608 6.384867 7.345250 26 C 4.701210 7.992342 9.068503 7.349975 8.294773 27 C 6.077616 9.085698 10.119881 8.684346 9.636417 28 C 6.764861 9.421915 10.018455 9.154040 10.116561 29 C 6.303063 8.735460 8.842041 8.410847 9.366018 30 C 4.986522 7.592495 7.623002 7.025038 7.979305 31 C 8.198426 10.685890 11.282774 10.584803 11.547622 32 H 7.361259 6.702807 5.274282 4.631970 3.698245 33 H 7.418198 7.313771 2.690165 4.967032 4.657759 34 H 2.936428 2.588766 4.475948 2.434722 2.754402 35 H 6.195029 2.678911 4.498645 6.013081 6.304047 36 H 3.745095 5.612072 3.074452 3.328886 4.064845 37 H 2.443465 6.553598 8.098394 5.259965 6.107173 38 H 4.422868 7.964477 9.393463 7.204398 8.114967 39 H 6.775224 9.824044 11.130219 9.478388 10.416748 40 H 7.130893 9.243645 8.997263 9.030898 9.970244 41 H 4.923903 7.213607 6.708853 6.577553 7.506565 42 H 5.270351 6.515868 2.260062 3.356429 3.554592 43 H 4.715468 6.955891 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142175 0.000000 10 N 15.677854 14.227933 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592509 13 C 3.609396 2.432173 1.454960 4.901583 12.346258 14 C 4.488021 2.864528 2.437794 3.775503 11.376217 15 C 4.914452 3.691269 3.263633 3.600247 10.980281 16 C 5.553894 4.179610 4.191768 4.008173 11.117330 17 C 6.119523 5.106753 5.110175 4.809160 11.360708 18 C 6.358520 5.761501 5.465206 5.081985 11.230606 19 C 5.574320 5.236771 4.669589 5.043440 11.456443 20 C 4.685063 4.160975 3.461661 4.531468 11.495174 21 C 5.774449 4.321813 3.753371 2.410111 9.954339 22 C 7.084558 5.388695 5.041621 1.300413 8.874605 23 C 9.194332 7.251616 7.177808 2.308104 7.767831 24 C 9.301105 7.561718 7.250324 1.377926 6.863753 25 C 10.627512 8.973881 8.577436 2.459728 5.388565 26 C 11.808511 10.038841 9.751515 3.744386 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681263 11.179225 5.072239 2.595965 29 C 12.177708 10.791410 10.181901 4.223543 3.509220 30 C 10.850309 9.416970 8.840346 2.836813 4.832661 31 C 14.571950 13.089497 12.551249 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167711 33 H 2.153213 3.226270 2.128753 7.333265 14.507226 34 H 5.896953 4.200263 4.475869 4.094435 11.194394 35 H 7.396383 6.845263 6.545864 5.496629 10.953351 36 H 6.014777 4.867766 4.026810 2.570909 9.720140 37 H 10.053728 8.028206 8.068579 3.351863 7.735407 38 H 11.853031 9.956596 9.808065 4.102392 5.634196 39 H 13.955066 12.182296 11.894901 5.848328 3.488703 40 H 12.495272 11.265391 10.552958 4.856233 3.489183 41 H 10.070035 8.785542 8.104086 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128578 43 H 4.146495 2.796508 2.086466 5.128395 12.452127 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628705 4.122179 2.682956 1.561347 0.000000 16 C 5.024219 5.056563 3.890637 2.586332 1.481298 17 C 5.714569 5.736359 4.980065 3.819937 2.453980 18 C 6.258342 5.850917 5.294314 4.365695 2.817815 19 C 5.702987 4.905123 4.481225 3.868197 2.423774 20 C 4.781380 3.851014 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881245 2.615900 2.671950 23 C 8.507053 8.406088 6.082307 4.783849 4.869793 24 C 8.797182 8.378071 6.037307 4.829519 4.722852 25 C 10.196038 9.647581 7.316283 6.184647 5.963926 26 C 11.282385 10.877387 8.511690 7.334570 7.169022 27 C 12.573999 12.067738 9.713643 8.584936 8.349694 28 C 12.880817 12.162917 9.875599 8.845534 8.506673 29 C 11.952307 11.086745 8.876176 7.929061 7.529439 30 C 10.587397 9.782282 7.545869 6.557559 6.198210 31 C 14.279608 13.501058 11.237159 10.243272 9.869063 32 H 1.080357 3.137543 4.463961 4.873687 5.390920 33 H 3.152845 1.080373 2.872351 4.071643 4.444642 34 H 5.138248 5.499736 4.171005 2.766480 2.224052 35 H 7.320255 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022082 5.721890 5.844137 38 H 11.212667 10.999957 8.625032 7.392712 7.329315 39 H 13.427760 13.012466 10.638074 9.481860 9.281482 40 H 12.381021 11.361406 9.251390 8.409322 7.941499 41 H 9.910306 8.963297 6.817202 5.928380 5.508893 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064911 3.639397 2.650409 22 C 3.088596 4.139919 4.662528 4.592850 3.875154 23 C 4.715959 5.577411 6.323500 6.625962 6.135024 24 C 4.820066 5.568031 6.007097 6.186770 5.769615 25 C 6.076250 6.649487 6.900600 7.103954 6.835676 26 C 7.117866 7.662525 8.026933 8.355890 8.122758 27 C 8.330986 8.774397 9.005089 9.331545 9.188253 28 C 8.636350 8.996405 9.002704 9.223554 9.150601 29 C 7.811306 8.161140 8.023273 8.114814 8.038884 30 C 6.503714 6.954188 6.912179 6.977226 6.801480 31 C 10.003361 10.292204 10.215293 10.439643 10.434592 32 H 5.542348 6.151438 6.821017 6.422994 5.614798 33 H 5.553292 6.154427 6.026917 4.910641 3.901630 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391681 4.383879 3.707711 2.727290 37 H 5.540311 6.346030 7.181655 7.589425 7.141487 38 H 7.142909 7.748301 8.297398 8.704435 8.420730 39 H 9.176951 9.611919 9.914257 10.307626 10.173956 40 H 8.327650 8.601257 8.286396 8.284467 8.271978 41 H 5.986587 6.428048 6.240989 6.155339 5.961817 42 H 4.316297 5.255775 5.275261 4.260731 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296549 7.324843 9.051769 9.462699 10.891159 33 H 5.004229 6.456259 8.791101 8.601128 9.774768 34 H 2.957805 3.053302 4.256111 4.662587 6.006891 35 H 4.884521 5.290007 6.705993 6.302879 7.011532 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202069 7.348249 43 H 3.088172 4.117981 6.093898 6.143298 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614567 12.742853 11.368125 33 H 11.064288 12.184791 12.158886 11.007426 9.758436 34 H 6.903692 8.188288 8.664639 7.980485 6.655712 35 H 8.074134 8.937200 8.865919 7.917901 6.933962 36 H 6.279596 7.341874 7.314928 6.218887 4.926341 37 H 2.908178 4.245191 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626666 9.738885 9.746297 8.644192 7.374245 43 H 8.543063 9.754991 9.981951 9.051311 7.732979 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061702 5.527240 6.130957 0.000000 35 H 9.992743 7.849685 7.017687 4.186072 0.000000 36 H 8.633577 6.862100 4.857737 3.968877 5.133712 37 H 6.629224 9.746042 9.767423 4.952509 7.506899 38 H 4.585856 11.765857 11.286049 6.767894 8.399094 39 H 2.674226 14.043830 13.169395 8.954183 9.822169 40 H 2.674246 13.218543 11.182847 8.615165 8.125718 41 H 4.599750 10.742147 8.866520 6.285831 6.313399 42 H 11.054008 5.194374 2.568139 4.800213 6.249700 43 H 11.343287 4.809711 3.514596 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639115 2.235958 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.533026 6.343163 4.959136 4.302033 0.000000 41 H 4.109015 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871643 10.715895 8.898264 43 H 3.242773 6.967334 8.596825 10.638578 9.472985 41 42 43 41 H 0.000000 42 H 6.538652 0.000000 43 H 7.079681 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674792833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -0.000009 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1835 684. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000447 -0.000000086 -0.000001143 2 9 0.000000270 0.000002074 -0.000000075 3 9 0.000000608 0.000001128 0.000001052 4 8 -0.000000235 0.000000779 -0.000000880 5 1 -0.000000223 0.000001179 -0.000000981 6 7 0.000000423 0.000002252 0.000000164 7 7 -0.000000070 0.000001722 -0.000000567 8 7 0.000000145 0.000001309 -0.000000115 9 7 -0.000000100 -0.000000738 0.000000005 10 7 -0.000000168 -0.000003579 0.000000699 11 6 0.000000106 0.000002232 -0.000000426 12 6 0.000000375 0.000001608 0.000000398 13 6 0.000000089 0.000000609 -0.000000037 14 6 -0.000000010 0.000000535 -0.000000212 15 6 0.000000160 0.000000886 0.000000205 16 6 0.000000114 0.000001302 -0.000000097 17 6 0.000000309 0.000001701 0.000000245 18 6 0.000000488 0.000001506 0.000000925 19 6 0.000000670 0.000001521 0.000001125 20 6 0.000000541 0.000001088 0.000000913 21 6 0.000000032 0.000000097 0.000000098 22 6 -0.000000191 -0.000000264 -0.000000316 23 6 -0.000000504 -0.000000707 -0.000001046 24 6 -0.000000310 -0.000000978 -0.000000470 25 6 -0.000000293 -0.000001536 -0.000000182 26 6 -0.000000481 -0.000001850 -0.000000638 27 6 -0.000000458 -0.000002346 -0.000000351 28 6 -0.000000241 -0.000002643 0.000000239 29 6 -0.000000039 -0.000002288 0.000000692 30 6 -0.000000072 -0.000001817 0.000000420 31 6 -0.000000241 -0.000003108 0.000000542 32 1 0.000000037 0.000002701 -0.000000797 33 1 0.000000518 0.000001377 0.000000823 34 1 -0.000000075 0.000001303 -0.000000622 35 1 0.000000690 0.000001641 0.000001138 36 1 0.000000181 -0.000000156 0.000000470 37 1 -0.000000694 -0.000000832 -0.000001464 38 1 -0.000000665 -0.000001702 -0.000001114 39 1 -0.000000618 -0.000002615 -0.000000690 40 1 0.000000141 -0.000002464 0.000001185 41 1 0.000000095 -0.000001532 0.000000747 42 1 0.000000246 0.000000412 0.000000480 43 1 -0.000000100 0.000000279 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 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= -4.55D-12 DEPred=-2.58D-11 R= 1.76D-01 Trust test= 1.76D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.44446676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75085 0.24915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00001 0.00000 0.00001 -0.82764 D21 -2.98107 0.00000 0.00000 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00001 1.22520 D23 2.30569 0.00000 0.00001 0.00000 0.00001 2.30570 D24 0.15227 0.00000 0.00001 0.00000 0.00001 0.15228 D25 -1.92465 0.00000 0.00001 0.00000 0.00001 -1.92464 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00000 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00001 0.00000 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00001 -0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00001 -0.00000 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 -0.00000 -0.00001 -2.05116 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11251 -0.00000 -0.00000 -0.00000 -0.00001 -0.11252 D76 3.01610 -0.00000 -0.00000 -0.00000 -0.00001 3.01610 D77 1.20741 -0.00000 -0.00000 -0.00000 -0.00001 1.20740 D78 -1.94716 -0.00000 -0.00000 -0.00000 -0.00001 -1.94717 D79 -2.72964 0.00000 -0.00000 -0.00000 -0.00000 -2.72964 D80 0.39898 -0.00000 -0.00000 -0.00000 -0.00001 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11803 0.00000 0.00000 -0.00000 0.00000 -3.11803 D86 0.02456 0.00000 0.00000 -0.00000 0.00000 0.02456 D87 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02615 D88 -3.11445 -0.00000 0.00000 -0.00000 0.00000 -3.11445 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.721402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297846 7.303294 2 9 0 -1.115641 7.886393 3.839864 3 9 0 3.871899 9.625124 3.880112 4 8 0 3.127782 5.625978 4.908662 5 1 0 3.270905 5.387740 3.971048 6 7 0 5.252027 7.466604 0.949483 7 7 0 4.356780 6.058994 2.460667 8 7 0 4.951648 7.099766 3.082302 9 7 0 2.052685 7.546135 8.478881 10 7 0 -0.381802 9.414916 15.449800 11 6 0 4.559814 6.325046 1.182947 12 6 0 5.477026 7.928106 2.168052 13 6 0 4.940472 7.187582 4.534566 14 6 0 3.542869 6.931886 5.064723 15 6 0 2.414153 8.001717 4.925911 16 6 0 1.062402 7.494062 4.595308 17 6 0 0.109810 8.335920 4.151105 18 6 0 0.327165 9.769159 4.247155 19 6 0 1.611799 10.168328 4.193307 20 6 0 2.643330 9.340764 4.360059 21 6 0 3.073885 7.582649 6.296118 22 6 0 2.299754 6.919805 7.366342 23 6 0 1.022793 5.519427 8.877778 24 6 0 1.327071 6.766035 9.352727 25 6 0 0.954271 7.320376 10.668123 26 6 0 0.241144 6.558305 11.603451 27 6 0 -0.105409 7.092057 12.834249 28 6 0 0.262348 8.406721 13.145967 29 6 0 0.975550 9.178424 12.222372 30 6 0 1.316567 8.633882 10.993329 31 6 0 -0.094557 8.965121 14.422057 32 1 0 4.195702 5.673668 0.401731 33 1 0 5.998603 8.836135 2.433846 34 1 0 0.841136 6.442102 4.726856 35 1 0 -0.509903 10.399822 4.541520 36 1 0 3.695285 8.382445 6.686671 37 1 0 0.469813 4.725186 9.357371 38 1 0 -0.047428 5.538260 11.375013 39 1 0 -0.657064 6.498816 13.554638 40 1 0 1.257288 10.195661 12.470167 41 1 0 1.868329 9.222208 10.270108 42 1 0 5.320281 8.165742 4.818336 43 1 0 5.591560 6.411087 4.944982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943347 5.282079 0.000000 4 O 2.826295 4.925287 4.195806 0.000000 5 H 3.701049 5.049977 4.280757 0.977937 0.000000 6 N 7.612921 7.005549 3.892627 4.855452 4.168497 7 N 5.593533 5.932029 3.868748 2.773196 1.977614 8 N 5.646224 6.164794 2.860033 2.972227 2.558476 9 N 2.566861 5.628014 5.364737 4.193960 5.144248 10 N 9.353954 11.733095 12.328659 11.738349 12.701266 11 C 6.848807 6.458158 4.317225 4.052204 3.211438 12 C 6.916420 6.801467 2.896110 4.281318 3.817227 13 C 4.688254 6.135753 2.740761 2.421652 2.518816 14 C 3.348990 4.910507 2.960590 1.379148 1.911668 15 C 3.677949 3.694895 2.419539 2.480665 2.911814 16 C 3.537951 2.338481 3.598083 2.802449 3.115089 17 C 4.645228 1.341892 3.986075 4.126238 4.326281 18 C 5.578234 2.406737 3.566596 5.044502 5.285704 19 C 5.778946 3.573665 2.345466 4.841785 5.065180 20 C 5.095993 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865961 3.262761 2.399271 3.203497 22 C 1.743664 5.003525 4.684463 2.898243 3.849465 23 C 1.713995 5.962885 7.067589 4.494020 5.398828 24 C 2.543326 6.133001 6.678327 4.928693 5.885632 25 C 3.989335 7.157515 7.739606 6.384867 7.345249 26 C 4.701210 7.992369 9.068502 7.349974 8.294772 27 C 6.077616 9.085730 10.119880 8.684345 9.636417 28 C 6.764861 9.421950 10.018454 9.154039 10.116560 29 C 6.303063 8.735494 8.842040 8.410846 9.366018 30 C 4.986522 7.592525 7.623000 7.025038 7.979304 31 C 8.198426 10.685928 11.282774 10.584802 11.547622 32 H 7.361259 6.702782 5.274276 4.631971 3.698247 33 H 7.418202 7.313780 2.690178 4.967035 4.657763 34 H 2.936423 2.588765 4.475950 2.434721 2.754397 35 H 6.195033 2.678911 4.498645 6.013080 6.304039 36 H 3.745096 5.612075 3.074446 3.328886 4.064844 37 H 2.443465 6.553608 8.098391 5.259965 6.107173 38 H 4.422868 7.964500 9.393461 7.204398 8.114966 39 H 6.775224 9.824077 11.130219 9.478387 10.416748 40 H 7.130894 9.243680 8.997263 9.030897 9.970244 41 H 4.923903 7.213634 6.708851 6.577553 7.506565 42 H 5.270351 6.515869 2.260060 3.356429 3.554593 43 H 4.715470 6.955887 3.797527 2.586100 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613573 6.142173 0.000000 10 N 15.677855 14.227929 13.666039 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190172 14.592508 13 C 3.609396 2.432173 1.454960 4.901580 12.346253 14 C 4.488022 2.864525 2.437794 3.775503 11.376217 15 C 4.914454 3.691260 3.263632 3.600251 10.980288 16 C 5.553895 4.179597 4.191765 4.008180 11.117347 17 C 6.119517 5.106734 5.110168 4.809175 11.360741 18 C 6.358511 5.761480 5.465198 5.082003 11.230645 19 C 5.574313 5.236753 4.669582 5.043453 11.456471 20 C 4.685062 4.160963 3.461657 4.531473 11.495185 21 C 5.774450 4.321809 3.753370 2.410111 9.954339 22 C 7.084560 5.388692 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177808 2.308104 7.767831 24 C 9.301107 7.561716 7.250322 1.377926 6.863754 25 C 10.627513 8.973878 8.577434 2.459728 5.388565 26 C 11.808513 10.038838 9.751513 3.744386 4.831427 27 C 13.041858 11.339734 10.985188 4.881884 3.509014 28 C 13.211167 11.681260 11.179223 5.072239 2.595965 29 C 12.177709 10.791406 10.181898 4.223543 3.509220 30 C 10.850309 9.416967 8.840343 2.836813 4.832661 31 C 14.571951 13.089493 12.551246 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167711 33 H 2.153213 3.226270 2.128753 7.333268 14.507226 34 H 5.896957 4.200254 4.475868 4.094439 11.194407 35 H 7.396373 6.845242 6.545856 5.496653 10.953403 36 H 6.014776 4.867762 4.026809 2.570907 9.720137 37 H 10.053731 8.028205 8.068579 3.351863 7.735407 38 H 11.853033 9.956594 9.808064 4.102392 5.634196 39 H 13.955067 12.182294 11.894899 5.848328 3.488703 40 H 12.495273 11.265387 10.552955 4.856234 3.489182 41 H 10.070035 8.785538 8.104084 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945774 12.128570 43 H 4.146493 2.796511 2.086466 5.128393 12.452118 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622723 1.516490 0.000000 15 C 4.628700 4.122183 2.682956 1.561348 0.000000 16 C 5.024210 5.056567 3.890636 2.586331 1.481298 17 C 5.714552 5.736360 4.980063 3.819936 2.453980 18 C 6.258322 5.850915 5.294313 4.365695 2.817815 19 C 5.702970 4.905123 4.481224 3.868198 2.423775 20 C 4.781370 3.851017 3.153333 2.666161 1.471652 21 C 5.471203 4.789087 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507054 8.406090 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037305 4.829518 4.722855 25 C 10.196037 9.647582 7.316280 6.184646 5.963931 26 C 11.282385 10.877388 8.511686 7.334570 7.169027 27 C 12.573999 12.067738 9.713639 8.584936 8.349699 28 C 12.880816 12.162917 9.875594 8.845533 8.506680 29 C 11.952306 11.086745 8.876171 7.929060 7.529446 30 C 10.587396 9.782282 7.545865 6.557558 6.198216 31 C 14.279607 13.501058 11.237154 10.243271 9.869071 32 H 1.080357 3.137543 4.463961 4.873685 5.390913 33 H 3.152845 1.080373 2.872350 4.071647 4.444651 34 H 5.138244 5.499742 4.171004 2.766479 2.224051 35 H 7.320234 6.898264 6.326541 5.359597 3.801154 36 H 5.938962 4.878415 2.758576 2.181299 2.210549 37 H 9.279486 9.328300 7.022081 5.721889 5.844137 38 H 11.212667 10.999958 8.625028 7.392711 7.329318 39 H 13.427760 13.012466 10.638069 9.481859 9.281488 40 H 12.381020 11.361406 9.251386 8.409322 7.941506 41 H 9.910304 8.963297 6.817199 5.928380 5.508898 42 H 4.145181 2.665529 1.087004 2.177683 2.912741 43 H 3.901898 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064916 3.639402 2.650409 22 C 3.088599 4.139926 4.662537 4.592857 3.875155 23 C 4.715963 5.577419 6.323511 6.625970 6.135026 24 C 4.820074 5.568046 6.007115 6.186783 5.769619 25 C 6.076261 6.649509 6.900625 7.103972 6.835683 26 C 7.117877 7.662547 8.026959 8.355908 8.122765 27 C 8.330999 8.774423 9.005120 9.331566 9.188261 28 C 8.636365 8.996434 9.002738 9.223578 9.150612 29 C 7.811321 8.161168 8.023307 8.114839 8.038894 30 C 6.503727 6.954212 6.912209 6.977248 6.801489 31 C 10.003378 10.292235 10.215330 10.439669 10.434603 32 H 5.542336 6.151416 6.820991 6.422972 5.614785 33 H 5.553302 6.154436 6.026926 4.910650 3.901641 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391685 4.383885 3.707716 2.727290 37 H 5.540314 6.346038 7.181665 7.589432 7.141489 38 H 7.142918 7.748320 8.297420 8.704451 8.420736 39 H 9.176965 9.611945 9.914287 10.307647 10.173965 40 H 8.327666 8.601286 8.286432 8.284493 8.271990 41 H 5.986599 6.428071 6.241018 6.155361 5.961826 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462698 10.891158 33 H 5.004233 6.456263 8.791104 8.601131 9.774770 34 H 2.957804 3.053303 4.256112 4.662591 6.006898 35 H 4.884528 5.290020 6.706008 6.302904 7.011566 36 H 1.085515 2.132786 4.487765 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202065 7.348244 43 H 3.088173 4.117981 6.093897 6.143295 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614566 12.742851 11.368124 33 H 11.064289 12.184792 12.158888 11.007428 9.758438 34 H 6.903699 8.188298 8.664650 7.980495 6.655721 35 H 8.074169 8.937241 8.865965 7.917946 6.934002 36 H 6.279594 7.341873 7.314927 6.218885 4.926340 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626661 9.738880 9.746291 8.644187 7.374240 43 H 8.543058 9.754984 9.981944 9.051304 7.732974 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061713 5.527234 6.130967 0.000000 35 H 9.992792 7.849656 7.017696 4.186072 0.000000 36 H 8.633575 6.862096 4.857739 3.968876 5.133721 37 H 6.629224 9.746043 9.767426 4.952510 7.506914 38 H 4.585856 11.765858 11.286050 6.767900 8.399124 39 H 2.674226 14.043831 13.169396 8.954193 9.822210 40 H 2.674246 13.218542 11.182849 8.615176 8.125767 41 H 4.599750 10.742145 8.866522 6.285839 6.313437 42 H 11.054001 5.194373 2.568140 4.800213 6.249703 43 H 11.343279 4.809713 3.514591 4.755531 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639114 2.235958 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.533024 6.343163 4.959136 4.302033 0.000000 41 H 4.109014 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871638 10.715889 8.898258 43 H 3.242775 6.967333 8.596819 10.638571 9.472978 41 42 43 41 H 0.000000 42 H 6.538648 0.000000 43 H 7.079676 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672026583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1930 59. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000455 -0.000000107 -0.000001093 2 9 0.000000273 0.000002098 -0.000000040 3 9 0.000000554 0.000001102 0.000001050 4 8 -0.000000257 0.000000756 -0.000000870 5 1 -0.000000233 0.000001180 -0.000000969 6 7 0.000000288 0.000002277 0.000000103 7 7 0.000000096 0.000001667 -0.000000597 8 7 0.000000142 0.000001272 -0.000000023 9 7 -0.000000124 -0.000000691 -0.000000031 10 7 -0.000000237 -0.000003536 0.000000730 11 6 0.000000123 0.000002236 -0.000000434 12 6 0.000000330 0.000001633 0.000000378 13 6 0.000000082 0.000000588 -0.000000026 14 6 -0.000000001 0.000000670 -0.000000250 15 6 0.000000247 0.000000831 0.000000223 16 6 0.000000133 0.000001315 -0.000000160 17 6 0.000000256 0.000001697 0.000000210 18 6 0.000000591 0.000001650 0.000000941 19 6 0.000000645 0.000001366 0.000001231 20 6 0.000000501 0.000001143 0.000000834 21 6 0.000000055 0.000000133 0.000000031 22 6 -0.000000145 -0.000000246 -0.000000313 23 6 -0.000000514 -0.000000730 -0.000001061 24 6 -0.000000310 -0.000001024 -0.000000445 25 6 -0.000000273 -0.000001564 -0.000000221 26 6 -0.000000511 -0.000001882 -0.000000559 27 6 -0.000000454 -0.000002289 -0.000000354 28 6 -0.000000263 -0.000002537 0.000000343 29 6 -0.000000095 -0.000002346 0.000000752 30 6 -0.000000044 -0.000001723 0.000000477 31 6 -0.000000132 -0.000003241 0.000000305 32 1 0.000000055 0.000002698 -0.000000777 33 1 0.000000507 0.000001420 0.000000836 34 1 -0.000000078 0.000001262 -0.000000634 35 1 0.000000692 0.000001607 0.000001191 36 1 0.000000163 -0.000000188 0.000000479 37 1 -0.000000691 -0.000000842 -0.000001465 38 1 -0.000000668 -0.000001704 -0.000001115 39 1 -0.000000624 -0.000002616 -0.000000719 40 1 0.000000139 -0.000002476 0.000001157 41 1 0.000000105 -0.000001539 0.000000751 42 1 0.000000239 0.000000389 0.000000472 43 1 -0.000000107 0.000000292 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.18D-11 DEPred=-4.72D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.35636711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64379 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00038 D20 -0.82764 -0.00000 0.00000 -0.00002 -0.00002 -0.82766 D21 -2.98106 -0.00000 0.00000 -0.00002 -0.00002 -2.98108 D22 1.22520 -0.00000 0.00000 -0.00002 -0.00002 1.22518 D23 2.30570 -0.00000 0.00000 -0.00002 -0.00002 2.30567 D24 0.15228 -0.00000 0.00000 -0.00002 -0.00002 0.15226 D25 -1.92464 -0.00000 0.00000 -0.00002 -0.00002 -1.92467 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 0.00000 -0.00001 -0.00001 -2.96570 D34 0.81832 -0.00000 0.00000 -0.00001 -0.00001 0.81831 D35 -0.48577 0.00000 0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 -0.00000 0.00000 -0.00001 -0.00001 -0.86351 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00001 2.92050 D38 1.61642 0.00000 0.00000 -0.00001 -0.00001 1.61641 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55995 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00001 -0.00001 0.07448 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00000 -0.00002 -0.00002 -2.86870 D48 0.28797 -0.00000 0.00000 -0.00002 -0.00002 0.28795 D49 -0.27982 -0.00000 0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 0.00000 -0.00001 -0.00001 2.87682 D51 2.30128 -0.00000 0.00000 -0.00002 -0.00002 2.30126 D52 -0.82525 -0.00000 0.00000 -0.00002 -0.00002 -0.82527 D53 0.05977 0.00000 0.00000 0.00003 0.00003 0.05980 D54 3.06511 0.00000 0.00000 0.00002 0.00002 3.06514 D55 -2.48636 0.00000 0.00000 0.00002 0.00002 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 0.00000 0.00003 0.00003 1.22671 D58 -2.05116 0.00000 0.00000 0.00002 0.00002 -2.05113 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00001 -0.00001 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21028 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43676 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11252 0.00000 0.00000 0.00002 0.00002 -0.11250 D76 3.01610 0.00000 0.00000 0.00003 0.00003 3.01612 D77 1.20740 0.00000 0.00000 0.00002 0.00002 1.20742 D78 -1.94717 0.00000 0.00000 0.00002 0.00002 -1.94714 D79 -2.72964 -0.00000 0.00000 0.00002 0.00002 -2.72963 D80 0.39897 0.00000 0.00000 0.00002 0.00002 0.39899 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11803 -0.00000 0.00000 -0.00001 -0.00001 -3.11804 D86 0.02456 -0.00000 0.00000 -0.00001 -0.00001 0.02456 D87 0.02615 -0.00000 0.00000 -0.00000 -0.00000 0.02614 D88 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.960703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662899 5.297828 7.303302 2 9 0 -1.115653 7.886430 3.839954 3 9 0 3.871896 9.625121 3.880091 4 8 0 3.127789 5.625975 4.908651 5 1 0 3.270912 5.387736 3.971038 6 7 0 5.251992 7.466596 0.949459 7 7 0 4.356794 6.058970 2.460656 8 7 0 4.951646 7.099758 3.082282 9 7 0 2.052705 7.546126 8.478878 10 7 0 -0.381872 9.414940 15.449757 11 6 0 4.559808 6.325024 1.182933 12 6 0 5.476994 7.928107 2.168024 13 6 0 4.940480 7.187577 4.534546 14 6 0 3.542881 6.931881 5.064715 15 6 0 2.414169 8.001715 4.925921 16 6 0 1.062408 7.494072 4.595337 17 6 0 0.109809 8.335944 4.151173 18 6 0 0.327175 9.769181 4.247243 19 6 0 1.611811 10.168340 4.193367 20 6 0 2.643341 9.340767 4.360077 21 6 0 3.073912 7.582639 6.296119 22 6 0 2.299784 6.919793 7.366344 23 6 0 1.022827 5.519411 8.877781 24 6 0 1.327092 6.766025 9.352725 25 6 0 0.954277 7.320372 10.668114 26 6 0 0.241143 6.558304 11.603439 27 6 0 -0.105429 7.092063 12.834228 28 6 0 0.262316 8.406731 13.145941 29 6 0 0.975526 9.178432 12.222350 30 6 0 1.316561 8.633882 10.993315 31 6 0 -0.094610 8.965138 14.422021 32 1 0 4.195703 5.673635 0.401723 33 1 0 5.998554 8.836149 2.433810 34 1 0 0.841140 6.442111 4.726871 35 1 0 -0.509880 10.399843 4.541643 36 1 0 3.695319 8.382429 6.686671 37 1 0 0.469852 4.725168 9.357375 38 1 0 -0.047422 5.538256 11.375004 39 1 0 -0.657091 6.498824 13.554614 40 1 0 1.257254 10.195672 12.470140 41 1 0 1.868329 9.222207 10.270097 42 1 0 5.320289 8.165739 4.818310 43 1 0 5.591572 6.411085 4.944959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943358 5.282073 0.000000 4 O 2.826293 4.925299 4.195808 0.000000 5 H 3.701050 5.050011 4.280758 0.977937 0.000000 6 N 7.612914 7.005578 3.892622 4.855444 4.168486 7 N 5.593534 5.932094 3.868767 2.773197 1.977612 8 N 5.646221 6.164822 2.860039 2.972224 2.558470 9 N 2.566861 5.627958 5.364748 4.193961 5.144249 10 N 9.353953 11.732958 12.328661 11.738351 12.701268 11 C 6.848804 6.458219 4.317236 4.052200 3.211431 12 C 6.916413 6.801476 2.896096 4.281310 3.817216 13 C 4.688251 6.135763 2.740767 2.421653 2.518814 14 C 3.348990 4.910513 2.960595 1.379148 1.911669 15 C 3.677955 3.694895 2.419540 2.480664 2.911820 16 C 3.537959 2.338481 3.598079 2.802455 3.115107 17 C 4.645229 1.341892 3.986071 4.126246 4.326309 18 C 5.578230 2.406737 3.566595 5.044507 5.285729 19 C 5.778943 3.573663 2.345467 4.841787 5.065196 20 C 5.095998 4.063946 1.349293 3.786199 4.021399 21 C 2.868054 4.865952 3.262775 2.399271 3.203499 22 C 1.743664 5.003501 4.684474 2.898243 3.849466 23 C 1.713995 5.962850 7.067599 4.494020 5.398829 24 C 2.543326 6.132941 6.678337 4.928693 5.885633 25 C 3.989334 7.157429 7.739614 6.384868 7.345250 26 C 4.701210 7.992278 9.068508 7.349976 8.294774 27 C 6.077616 9.085623 10.119885 8.684347 9.636418 28 C 6.764861 9.421831 10.018459 9.154042 10.116562 29 C 6.303063 8.735379 8.842045 8.410848 9.366019 30 C 4.986522 7.592425 7.623007 7.025040 7.979306 31 C 8.198425 10.685799 11.282776 10.584804 11.547623 32 H 7.361258 6.702865 5.274291 4.631967 3.698241 33 H 7.418191 7.313764 2.690145 4.967026 4.657751 34 H 2.936437 2.588767 4.475944 2.434725 2.754412 35 H 6.195021 2.678912 4.498645 6.013082 6.304062 36 H 3.745093 5.612064 3.074468 3.328887 4.064846 37 H 2.443465 6.553575 8.098400 5.259964 6.107173 38 H 4.422868 7.964422 9.393468 7.204399 8.114968 39 H 6.775224 9.823969 11.130223 9.478389 10.416749 40 H 7.130893 9.243560 8.997267 9.030899 9.970246 41 H 4.923903 7.213542 6.708859 6.577554 7.506567 42 H 5.270350 6.515868 2.260065 3.356430 3.554591 43 H 4.715464 6.955900 3.797533 2.586106 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613582 6.142178 0.000000 10 N 15.677855 14.227939 13.666050 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810728 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592513 13 C 3.609396 2.432173 1.454960 4.901587 12.346271 14 C 4.488019 2.864534 2.437794 3.775504 11.376220 15 C 4.914453 3.691285 3.263636 3.600240 10.980264 16 C 5.553899 4.179636 4.191777 4.008154 11.117290 17 C 6.119542 5.106793 5.110193 4.809126 11.360634 18 C 6.358545 5.761543 5.465224 5.081945 11.230520 19 C 5.574341 5.236806 4.669604 5.043411 11.456383 20 C 4.685071 4.160999 3.461669 4.531458 11.495148 21 C 5.774450 4.321820 3.753372 2.410111 9.954339 22 C 7.084557 5.388700 5.041622 1.300413 8.874605 23 C 9.194328 7.251618 7.177808 2.308104 7.767831 24 C 9.301104 7.561722 7.250326 1.377926 6.863753 25 C 10.627511 8.973886 8.577440 2.459728 5.388564 26 C 11.808510 10.038845 9.751519 3.744387 4.831427 27 C 13.041855 11.339741 10.985196 4.881884 3.509013 28 C 13.211166 11.681269 11.179232 5.072239 2.595965 29 C 12.177710 10.791417 10.181908 4.223543 3.509220 30 C 10.850310 9.416977 8.840352 2.836814 4.832660 31 C 14.571950 13.089503 12.551256 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167712 33 H 2.153213 3.226270 2.128753 7.333262 14.507230 34 H 5.896951 4.200280 4.475872 4.094423 11.194362 35 H 7.396411 6.845305 6.545882 5.496578 10.953236 36 H 6.014781 4.867774 4.026813 2.570912 9.720146 37 H 10.053723 8.028206 8.068578 3.351863 7.735406 38 H 11.853028 9.956599 9.808068 4.102392 5.634195 39 H 13.955063 12.182300 11.894906 5.848328 3.488703 40 H 12.495274 11.265400 10.552966 4.856233 3.489183 41 H 10.070037 8.785550 8.104092 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945784 12.128595 43 H 4.146497 2.796502 2.086466 5.128400 12.452148 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058404 3.622717 1.516490 0.000000 15 C 4.628716 4.122173 2.682954 1.561346 0.000000 16 C 5.024239 5.056561 3.890640 2.586334 1.481298 17 C 5.714607 5.736365 4.980071 3.819939 2.453980 18 C 6.258385 5.850926 5.294317 4.365695 2.817814 19 C 5.703023 4.905130 4.481226 3.868196 2.423772 20 C 4.781400 3.851012 3.153334 2.666162 1.471652 21 C 5.471211 4.789083 2.596784 1.469617 1.577444 22 C 6.610297 6.175265 3.881245 2.615900 2.671948 23 C 8.507052 8.406085 6.082308 4.783850 4.869791 24 C 8.797183 8.378070 6.037311 4.829520 4.722845 25 C 10.196039 9.647582 7.316290 6.184648 5.963916 26 C 11.282385 10.877387 8.511698 7.334572 7.169012 27 C 12.573999 12.067739 9.713653 8.584938 8.349681 28 C 12.880819 12.162919 9.875610 8.845536 8.506659 29 C 11.952311 11.086748 8.876187 7.929063 7.529424 30 C 10.587401 9.782284 7.545878 6.557561 6.198197 31 C 14.279610 13.501061 11.237172 10.243274 9.869047 32 H 1.080357 3.137543 4.463961 4.873690 5.390936 33 H 3.152845 1.080373 2.872351 4.071637 4.444627 34 H 5.138258 5.499730 4.171007 2.766481 2.224052 35 H 7.320302 6.898276 6.326542 5.359593 3.801151 36 H 5.938972 4.878417 2.758576 2.181300 2.210550 37 H 9.279481 9.328293 7.022083 5.721890 5.844135 38 H 11.212665 10.999956 8.625038 7.392714 7.329307 39 H 13.427760 13.012467 10.638083 9.481862 9.281470 40 H 12.381026 11.361410 9.251402 8.409325 7.941482 41 H 9.910311 8.963300 6.817211 5.928382 5.508880 42 H 4.145181 2.665529 1.087004 2.177682 2.912734 43 H 3.901894 3.166362 1.093298 2.117240 3.553359 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332937 0.000000 21 C 2.635651 3.735528 4.064901 3.639389 2.650409 22 C 3.088589 4.139903 4.662509 4.592837 3.875151 23 C 4.715950 5.577390 6.323477 6.625947 6.135021 24 C 4.820048 5.567995 6.007057 6.186743 5.769606 25 C 6.076223 6.649438 6.900544 7.103915 6.835661 26 C 7.117839 7.662475 8.026877 8.355851 8.122743 27 C 8.330954 8.774339 9.005022 9.331499 9.188235 28 C 8.636315 8.996339 9.002628 9.223502 9.150580 29 C 7.811270 8.161075 8.023196 8.114761 8.038862 30 C 6.503683 6.954130 6.912111 6.977179 6.801462 31 C 10.003323 10.292133 10.215210 10.439585 10.434568 32 H 5.542376 6.151487 6.821072 6.423040 5.614824 33 H 5.553279 6.154418 6.026908 4.910630 3.901615 34 H 1.082997 2.110184 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477798 4.391674 4.383866 3.707701 2.727291 37 H 5.540304 6.346012 7.181634 7.589411 7.141484 38 H 7.142886 7.748259 8.297351 8.704403 8.420718 39 H 9.176920 9.611860 9.914191 10.307580 10.173938 40 H 8.327613 8.601188 8.286313 8.284409 8.271954 41 H 5.986557 6.427993 6.240922 6.155292 5.961799 42 H 4.316296 5.255773 5.275256 4.260725 2.959176 43 H 4.669950 5.863865 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230513 32 H 6.296556 7.324846 9.051768 9.462700 10.891160 33 H 5.004223 6.456254 8.791096 8.601125 9.774767 34 H 2.957806 3.053300 4.256106 4.662574 6.006871 35 H 4.884506 5.289981 6.705960 6.302826 7.011458 36 H 1.085515 2.132787 4.487766 3.915240 4.949056 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045258 2.677188 2.147297 42 H 2.751387 4.143466 6.476923 6.202075 7.348259 43 H 3.088169 4.117981 6.093899 6.143304 7.421982 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231737 13.614568 12.742856 11.368129 33 H 11.064287 12.184792 12.158889 11.007428 9.758437 34 H 6.903671 8.188264 8.664612 7.980458 6.655689 35 H 8.074059 8.937112 8.865818 7.917799 6.933872 36 H 6.279599 7.341879 7.314934 6.218893 4.926347 37 H 2.908177 4.245191 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738898 9.746312 8.644207 7.374258 43 H 8.543075 9.755006 9.981968 9.051327 7.732992 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448439 4.169070 0.000000 34 H 10.061671 5.527256 6.130944 0.000000 35 H 9.992633 7.849745 7.017679 4.186073 0.000000 36 H 8.633583 6.862108 4.857734 3.968877 5.133694 37 H 6.629224 9.746039 9.767418 4.952506 7.506870 38 H 4.585855 11.765855 11.286048 6.767877 8.399031 39 H 2.674226 14.043828 13.169396 8.954159 9.822081 40 H 2.674246 13.218548 11.182851 8.615137 8.125609 41 H 4.599749 10.742153 8.866521 6.285809 6.313311 42 H 11.054024 5.194374 2.568138 4.800212 6.249691 43 H 11.343306 4.809707 3.514603 4.755537 7.300725 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639118 2.235958 0.000000 39 H 8.346262 4.693897 2.458677 0.000000 40 H 6.533033 6.343163 4.959136 4.302033 0.000000 41 H 4.109021 4.797099 4.296791 4.958086 2.482184 42 H 2.485610 7.481135 8.871652 10.715908 8.898279 43 H 3.242767 6.967335 8.596835 10.638593 9.473002 41 42 43 41 H 0.000000 42 H 6.538664 0.000000 43 H 7.079692 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276425 0.0637330 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3680624872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1730 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 1243. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000412 -0.000000081 -0.000001217 2 9 0.000000206 0.000002004 -0.000000125 3 9 0.000000578 0.000001132 0.000001083 4 8 -0.000000184 0.000000777 -0.000000957 5 1 -0.000000226 0.000001154 -0.000000955 6 7 0.000000445 0.000002212 0.000000106 7 7 -0.000000090 0.000001747 -0.000000541 8 7 0.000000104 0.000001284 -0.000000110 9 7 -0.000000127 -0.000000763 0.000000023 10 7 -0.000000149 -0.000003590 0.000000676 11 6 0.000000104 0.000002285 -0.000000437 12 6 0.000000421 0.000001566 0.000000459 13 6 0.000000026 0.000000645 0.000000001 14 6 -0.000000040 0.000000502 -0.000000174 15 6 0.000000144 0.000000969 0.000000179 16 6 0.000000139 0.000001278 -0.000000051 17 6 0.000000370 0.000001779 0.000000293 18 6 0.000000560 0.000001450 0.000000890 19 6 0.000000683 0.000001456 0.000001085 20 6 0.000000491 0.000001167 0.000000897 21 6 0.000000075 0.000000081 0.000000133 22 6 -0.000000237 -0.000000306 -0.000000315 23 6 -0.000000468 -0.000000688 -0.000001008 24 6 -0.000000323 -0.000000938 -0.000000497 25 6 -0.000000298 -0.000001487 -0.000000118 26 6 -0.000000477 -0.000001854 -0.000000724 27 6 -0.000000446 -0.000002266 -0.000000302 28 6 -0.000000249 -0.000002736 0.000000205 29 6 -0.000000035 -0.000002269 0.000000708 30 6 -0.000000077 -0.000001910 0.000000362 31 6 -0.000000279 -0.000003057 0.000000662 32 1 0.000000033 0.000002716 -0.000000807 33 1 0.000000512 0.000001382 0.000000814 34 1 -0.000000090 0.000001310 -0.000000631 35 1 0.000000685 0.000001660 0.000001144 36 1 0.000000176 -0.000000141 0.000000473 37 1 -0.000000708 -0.000000820 -0.000001458 38 1 -0.000000646 -0.000001698 -0.000001122 39 1 -0.000000614 -0.000002616 -0.000000679 40 1 0.000000147 -0.000002469 0.000001194 41 1 0.000000102 -0.000001534 0.000000724 42 1 0.000000253 0.000000414 0.000000472 43 1 -0.000000081 0.000000256 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 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= 1.23D-11 DEPred=-1.96D-11 R=-6.26D-01 Trust test=-6.26D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.57611244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22758 0.77242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01818 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13788 D5 -0.89810 -0.00000 -0.00001 0.00001 -0.00000 -0.89811 D6 1.64379 -0.00000 -0.00001 0.00001 -0.00000 1.64379 D7 2.86327 0.00000 -0.00001 0.00001 -0.00000 2.86327 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00002 -0.00001 0.00001 -0.82766 D21 -2.98108 0.00000 0.00002 -0.00001 0.00001 -2.98107 D22 1.22518 0.00000 0.00001 -0.00001 0.00001 1.22519 D23 2.30567 0.00000 0.00002 -0.00001 0.00001 2.30568 D24 0.15226 0.00000 0.00002 -0.00001 0.00001 0.15227 D25 -1.92467 0.00000 0.00002 -0.00001 0.00001 -1.92466 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D30 1.20837 0.00000 0.00001 -0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00001 -0.00001 0.00000 -1.29081 D32 -2.59490 -0.00000 0.00001 -0.00001 0.00000 -2.59490 D33 -2.96570 0.00000 0.00001 -0.00000 0.00000 -2.96570 D34 0.81831 0.00000 0.00001 -0.00001 0.00000 0.81831 D35 -0.48578 0.00000 0.00001 -0.00001 0.00000 -0.48578 D36 -0.86351 0.00000 0.00001 -0.00000 0.00000 -0.86350 D37 2.92050 0.00000 0.00001 -0.00001 0.00000 2.92051 D38 1.61641 -0.00000 0.00001 -0.00001 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00001 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 -0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86870 0.00000 0.00002 -0.00001 0.00001 -2.86870 D48 0.28795 -0.00000 0.00001 -0.00001 0.00000 0.28796 D49 -0.27983 0.00000 0.00001 -0.00001 0.00000 -0.27983 D50 2.87682 -0.00000 0.00001 -0.00000 0.00000 2.87682 D51 2.30126 0.00000 0.00002 -0.00001 0.00001 2.30127 D52 -0.82527 0.00000 0.00001 -0.00001 0.00001 -0.82527 D53 0.05980 -0.00000 -0.00002 0.00001 -0.00001 0.05979 D54 3.06514 -0.00000 -0.00002 0.00001 -0.00001 3.06513 D55 -2.48635 0.00000 -0.00001 0.00001 -0.00000 -2.48635 D56 0.51899 -0.00000 -0.00001 0.00001 -0.00000 0.51899 D57 1.22671 -0.00000 -0.00002 0.00001 -0.00001 1.22671 D58 -2.05113 -0.00000 -0.00002 0.00001 -0.00001 -2.05114 D59 -0.20717 -0.00000 -0.00001 0.00000 -0.00000 -0.20717 D60 -2.55907 -0.00000 -0.00001 0.00000 -0.00000 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21028 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00001 -0.00001 0.00000 2.74809 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11250 -0.00000 -0.00002 0.00001 -0.00001 -0.11251 D76 3.01612 -0.00000 -0.00002 0.00001 -0.00001 3.01611 D77 1.20742 -0.00000 -0.00001 0.00001 -0.00001 1.20741 D78 -1.94714 -0.00000 -0.00002 0.00001 -0.00001 -1.94715 D79 -2.72963 0.00000 -0.00001 0.00001 -0.00001 -2.72963 D80 0.39899 -0.00000 -0.00002 0.00001 -0.00001 0.39899 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11804 0.00000 0.00001 -0.00003 -0.00002 -3.11806 D86 0.02456 0.00000 0.00000 -0.00003 -0.00003 0.02453 D87 0.02614 -0.00000 0.00000 -0.00003 -0.00003 0.02612 D88 -3.11445 -0.00000 0.00000 -0.00003 -0.00003 -3.11447 D89 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 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 0.000022 0.000004 NO Predicted change in Energy=-1.214681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662890 5.297835 7.303301 2 9 0 -1.115652 7.886403 3.839924 3 9 0 3.871887 9.625125 3.880092 4 8 0 3.127792 5.625978 4.908657 5 1 0 3.270918 5.387738 3.971044 6 7 0 5.252004 7.466599 0.949467 7 7 0 4.356796 6.058978 2.460662 8 7 0 4.951647 7.099765 3.082289 9 7 0 2.052697 7.546132 8.478879 10 7 0 -0.381843 9.414931 15.449774 11 6 0 4.559816 6.325029 1.182940 12 6 0 5.477002 7.928112 2.168033 13 6 0 4.940477 7.187587 4.534553 14 6 0 3.542877 6.931886 5.064718 15 6 0 2.414160 8.001715 4.925916 16 6 0 1.062404 7.494063 4.595326 17 6 0 0.109804 8.335926 4.151149 18 6 0 0.327162 9.769164 4.247210 19 6 0 1.611796 10.168331 4.193342 20 6 0 2.643329 9.340765 4.360066 21 6 0 3.073901 7.582646 6.296118 22 6 0 2.299774 6.919799 7.366344 23 6 0 1.022820 5.519416 8.877781 24 6 0 1.327086 6.766030 9.352726 25 6 0 0.954276 7.320374 10.668117 26 6 0 0.241118 6.558315 11.603432 27 6 0 -0.105446 7.092071 12.834224 28 6 0 0.262330 8.406728 13.145951 29 6 0 0.975562 9.178420 12.222370 30 6 0 1.316590 8.633873 10.993332 31 6 0 -0.094588 8.965132 14.422035 32 1 0 4.195713 5.673640 0.401729 33 1 0 5.998562 8.836153 2.433819 34 1 0 0.841141 6.442101 4.726866 35 1 0 -0.509900 10.399824 4.541599 36 1 0 3.695303 8.382441 6.686669 37 1 0 0.469849 4.725172 9.357377 38 1 0 -0.047472 5.538277 11.374985 39 1 0 -0.657126 6.498839 13.554602 40 1 0 1.257314 10.195650 12.470171 41 1 0 1.868375 9.222191 10.270122 42 1 0 5.320282 8.165750 4.818317 43 1 0 5.591571 6.411098 4.944969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139646 0.000000 3 F 5.943355 5.282075 0.000000 4 O 2.826293 4.925295 4.195808 0.000000 5 H 3.701050 5.050002 4.280758 0.977937 0.000000 6 N 7.612916 7.005571 3.892624 4.855445 4.168489 7 N 5.593533 5.932076 3.868762 2.773196 1.977612 8 N 5.646221 6.164814 2.860037 2.972224 2.558471 9 N 2.566861 5.627977 5.364746 4.193961 5.144249 10 N 9.353954 11.733009 12.328664 11.738350 12.701267 11 C 6.848804 6.458203 4.317233 4.052201 3.211432 12 C 6.916414 6.801474 2.896100 4.281312 3.817219 13 C 4.688251 6.135760 2.740765 2.421653 2.518814 14 C 3.348989 4.910511 2.960594 1.379148 1.911669 15 C 3.677953 3.694895 2.419540 2.480665 2.911819 16 C 3.537955 2.338481 3.598080 2.802453 3.115103 17 C 4.645227 1.341892 3.986072 4.126244 4.326302 18 C 5.578230 2.406737 3.566595 5.044505 5.285723 19 C 5.778943 3.573664 2.345466 4.841786 5.065192 20 C 5.095996 4.063946 1.349293 3.786199 4.021397 21 C 2.868054 4.865954 3.262772 2.399271 3.203499 22 C 1.743664 5.003508 4.684472 2.898243 3.849466 23 C 1.713995 5.962860 7.067597 4.494020 5.398829 24 C 2.543326 6.132960 6.678335 4.928693 5.885633 25 C 3.989335 7.157459 7.739613 6.384868 7.345250 26 C 4.701210 7.992290 9.068505 7.349976 8.294774 27 C 6.077616 9.085644 10.119883 8.684347 9.636418 28 C 6.764861 9.421874 10.018460 9.154041 10.116562 29 C 6.303063 8.735439 8.842050 8.410846 9.366019 30 C 4.986522 7.592480 7.623011 7.025038 7.979305 31 C 8.198426 10.685846 11.282778 10.584803 11.547623 32 H 7.361258 6.702843 5.274287 4.631968 3.698242 33 H 7.418194 7.313768 2.690154 4.967028 4.657754 34 H 2.936432 2.588767 4.475946 2.434724 2.754409 35 H 6.195023 2.678912 4.498645 6.013081 6.304056 36 H 3.745094 5.612067 3.074463 3.328886 4.064845 37 H 2.443465 6.553585 8.098398 5.259964 6.107173 38 H 4.422869 7.964412 9.393462 7.204401 8.114969 39 H 6.775224 9.823979 11.130219 9.478390 10.416749 40 H 7.130893 9.243634 8.997275 9.030897 9.970245 41 H 4.923903 7.213612 6.708867 6.577551 7.506566 42 H 5.270351 6.515868 2.260063 3.356429 3.554591 43 H 4.715466 6.955896 3.797531 2.586105 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613579 6.142176 0.000000 10 N 15.677855 14.227936 13.666045 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592510 13 C 3.609396 2.432173 1.454960 4.901584 12.346263 14 C 4.488020 2.864531 2.437794 3.775504 11.376218 15 C 4.914453 3.691278 3.263635 3.600244 10.980274 16 C 5.553899 4.179626 4.191773 4.008163 11.117312 17 C 6.119536 5.106777 5.110186 4.809143 11.360674 18 C 6.358537 5.761526 5.465217 5.081964 11.230566 19 C 5.574334 5.236791 4.669598 5.043426 11.456416 20 C 4.685069 4.160989 3.461666 4.531464 11.495164 21 C 5.774450 4.321817 3.753371 2.410111 9.954339 22 C 7.084558 5.388698 5.041621 1.300413 8.874605 23 C 9.194329 7.251616 7.177807 2.308104 7.767831 24 C 9.301105 7.561720 7.250324 1.377926 6.863753 25 C 10.627512 8.973883 8.577437 2.459728 5.388564 26 C 11.808511 10.038843 9.751519 3.744387 4.831427 27 C 13.041856 11.339739 10.985194 4.881884 3.509013 28 C 13.211166 11.681266 11.179228 5.072239 2.595965 29 C 12.177710 10.791413 10.181902 4.223542 3.509220 30 C 10.850310 9.416973 8.840346 2.836813 4.832661 31 C 14.571951 13.089500 12.551252 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167713 33 H 2.153213 3.226270 2.128753 7.333263 14.507227 34 H 5.896953 4.200273 4.475871 4.094429 11.194381 35 H 7.396402 6.845288 6.545874 5.496603 10.953297 36 H 6.014780 4.867770 4.026812 2.570910 9.720142 37 H 10.053725 8.028205 8.068577 3.351863 7.735407 38 H 11.853029 9.956599 9.808070 4.102393 5.634195 39 H 13.955064 12.182299 11.894906 5.848328 3.488703 40 H 12.495275 11.265394 10.552958 4.856233 3.489183 41 H 10.070037 8.785545 8.104085 2.460020 5.650614 42 H 3.932108 3.305349 2.070268 4.945780 12.128584 43 H 4.146495 2.796505 2.086466 5.128396 12.452134 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622718 1.516490 0.000000 15 C 4.628713 4.122176 2.682955 1.561346 0.000000 16 C 5.024232 5.056563 3.890638 2.586333 1.481298 17 C 5.714593 5.736364 4.980068 3.819938 2.453980 18 C 6.258368 5.850923 5.294316 4.365695 2.817814 19 C 5.703009 4.905128 4.481225 3.868197 2.423773 20 C 4.781393 3.851014 3.153333 2.666162 1.471652 21 C 5.471209 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881244 2.615900 2.671950 23 C 8.507052 8.406086 6.082307 4.783849 4.869792 24 C 8.797183 8.378070 6.037309 4.829519 4.722849 25 C 10.196039 9.647582 7.316286 6.184648 5.963922 26 C 11.282385 10.877388 8.511698 7.334572 7.169012 27 C 12.573999 12.067740 9.713651 8.584938 8.349684 28 C 12.880818 12.162918 9.875603 8.845535 8.506667 29 C 11.952310 11.086746 8.876175 7.929061 7.529438 30 C 10.587401 9.782281 7.545868 6.557559 6.198211 31 C 14.279610 13.501060 11.237164 10.243273 9.869057 32 H 1.080357 3.137543 4.463961 4.873689 5.390931 33 H 3.152845 1.080373 2.872351 4.071639 4.444634 34 H 5.138255 5.499733 4.171006 2.766480 2.224052 35 H 7.320284 6.898273 6.326541 5.359594 3.801152 36 H 5.938969 4.878416 2.758575 2.181300 2.210550 37 H 9.279482 9.328294 7.022082 5.721889 5.844136 38 H 11.212665 10.999959 8.625043 7.392715 7.329301 39 H 13.427759 13.012468 10.638084 9.481862 9.281469 40 H 12.381026 11.361406 9.251387 8.409322 7.941501 41 H 9.910311 8.963296 6.817196 5.928379 5.508900 42 H 4.145181 2.665528 1.087004 2.177682 2.912735 43 H 3.901895 3.166360 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635651 3.735531 4.064906 3.639393 2.650409 22 C 3.088592 4.139910 4.662518 4.592843 3.875153 23 C 4.715954 5.577399 6.323487 6.625954 6.135023 24 C 4.820057 5.568012 6.007076 6.186757 5.769611 25 C 6.076236 6.649462 6.900572 7.103935 6.835670 26 C 7.117842 7.662484 8.026889 8.355860 8.122745 27 C 8.330961 8.774355 9.005042 9.331513 9.188239 28 C 8.636334 8.996374 9.002668 9.223530 9.150593 29 C 7.811299 8.161124 8.023252 8.114802 8.038882 30 C 6.503711 6.954176 6.912164 6.977218 6.801481 31 C 10.003344 10.292171 10.215254 10.439617 10.434582 32 H 5.542366 6.151469 6.821051 6.423022 5.614814 33 H 5.553285 6.154423 6.026913 4.910635 3.901622 34 H 1.082997 2.110184 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477799 4.391677 4.383872 3.707706 2.727291 37 H 5.540307 6.346021 7.181645 7.589419 7.141486 38 H 7.142878 7.748250 8.297345 8.704399 8.420713 39 H 9.176921 9.611868 9.914202 10.307588 10.173939 40 H 8.327650 8.601249 8.286384 8.284461 8.271981 41 H 5.986595 6.428053 6.240992 6.155344 5.961826 42 H 4.316296 5.255773 5.275258 4.260727 2.959177 43 H 4.669948 5.863862 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622711 5.705708 4.230514 32 H 6.296553 7.324845 9.051768 9.462700 10.891160 33 H 5.004226 6.456256 8.791098 8.601126 9.774767 34 H 2.957805 3.053301 4.256108 4.662580 6.006881 35 H 4.884512 5.289993 6.705974 6.302851 7.011494 36 H 1.085515 2.132786 4.487766 3.915239 4.949054 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716967 2.736114 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153615 5.901476 4.635259 3.406823 41 H 4.464763 3.730823 4.045258 2.677188 2.147297 42 H 2.751387 4.143465 6.476921 6.202072 7.348253 43 H 3.088170 4.117980 6.093898 6.143300 7.421975 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912163 13.231737 13.614568 12.742857 11.368130 33 H 11.064289 12.184793 12.158887 11.007425 9.758434 34 H 6.903672 8.188269 8.664627 7.980481 6.655712 35 H 8.074076 8.937139 8.865870 7.917871 6.933939 36 H 6.279600 7.341879 7.314931 6.218887 4.926341 37 H 2.908177 4.245191 5.286796 5.319337 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738895 9.746303 8.644194 7.374245 43 H 8.543076 9.755003 9.981957 9.051308 7.732974 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061688 5.527251 6.130950 0.000000 35 H 9.992690 7.849722 7.017683 4.186073 0.000000 36 H 8.633579 6.862105 4.857735 3.968877 5.133702 37 H 6.629225 9.746039 9.767420 4.952508 7.506884 38 H 4.585855 11.765853 11.286052 6.767866 8.399027 39 H 2.674226 14.043827 13.169398 8.954158 9.822097 40 H 2.674246 13.218550 11.182845 8.615167 8.125700 41 H 4.599749 10.742155 8.866516 6.285840 6.313398 42 H 11.054014 5.194374 2.568139 4.800212 6.249694 43 H 11.343293 4.809708 3.514599 4.755536 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639122 2.235957 0.000000 39 H 8.346263 4.693898 2.458676 0.000000 40 H 6.533025 6.343164 4.959136 4.302033 0.000000 41 H 4.109011 4.797099 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871656 10.715908 8.898262 43 H 3.242768 6.967333 8.596844 10.638595 9.472977 41 42 43 41 H 0.000000 42 H 6.538646 0.000000 43 H 7.079667 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676919576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000013 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3189 965. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000472 -0.000000137 -0.000001130 2 9 0.000000329 0.000002076 -0.000000062 3 9 0.000000488 0.000001090 0.000001114 4 8 -0.000000209 0.000000716 -0.000000945 5 1 -0.000000250 0.000001178 -0.000000945 6 7 0.000000348 0.000002247 -0.000000022 7 7 0.000000051 0.000001786 -0.000000564 8 7 0.000000122 0.000001172 -0.000000013 9 7 -0.000000149 -0.000000693 0.000000083 10 7 -0.000000190 -0.000003568 0.000000650 11 6 0.000000130 0.000002305 -0.000000406 12 6 0.000000335 0.000001558 0.000000418 13 6 0.000000034 0.000000617 -0.000000035 14 6 0.000000009 0.000000705 -0.000000154 15 6 0.000000271 0.000000901 0.000000182 16 6 0.000000124 0.000001310 -0.000000116 17 6 0.000000140 0.000001755 0.000000205 18 6 0.000000631 0.000001595 0.000000915 19 6 0.000000671 0.000001320 0.000001215 20 6 0.000000531 0.000001202 0.000000791 21 6 0.000000167 0.000000140 0.000000028 22 6 -0.000000223 -0.000000310 -0.000000341 23 6 -0.000000467 -0.000000669 -0.000001011 24 6 -0.000000357 -0.000001015 -0.000000452 25 6 -0.000000299 -0.000001528 -0.000000159 26 6 -0.000000410 -0.000001862 -0.000000722 27 6 -0.000000478 -0.000002518 -0.000000374 28 6 -0.000000210 -0.000002685 0.000000131 29 6 0.000000025 -0.000002165 0.000000524 30 6 -0.000000094 -0.000001868 0.000000378 31 6 -0.000000312 -0.000003012 0.000000871 32 1 0.000000040 0.000002713 -0.000000787 33 1 0.000000537 0.000001411 0.000000832 34 1 -0.000000093 0.000001227 -0.000000624 35 1 0.000000682 0.000001613 0.000001170 36 1 0.000000161 -0.000000176 0.000000488 37 1 -0.000000697 -0.000000819 -0.000001469 38 1 -0.000000608 -0.000001694 -0.000001086 39 1 -0.000000593 -0.000002625 -0.000000637 40 1 0.000000096 -0.000002434 0.000001191 41 1 0.000000057 -0.000001524 0.000000743 42 1 0.000000245 0.000000383 0.000000473 43 1 -0.000000115 0.000000285 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000061 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= -1.59D-11 DEPred=-1.21D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.58836813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04561 0.95439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00001 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64379 -0.00000 0.00000 -0.00002 -0.00001 1.64377 D7 2.86327 -0.00000 0.00000 -0.00002 -0.00001 2.86325 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82766 0.00000 -0.00001 0.00002 0.00002 -0.82764 D21 -2.98107 0.00000 -0.00001 0.00002 0.00002 -2.98105 D22 1.22519 0.00000 -0.00001 0.00002 0.00002 1.22520 D23 2.30568 0.00000 -0.00001 0.00003 0.00002 2.30570 D24 0.15227 0.00000 -0.00001 0.00003 0.00002 0.15229 D25 -1.92466 0.00000 -0.00001 0.00003 0.00002 -1.92464 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 0.00000 -0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 -0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 -0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 0.00000 -0.00000 0.00001 0.00001 -2.96569 D34 0.81831 0.00000 -0.00000 0.00001 0.00001 0.81832 D35 -0.48578 0.00000 -0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00001 0.00001 -0.86350 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03984 -0.00000 0.00000 -0.00001 -0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00001 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00001 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86870 -0.00000 -0.00001 0.00002 0.00002 -2.86868 D48 0.28796 0.00000 -0.00000 0.00002 0.00001 0.28797 D49 -0.27983 0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00001 2.87682 D51 2.30127 -0.00000 -0.00001 0.00002 0.00002 2.30129 D52 -0.82527 -0.00000 -0.00001 0.00002 0.00001 -0.82525 D53 0.05979 -0.00000 0.00001 -0.00003 -0.00002 0.05977 D54 3.06513 0.00000 0.00001 -0.00003 -0.00002 3.06511 D55 -2.48635 -0.00000 0.00000 -0.00002 -0.00001 -2.48636 D56 0.51899 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22671 0.00000 0.00001 -0.00003 -0.00002 1.22668 D58 -2.05114 0.00000 0.00001 -0.00003 -0.00002 -2.05116 D59 -0.20717 0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 -0.00000 0.00001 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11251 0.00000 0.00001 -0.00002 -0.00001 -0.11252 D76 3.01611 0.00000 0.00001 -0.00003 -0.00002 3.01610 D77 1.20741 0.00000 0.00001 -0.00002 -0.00001 1.20741 D78 -1.94715 0.00000 0.00001 -0.00002 -0.00001 -1.94716 D79 -2.72963 0.00000 0.00001 -0.00002 -0.00001 -2.72964 D80 0.39899 0.00000 0.00001 -0.00002 -0.00001 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11806 0.00000 0.00002 0.00001 0.00003 -3.11803 D86 0.02453 0.00000 0.00002 0.00001 0.00003 0.02456 D87 0.02612 0.00000 0.00003 0.00001 0.00003 0.02615 D88 -3.11447 0.00000 0.00003 0.00000 0.00003 -3.11445 D89 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 0.00000 0.00000 -0.00000 0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.524998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297846 7.303295 2 9 0 -1.115640 7.886391 3.839858 3 9 0 3.871900 9.625123 3.880113 4 8 0 3.127781 5.625977 4.908662 5 1 0 3.270903 5.387740 3.971048 6 7 0 5.252031 7.466605 0.949485 7 7 0 4.356774 6.058999 2.460666 8 7 0 4.951648 7.099767 3.082303 9 7 0 2.052682 7.546136 8.478880 10 7 0 -0.381797 9.414916 15.449803 11 6 0 4.559812 6.325052 1.182947 12 6 0 5.477031 7.928105 2.168056 13 6 0 4.940471 7.187581 4.534568 14 6 0 3.542868 6.931885 5.064724 15 6 0 2.414152 8.001717 4.925911 16 6 0 1.062402 7.494061 4.595307 17 6 0 0.109810 8.335919 4.151101 18 6 0 0.327165 9.769158 4.247148 19 6 0 1.611800 10.168327 4.193302 20 6 0 2.643330 9.340763 4.360057 21 6 0 3.073883 7.582649 6.296118 22 6 0 2.299751 6.919805 7.366342 23 6 0 1.022792 5.519426 8.877779 24 6 0 1.327069 6.766036 9.352728 25 6 0 0.954270 7.320376 10.668123 26 6 0 0.241146 6.558305 11.603453 27 6 0 -0.105406 7.092056 12.834252 28 6 0 0.262350 8.406721 13.145968 29 6 0 0.975549 9.178425 12.222372 30 6 0 1.316564 8.633882 10.993328 31 6 0 -0.094554 8.965120 14.422059 32 1 0 4.195697 5.673677 0.401729 33 1 0 5.998613 8.836131 2.433851 34 1 0 0.841135 6.442102 4.726856 35 1 0 -0.509903 10.399821 4.541511 36 1 0 3.695284 8.382444 6.686671 37 1 0 0.469813 4.725185 9.357372 38 1 0 -0.047424 5.538259 11.375016 39 1 0 -0.657059 6.498815 13.554642 40 1 0 1.257286 10.195662 12.470166 41 1 0 1.868324 9.222210 10.270106 42 1 0 5.320281 8.165740 4.818339 43 1 0 5.591558 6.411085 4.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943347 5.282080 0.000000 4 O 2.826295 4.925285 4.195806 0.000000 5 H 3.701050 5.049973 4.280756 0.977937 0.000000 6 N 7.612923 7.005549 3.892626 4.855453 4.168499 7 N 5.593533 5.932019 3.868743 2.773196 1.977614 8 N 5.646224 6.164791 2.860031 2.972227 2.558477 9 N 2.566861 5.628016 5.364737 4.193961 5.144248 10 N 9.353954 11.733104 12.328659 11.738349 12.701267 11 C 6.848807 6.458151 4.317221 4.052205 3.211439 12 C 6.916421 6.801469 2.896111 4.281319 3.817229 13 C 4.688253 6.135751 2.740760 2.421652 2.518817 14 C 3.348990 4.910507 2.960590 1.379148 1.911668 15 C 3.677950 3.694895 2.419539 2.480665 2.911813 16 C 3.537953 2.338481 3.598083 2.802449 3.115087 17 C 4.645231 1.341893 3.986076 4.126237 4.326278 18 C 5.578237 2.406737 3.566596 5.044501 5.285702 19 C 5.778949 3.573665 2.345466 4.841785 5.065178 20 C 5.095995 4.063946 1.349293 3.786198 4.021389 21 C 2.868054 4.865961 3.262761 2.399272 3.203497 22 C 1.743664 5.003526 4.684462 2.898244 3.849465 23 C 1.713995 5.962890 7.067589 4.494021 5.398829 24 C 2.543326 6.133005 6.678327 4.928693 5.885632 25 C 3.989335 7.157521 7.739606 6.384868 7.345249 26 C 4.701210 7.992377 9.068502 7.349975 8.294773 27 C 6.077617 9.085739 10.119880 8.684346 9.636417 28 C 6.764862 9.421958 10.018454 9.154040 10.116561 29 C 6.303063 8.735500 8.842040 8.410847 9.366018 30 C 4.986522 7.592529 7.623000 7.025038 7.979304 31 C 8.198426 10.685937 11.282773 10.584802 11.547622 32 H 7.361260 6.702771 5.274270 4.631972 3.698248 33 H 7.418203 7.313786 2.690184 4.967037 4.657765 34 H 2.936424 2.588765 4.475950 2.434720 2.754396 35 H 6.195037 2.678911 4.498645 6.013080 6.304037 36 H 3.745095 5.612077 3.074445 3.328887 4.064844 37 H 2.443465 6.553612 8.098391 5.259966 6.107174 38 H 4.422868 7.964509 9.393462 7.204398 8.114967 39 H 6.775225 9.824087 11.130219 9.478388 10.416749 40 H 7.130894 9.243685 8.997262 9.030898 9.970244 41 H 4.923903 7.213636 6.708850 6.577553 7.506565 42 H 5.270350 6.515869 2.260061 3.356428 3.554594 43 H 4.715468 6.955885 3.797527 2.586099 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613571 6.142173 0.000000 10 N 15.677855 14.227927 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592508 13 C 3.609396 2.432174 1.454960 4.901580 12.346251 14 C 4.488023 2.864523 2.437793 3.775503 11.376216 15 C 4.914454 3.691255 3.263631 3.600251 10.980289 16 C 5.553896 4.179592 4.191764 4.008180 11.117350 17 C 6.119517 5.106725 5.110166 4.809177 11.360747 18 C 6.358509 5.761471 5.465194 5.082006 11.230653 19 C 5.574310 5.236745 4.669579 5.043456 11.456477 20 C 4.685061 4.160956 3.461655 4.531474 11.495188 21 C 5.774450 4.321807 3.753369 2.410111 9.954339 22 C 7.084561 5.388691 5.041620 1.300413 8.874605 23 C 9.194335 7.251615 7.177807 2.308104 7.767832 24 C 9.301108 7.561715 7.250322 1.377926 6.863754 25 C 10.627514 8.973877 8.577433 2.459728 5.388565 26 C 11.808514 10.038838 9.751513 3.744386 4.831427 27 C 13.041859 11.339733 10.985188 4.881884 3.509013 28 C 13.211167 11.681258 11.179222 5.072239 2.595965 29 C 12.177709 10.791404 10.181897 4.223543 3.509220 30 C 10.850309 9.416965 8.840342 2.836813 4.832661 31 C 14.571951 13.089491 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563818 16.167710 33 H 2.153213 3.226270 2.128752 7.333269 14.507226 34 H 5.896960 4.200250 4.475868 4.094438 11.194408 35 H 7.396370 6.845232 6.545853 5.496658 10.953414 36 H 6.014776 4.867760 4.026808 2.570907 9.720136 37 H 10.053733 8.028205 8.068579 3.351863 7.735408 38 H 11.853035 9.956594 9.808063 4.102392 5.634196 39 H 13.955068 12.182293 11.894899 5.848328 3.488703 40 H 12.495272 11.265385 10.552954 4.856233 3.489182 41 H 10.070034 8.785536 8.104083 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945774 12.128568 43 H 4.146493 2.796513 2.086466 5.128393 12.452117 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622724 1.516490 0.000000 15 C 4.628697 4.122186 2.682956 1.561348 0.000000 16 C 5.024207 5.056569 3.890635 2.586331 1.481298 17 C 5.714546 5.736362 4.980062 3.819935 2.453980 18 C 6.258314 5.850917 5.294312 4.365694 2.817815 19 C 5.702962 4.905123 4.481224 3.868198 2.423776 20 C 4.781365 3.851018 3.153333 2.666161 1.471652 21 C 5.471202 4.789088 2.596785 1.469616 1.577444 22 C 6.610293 6.175270 3.881244 2.615900 2.671951 23 C 8.507054 8.406091 6.082305 4.783849 4.869795 24 C 8.797182 8.378073 6.037304 4.829518 4.722855 25 C 10.196037 9.647583 7.316279 6.184646 5.963932 26 C 11.282385 10.877388 8.511685 7.334570 7.169028 27 C 12.573999 12.067739 9.713637 8.584935 8.349701 28 C 12.880815 12.162917 9.875593 8.845533 8.506681 29 C 11.952304 11.086745 8.876170 7.929060 7.529446 30 C 10.587395 9.782282 7.545865 6.557558 6.198216 31 C 14.279606 13.501058 11.237153 10.243271 9.869072 32 H 1.080357 3.137543 4.463961 4.873684 5.390909 33 H 3.152845 1.080373 2.872350 4.071649 4.444656 34 H 5.138243 5.499745 4.171004 2.766479 2.224051 35 H 7.320226 6.898265 6.326541 5.359598 3.801154 36 H 5.938960 4.878415 2.758576 2.181299 2.210549 37 H 9.279487 9.328301 7.022080 5.721889 5.844138 38 H 11.212668 10.999959 8.625027 7.392711 7.329320 39 H 13.427761 13.012467 10.638068 9.481859 9.281490 40 H 12.381018 11.361406 9.251385 8.409322 7.941506 41 H 9.910302 8.963297 6.817199 5.928380 5.508897 42 H 4.145180 2.665529 1.087004 2.177683 2.912741 43 H 3.901899 3.166353 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635653 3.735538 4.064918 3.639403 2.650410 22 C 3.088599 4.139927 4.662539 4.592860 3.875156 23 C 4.715964 5.577423 6.323515 6.625974 6.135028 24 C 4.820075 5.568049 6.007120 6.186787 5.769621 25 C 6.076262 6.649513 6.900631 7.103977 6.835684 26 C 7.117880 7.662553 8.026967 8.355914 8.122767 27 C 8.331002 8.774430 9.005128 9.331573 9.188264 28 C 8.636368 8.996439 9.002746 9.223584 9.150614 29 C 7.811322 8.161172 8.023313 8.114844 8.038895 30 C 6.503727 6.954215 6.912214 6.977252 6.801490 31 C 10.003380 10.292241 10.215338 10.439675 10.434605 32 H 5.542331 6.151406 6.820979 6.422961 5.614778 33 H 5.553307 6.154442 6.026931 4.910656 3.901647 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391686 4.383888 3.707719 2.727291 37 H 5.540316 6.346042 7.181670 7.589436 7.141490 38 H 7.142922 7.748326 8.297428 8.704457 8.420738 39 H 9.176969 9.611952 9.914297 10.307654 10.173968 40 H 8.327666 8.601289 8.286437 8.284498 8.271990 41 H 5.986598 6.428072 6.241021 6.155363 5.961826 42 H 4.316299 5.255776 5.275265 4.260735 2.959184 43 H 4.669943 5.863855 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296544 7.324840 9.051770 9.462698 10.891158 33 H 5.004235 6.456265 8.791105 8.601132 9.774771 34 H 2.957803 3.053301 4.256112 4.662591 6.006898 35 H 4.884530 5.290023 6.706014 6.302910 7.011574 36 H 1.085515 2.132786 4.487765 3.915236 4.949051 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677187 2.147297 42 H 2.751387 4.143462 6.476916 6.202064 7.348243 43 H 3.088174 4.117982 6.093896 6.143295 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614565 12.742849 11.368122 33 H 11.064290 12.184793 12.158888 11.007428 9.758439 34 H 6.903701 8.188300 8.664651 7.980495 6.655720 35 H 8.074178 8.937252 8.865975 7.917955 6.934008 36 H 6.279594 7.341872 7.314926 6.218884 4.926339 37 H 2.908178 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626659 9.738878 9.746289 8.644185 7.374239 43 H 8.543056 9.754983 9.981943 9.051304 7.732974 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061715 5.527231 6.130973 0.000000 35 H 9.992803 7.849644 7.017702 4.186072 0.000000 36 H 8.633574 6.862094 4.857740 3.968875 5.133724 37 H 6.629224 9.746044 9.767428 4.952511 7.506920 38 H 4.585856 11.765859 11.286051 6.767902 8.399135 39 H 2.674226 14.043832 13.169397 8.954195 9.822222 40 H 2.674246 13.218539 11.182849 8.615175 8.125774 41 H 4.599750 10.742142 8.866523 6.285837 6.313441 42 H 11.053999 5.194373 2.568139 4.800214 6.249705 43 H 11.343277 4.809714 3.514588 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639113 2.235959 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.533024 6.343163 4.959135 4.302032 0.000000 41 H 4.109013 4.797098 4.296791 4.958086 2.482184 42 H 2.485607 7.481128 8.871636 10.715887 8.898257 43 H 3.242776 6.967331 8.596818 10.638569 9.472978 41 42 43 41 H 0.000000 42 H 6.538647 0.000000 43 H 7.079677 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671535109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000027 0.000019 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2236 182. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000507 -0.000000083 -0.000001028 2 9 0.000000241 0.000002103 -0.000000022 3 9 0.000000637 0.000001108 0.000001085 4 8 -0.000000307 0.000000776 -0.000000743 5 1 -0.000000228 0.000001219 -0.000001012 6 7 0.000000267 0.000002214 0.000000162 7 7 0.000000019 0.000001662 -0.000000636 8 7 0.000000204 0.000001277 0.000000008 9 7 -0.000000093 -0.000000704 -0.000000094 10 7 -0.000000215 -0.000003565 0.000000722 11 6 0.000000151 0.000002289 -0.000000496 12 6 0.000000324 0.000001675 0.000000282 13 6 0.000000102 0.000000572 -0.000000011 14 6 0.000000036 0.000000730 -0.000000259 15 6 0.000000209 0.000000837 0.000000228 16 6 0.000000118 0.000001325 -0.000000144 17 6 0.000000382 0.000001671 0.000000146 18 6 0.000000638 0.000001757 0.000000926 19 6 0.000000571 0.000001257 0.000001292 20 6 0.000000412 0.000001064 0.000000826 21 6 -0.000000016 0.000000151 -0.000000013 22 6 -0.000000052 -0.000000160 -0.000000278 23 6 -0.000000579 -0.000000766 -0.000001077 24 6 -0.000000264 -0.000001029 -0.000000402 25 6 -0.000000296 -0.000001633 -0.000000283 26 6 -0.000000506 -0.000001866 -0.000000503 27 6 -0.000000500 -0.000002567 -0.000000502 28 6 -0.000000213 -0.000002475 0.000000315 29 6 0.000000012 -0.000002293 0.000000593 30 6 -0.000000042 -0.000001636 0.000000508 31 6 -0.000000192 -0.000003137 0.000000463 32 1 0.000000074 0.000002685 -0.000000742 33 1 0.000000538 0.000001412 0.000000848 34 1 -0.000000072 0.000001261 -0.000000616 35 1 0.000000677 0.000001598 0.000001164 36 1 0.000000143 -0.000000242 0.000000454 37 1 -0.000000689 -0.000000862 -0.000001458 38 1 -0.000000700 -0.000001693 -0.000001106 39 1 -0.000000647 -0.000002621 -0.000000703 40 1 0.000000149 -0.000002450 0.000001174 41 1 0.000000092 -0.000001544 0.000000796 42 1 0.000000223 0.000000372 0.000000463 43 1 -0.000000105 0.000000307 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000040 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= 5.00D-12 DEPred=-1.52D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.70343194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85210 0.14790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89812 -0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64377 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86325 -0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98105 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00002 2.30569 D24 0.15229 -0.00000 -0.00000 -0.00001 -0.00002 0.15227 D25 -1.92464 -0.00000 -0.00000 -0.00001 -0.00002 -1.92466 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00000 -0.00001 -0.48577 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92051 D38 1.61643 -0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 0.00000 0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00001 0.51898 D57 1.22668 -0.00000 0.00000 0.00001 0.00001 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11252 -0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01610 0.00000 0.00000 0.00001 0.00001 3.01611 D77 1.20741 -0.00000 0.00000 0.00000 0.00001 1.20741 D78 -1.94716 0.00000 0.00000 0.00001 0.00001 -1.94716 D79 -2.72964 -0.00000 0.00000 0.00000 0.00000 -2.72964 D80 0.39897 0.00000 0.00000 0.00001 0.00001 0.39898 D81 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11803 -0.00000 -0.00001 -0.00000 -0.00001 -3.11804 D86 0.02456 -0.00000 -0.00000 -0.00000 -0.00001 0.02455 D87 0.02615 -0.00000 -0.00000 -0.00000 -0.00001 0.02614 D88 -3.11445 -0.00000 -0.00000 0.00000 -0.00000 -3.11445 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 -0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.013678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662874 5.297839 7.303298 2 9 0 -1.115645 7.886406 3.839899 3 9 0 3.871898 9.625124 3.880106 4 8 0 3.127786 5.625976 4.908658 5 1 0 3.270910 5.387738 3.971045 6 7 0 5.252010 7.466603 0.949473 7 7 0 4.356787 6.058984 2.460662 8 7 0 4.951647 7.099763 3.082294 9 7 0 2.052694 7.546131 8.478880 10 7 0 -0.381831 9.414927 15.449782 11 6 0 4.559811 6.325038 1.182942 12 6 0 5.477010 7.928109 2.168041 13 6 0 4.940476 7.187580 4.534558 14 6 0 3.542875 6.931884 5.064720 15 6 0 2.414160 8.001716 4.925915 16 6 0 1.062405 7.494065 4.595319 17 6 0 0.109810 8.335928 4.151132 18 6 0 0.327169 9.769166 4.247190 19 6 0 1.611803 10.168332 4.193332 20 6 0 2.643334 9.340765 4.360067 21 6 0 3.073896 7.582645 6.296119 22 6 0 2.299766 6.919800 7.366343 23 6 0 1.022807 5.519420 8.877780 24 6 0 1.327080 6.766031 9.352727 25 6 0 0.954274 7.320374 10.668119 26 6 0 0.241140 6.558306 11.603445 27 6 0 -0.105421 7.092061 12.834239 28 6 0 0.262335 8.406726 13.145956 29 6 0 0.975544 9.178426 12.222364 30 6 0 1.316568 8.633881 10.993325 31 6 0 -0.094579 8.965129 14.422042 32 1 0 4.195703 5.673655 0.401728 33 1 0 5.998579 8.836144 2.433831 34 1 0 0.841138 6.442104 4.726861 35 1 0 -0.509895 10.399828 4.541570 36 1 0 3.695299 8.382438 6.686671 37 1 0 0.469830 4.725178 9.357373 38 1 0 -0.047432 5.538261 11.375006 39 1 0 -0.657082 6.498822 13.554626 40 1 0 1.257281 10.195663 12.470158 41 1 0 1.868336 9.222205 10.270106 42 1 0 5.320285 8.165741 4.818326 43 1 0 5.591566 6.411087 4.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925291 4.195807 0.000000 5 H 3.701050 5.049990 4.280758 0.977937 0.000000 6 N 7.612918 7.005557 3.892625 4.855448 4.168492 7 N 5.593534 5.932055 3.868758 2.773197 1.977613 8 N 5.646223 6.164804 2.860036 2.972225 2.558474 9 N 2.566861 5.627992 5.364740 4.193960 5.144248 10 N 9.353954 11.733041 12.328658 11.738350 12.701267 11 C 6.848806 6.458180 4.317231 4.052202 3.211435 12 C 6.916417 6.801467 2.896103 4.281314 3.817222 13 C 4.688253 6.135757 2.740763 2.421653 2.518815 14 C 3.348990 4.910510 2.960592 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480665 2.911817 16 C 3.537955 2.338481 3.598081 2.802452 3.115096 17 C 4.645229 1.341892 3.986074 4.126241 4.326292 18 C 5.578232 2.406737 3.566595 5.044504 5.285714 19 C 5.778945 3.573664 2.345466 4.841786 5.065187 20 C 5.095995 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865957 3.262766 2.399271 3.203498 22 C 1.743664 5.003516 4.684467 2.898243 3.849466 23 C 1.713995 5.962872 7.067592 4.494020 5.398829 24 C 2.543326 6.132978 6.678330 4.928693 5.885632 25 C 3.989334 7.157482 7.739607 6.384867 7.345250 26 C 4.701209 7.992331 9.068502 7.349975 8.294773 27 C 6.077616 9.085686 10.119880 8.684346 9.636417 28 C 6.764861 9.421903 10.018454 9.154040 10.116561 29 C 6.303063 8.735451 8.842040 8.410847 9.366018 30 C 4.986522 7.592488 7.623001 7.025038 7.979305 31 C 8.198425 10.685877 11.282772 10.584803 11.547622 32 H 7.361259 6.702813 5.274284 4.631970 3.698245 33 H 7.418197 7.313769 2.690162 4.967031 4.657758 34 H 2.936430 2.588766 4.475948 2.434722 2.754403 35 H 6.195028 2.678911 4.498645 6.013080 6.304048 36 H 3.745095 5.612071 3.074453 3.328886 4.064845 37 H 2.443465 6.553595 8.098394 5.259965 6.107173 38 H 4.422868 7.964465 9.393462 7.204399 8.114967 39 H 6.775224 9.824031 11.130218 9.478388 10.416749 40 H 7.130893 9.243636 8.997263 9.030898 9.970244 41 H 4.923903 7.213603 6.708853 6.577553 7.506566 42 H 5.270351 6.515868 2.260062 3.356429 3.554592 43 H 4.715468 6.955892 3.797530 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613577 6.142175 0.000000 10 N 15.677854 14.227933 13.666043 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592509 13 C 3.609396 2.432173 1.454960 4.901583 12.346260 14 C 4.488020 2.864529 2.437794 3.775503 11.376218 15 C 4.914451 3.691271 3.263633 3.600246 10.980278 16 C 5.553893 4.179613 4.191769 4.008170 11.117325 17 C 6.119523 5.106758 5.110177 4.809156 11.360698 18 C 6.358521 5.761506 5.465208 5.081980 11.230594 19 C 5.574322 5.236775 4.669591 5.043435 11.456434 20 C 4.685064 4.160978 3.461662 4.531466 11.495169 21 C 5.774449 4.321814 3.753371 2.410111 9.954339 22 C 7.084558 5.388696 5.041621 1.300413 8.874605 23 C 9.194331 7.251617 7.177808 2.308104 7.767831 24 C 9.301105 7.561719 7.250324 1.377926 6.863753 25 C 10.627511 8.973882 8.577436 2.459728 5.388565 26 C 11.808511 10.038842 9.751516 3.744386 4.831427 27 C 13.041856 11.339737 10.985191 4.881884 3.509013 28 C 13.211165 11.681264 11.179226 5.072239 2.595965 29 C 12.177708 10.791411 10.181902 4.223543 3.509220 30 C 10.850308 9.416971 8.840346 2.836813 4.832661 31 C 14.571949 13.089497 12.551250 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167711 33 H 2.153213 3.226270 2.128753 7.333264 14.507226 34 H 5.896952 4.200265 4.475869 4.094434 11.194390 35 H 7.396385 6.845268 6.545865 5.496622 10.953334 36 H 6.014777 4.867767 4.026811 2.570909 9.720141 37 H 10.053727 8.028206 8.068579 3.351863 7.735407 38 H 11.853030 9.956597 9.808066 4.102392 5.634196 39 H 13.955065 12.182297 11.894903 5.848327 3.488703 40 H 12.495272 11.265392 10.552959 4.856233 3.489183 41 H 10.070034 8.785543 8.104086 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945779 12.128580 43 H 4.146496 2.796507 2.086466 5.128396 12.452131 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628706 4.122177 2.682956 1.561347 0.000000 16 C 5.024220 5.056561 3.890637 2.586332 1.481298 17 C 5.714573 5.736358 4.980066 3.819937 2.453980 18 C 6.258346 5.850917 5.294315 4.365694 2.817815 19 C 5.702991 4.905123 4.481225 3.868197 2.423774 20 C 4.781382 3.851013 3.153333 2.666161 1.471652 21 C 5.471206 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881245 2.615900 2.671950 23 C 8.507053 8.406087 6.082307 4.783850 4.869793 24 C 8.797182 8.378070 6.037308 4.829519 4.722851 25 C 10.196038 9.647581 7.316284 6.184647 5.963925 26 C 11.282385 10.877387 8.511692 7.334571 7.169020 27 C 12.573999 12.067738 9.713645 8.584937 8.349691 28 C 12.880817 12.162917 9.875601 8.845534 8.506671 29 C 11.952307 11.086745 8.876177 7.929061 7.529438 30 C 10.587398 9.782281 7.545870 6.557559 6.198209 31 C 14.279608 13.501058 11.237161 10.243272 9.869061 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872351 4.071642 4.444639 34 H 5.138248 5.499735 4.171005 2.766480 2.224052 35 H 7.320260 6.898266 6.326541 5.359595 3.801152 36 H 5.938966 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022083 5.721890 5.844137 38 H 11.212666 10.999957 8.625034 7.392712 7.329312 39 H 13.427760 13.012466 10.638076 9.481860 9.281479 40 H 12.381022 11.361406 9.251391 8.409323 7.941497 41 H 9.910306 8.963297 6.817203 5.928380 5.508892 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064910 3.639396 2.650409 22 C 3.088595 4.139917 4.662526 4.592848 3.875153 23 C 4.715958 5.577408 6.323497 6.625960 6.135023 24 C 4.820064 5.568026 6.007091 6.186766 5.769613 25 C 6.076246 6.649481 6.900592 7.103948 6.835673 26 C 7.117861 7.662516 8.026924 8.355883 8.122754 27 C 8.330980 8.774388 9.005078 9.331537 9.188249 28 C 8.636345 8.996396 9.002693 9.223546 9.150598 29 C 7.811302 8.161133 8.023264 8.114807 8.038881 30 C 6.503711 6.954182 6.912171 6.977220 6.801478 31 C 10.003356 10.292195 10.215281 10.439634 10.434588 32 H 5.542351 6.151443 6.821023 6.423000 5.614801 33 H 5.553289 6.154424 6.026914 4.910638 3.901627 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477800 4.391680 4.383877 3.707710 2.727290 37 H 5.540310 6.346029 7.181653 7.589423 7.141487 38 H 7.142903 7.748292 8.297388 8.704428 8.420726 39 H 9.176945 9.611908 9.914245 10.307617 10.173952 40 H 8.327647 8.601250 8.286387 8.284460 8.271976 41 H 5.986585 6.428044 6.240984 6.155335 5.961816 42 H 4.316297 5.255774 5.275261 4.260730 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296550 7.324843 9.051769 9.462699 10.891159 33 H 5.004228 6.456258 8.791100 8.601127 9.774767 34 H 2.957805 3.053302 4.256110 4.662585 6.006888 35 H 4.884519 5.290004 6.705988 6.302872 7.011522 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045258 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202070 7.348250 43 H 3.088172 4.117981 6.093899 6.143299 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614566 12.742853 11.368126 33 H 11.064288 12.184791 12.158886 11.007426 9.758436 34 H 6.903688 8.188284 8.664636 7.980482 6.655710 35 H 8.074121 8.937186 8.865905 7.917888 6.933951 36 H 6.279596 7.341875 7.314929 6.218887 4.926342 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626668 9.738888 9.746300 8.644194 7.374247 43 H 8.543066 9.754994 9.981954 9.051313 7.732980 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061697 5.527241 6.130955 0.000000 35 H 9.992727 7.849691 7.017685 4.186072 0.000000 36 H 8.633578 6.862101 4.857736 3.968877 5.133710 37 H 6.629224 9.746041 9.767423 4.952509 7.506895 38 H 4.585856 11.765856 11.286049 6.767889 8.399081 39 H 2.674227 14.043830 13.169395 8.954178 9.822153 40 H 2.674246 13.218544 11.182847 8.615163 8.125707 41 H 4.599750 10.742148 8.866519 6.285830 6.313391 42 H 11.054010 5.194374 2.568139 4.800213 6.249699 43 H 11.343290 4.809710 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639116 2.235958 0.000000 39 H 8.346258 4.693897 2.458677 0.000000 40 H 6.533027 6.343163 4.959136 4.302033 0.000000 41 H 4.109016 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871646 10.715898 8.898266 43 H 3.242772 6.967334 8.596828 10.638582 9.472987 41 42 43 41 H 0.000000 42 H 6.538653 0.000000 43 H 7.079681 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276419 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675934820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000008 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000424 -0.000000060 -0.000001164 2 9 0.000000215 0.000002052 -0.000000126 3 9 0.000000531 0.000001113 0.000001081 4 8 -0.000000202 0.000000740 -0.000000934 5 1 -0.000000234 0.000001181 -0.000000940 6 7 0.000000475 0.000002240 0.000000261 7 7 -0.000000179 0.000001672 -0.000000572 8 7 0.000000182 0.000001393 -0.000000107 9 7 -0.000000061 -0.000000750 -0.000000046 10 7 -0.000000154 -0.000003571 0.000000719 11 6 0.000000127 0.000002271 -0.000000469 12 6 0.000000411 0.000001588 0.000000303 13 6 0.000000081 0.000000623 0.000000006 14 6 -0.000000070 0.000000479 -0.000000197 15 6 0.000000156 0.000001043 0.000000182 16 6 0.000000149 0.000001277 -0.000000052 17 6 0.000000317 0.000001575 0.000000317 18 6 0.000000548 0.000001576 0.000000857 19 6 0.000000829 0.000001458 0.000001091 20 6 0.000000492 0.000001114 0.000000932 21 6 0.000000033 0.000000107 0.000000117 22 6 -0.000000210 -0.000000274 -0.000000337 23 6 -0.000000487 -0.000000712 -0.000001066 24 6 -0.000000353 -0.000000979 -0.000000436 25 6 -0.000000289 -0.000001508 -0.000000176 26 6 -0.000000497 -0.000001853 -0.000000640 27 6 -0.000000428 -0.000002231 -0.000000287 28 6 -0.000000253 -0.000002657 0.000000268 29 6 -0.000000085 -0.000002325 0.000000765 30 6 -0.000000076 -0.000001822 0.000000420 31 6 -0.000000224 -0.000003166 0.000000435 32 1 0.000000019 0.000002709 -0.000000789 33 1 0.000000508 0.000001337 0.000000830 34 1 -0.000000078 0.000001336 -0.000000630 35 1 0.000000625 0.000001669 0.000001148 36 1 0.000000170 -0.000000156 0.000000477 37 1 -0.000000699 -0.000000837 -0.000001461 38 1 -0.000000658 -0.000001712 -0.000001119 39 1 -0.000000599 -0.000002614 -0.000000697 40 1 0.000000139 -0.000002475 0.000001175 41 1 0.000000092 -0.000001527 0.000000726 42 1 0.000000249 0.000000415 0.000000480 43 1 -0.000000087 0.000000264 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000059 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= 9.09D-12 DEPred=-7.01D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.33468413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55094 0.44906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00001 0.00001 0.00002 -0.82764 D21 -2.98107 0.00000 0.00001 0.00001 0.00002 -2.98105 D22 1.22519 0.00000 0.00001 0.00001 0.00002 1.22521 D23 2.30569 0.00000 0.00001 0.00001 0.00002 2.30571 D24 0.15227 0.00000 0.00001 0.00001 0.00002 0.15229 D25 -1.92466 0.00000 0.00001 0.00001 0.00002 -1.92464 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00000 0.00001 -1.29079 D32 -2.59489 -0.00000 0.00000 0.00000 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00000 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00000 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00001 1.61643 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86867 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87683 D51 2.30128 0.00000 0.00001 0.00001 0.00002 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00001 -0.00001 -0.00002 0.05977 D54 3.06512 -0.00000 -0.00001 -0.00001 -0.00002 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 -0.00001 -0.00001 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00001 -0.00001 -0.00002 -2.05117 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11251 -0.00000 -0.00000 -0.00001 -0.00001 -0.11252 D76 3.01611 -0.00000 -0.00000 -0.00001 -0.00002 3.01609 D77 1.20741 -0.00000 -0.00000 -0.00001 -0.00001 1.20740 D78 -1.94716 -0.00000 -0.00000 -0.00001 -0.00001 -1.94717 D79 -2.72964 0.00000 -0.00000 -0.00001 -0.00001 -2.72965 D80 0.39898 -0.00000 -0.00000 -0.00001 -0.00001 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11804 0.00000 0.00000 0.00000 0.00000 -3.11803 D86 0.02455 0.00000 0.00000 -0.00000 0.00000 0.02456 D87 0.02614 0.00000 0.00000 -0.00000 0.00000 0.02614 D88 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.489698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662848 5.297850 7.303294 2 9 0 -1.115638 7.886381 3.839841 3 9 0 3.871899 9.625124 3.880117 4 8 0 3.127781 5.625978 4.908665 5 1 0 3.270904 5.387741 3.971051 6 7 0 5.252035 7.466607 0.949490 7 7 0 4.356775 6.059002 2.460669 8 7 0 4.951649 7.099769 3.082307 9 7 0 2.052679 7.546138 8.478881 10 7 0 -0.381784 9.414911 15.449811 11 6 0 4.559814 6.325054 1.182951 12 6 0 5.477035 7.928106 2.168060 13 6 0 4.940470 7.187583 4.534572 14 6 0 3.542866 6.931887 5.064726 15 6 0 2.414149 8.001717 4.925909 16 6 0 1.062401 7.494058 4.595301 17 6 0 0.109810 8.335913 4.151087 18 6 0 0.327162 9.769152 4.247131 19 6 0 1.611796 10.168324 4.193290 20 6 0 2.643326 9.340762 4.360054 21 6 0 3.073878 7.582652 6.296118 22 6 0 2.299746 6.919808 7.366342 23 6 0 1.022786 5.519430 8.877778 24 6 0 1.327066 6.766038 9.352728 25 6 0 0.954270 7.320377 10.668125 26 6 0 0.241142 6.558307 11.603453 27 6 0 -0.105407 7.092057 12.834253 28 6 0 0.262356 8.406719 13.145973 29 6 0 0.975559 9.178422 12.222379 30 6 0 1.316571 8.633881 10.993333 31 6 0 -0.094544 8.965117 14.422066 32 1 0 4.195700 5.673679 0.401732 33 1 0 5.998617 8.836132 2.433856 34 1 0 0.841135 6.442099 4.726852 35 1 0 -0.509910 10.399815 4.541487 36 1 0 3.695277 8.382449 6.686671 37 1 0 0.469807 4.725189 9.357371 38 1 0 -0.047435 5.538264 11.375013 39 1 0 -0.657063 6.498816 13.554642 40 1 0 1.257301 10.195656 12.470175 41 1 0 1.868334 9.222207 10.270113 42 1 0 5.320279 8.165743 4.818343 43 1 0 5.591557 6.411088 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139649 0.000000 3 F 5.943345 5.282081 0.000000 4 O 2.826295 4.925283 4.195806 0.000000 5 H 3.701049 5.049967 4.280756 0.977937 0.000000 6 N 7.612923 7.005541 3.892628 4.855455 4.168501 7 N 5.593533 5.932009 3.868742 2.773196 1.977615 8 N 5.646225 6.164786 2.860031 2.972227 2.558478 9 N 2.566861 5.628028 5.364734 4.193960 5.144247 10 N 9.353954 11.733130 12.328658 11.738348 12.701266 11 C 6.848807 6.458140 4.317221 4.052206 3.211440 12 C 6.916422 6.801465 2.896113 4.281320 3.817230 13 C 4.688254 6.135749 2.740759 2.421652 2.518817 14 C 3.348990 4.910506 2.960588 1.379148 1.911668 15 C 3.677949 3.694894 2.419539 2.480665 2.911812 16 C 3.537951 2.338481 3.598084 2.802448 3.115083 17 C 4.645230 1.341893 3.986077 4.126235 4.326273 18 C 5.578237 2.406737 3.566596 5.044500 5.285697 19 C 5.778949 3.573666 2.345466 4.841784 5.065175 20 C 5.095993 4.063946 1.349293 3.786197 4.021387 21 C 2.868054 4.865963 3.262758 2.399272 3.203496 22 C 1.743664 5.003531 4.684460 2.898243 3.849464 23 C 1.713995 5.962896 7.067587 4.494020 5.398828 24 C 2.543326 6.133017 6.678325 4.928693 5.885631 25 C 3.989335 7.157538 7.739604 6.384867 7.345249 26 C 4.701210 7.992391 9.068499 7.349974 8.294772 27 C 6.077616 9.085757 10.119878 8.684345 9.636416 28 C 6.764861 9.421981 10.018453 9.154039 10.116560 29 C 6.303063 8.735526 8.842039 8.410846 9.366017 30 C 4.986522 7.592553 7.622999 7.025037 7.979304 31 C 8.198426 10.685962 11.282772 10.584801 11.547621 32 H 7.361259 6.702758 5.274270 4.631972 3.698249 33 H 7.418205 7.313785 2.690188 4.967038 4.657766 34 H 2.936421 2.588765 4.475951 2.434720 2.754393 35 H 6.195039 2.678910 4.498645 6.013080 6.304033 36 H 3.745096 5.612079 3.074440 3.328886 4.064844 37 H 2.443465 6.553619 8.098389 5.259965 6.107173 38 H 4.422868 7.964517 9.393458 7.204398 8.114966 39 H 6.775224 9.824103 11.130217 9.478387 10.416747 40 H 7.130894 9.243715 8.997262 9.030896 9.970243 41 H 4.923903 7.213662 6.708849 6.577552 7.506564 42 H 5.270351 6.515869 2.260059 3.356428 3.554594 43 H 4.715470 6.955883 3.797526 2.586099 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613570 6.142172 0.000000 10 N 15.677855 14.227926 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411356 12 C 1.322316 2.198671 1.340903 7.190172 14.592507 13 C 3.609396 2.432174 1.454960 4.901579 12.346247 14 C 4.488023 2.864522 2.437793 3.775502 11.376215 15 C 4.914454 3.691252 3.263630 3.600253 10.980294 16 C 5.553893 4.179586 4.191761 4.008187 11.117362 17 C 6.119510 5.106716 5.110161 4.809188 11.360768 18 C 6.358501 5.761462 5.465190 5.082018 11.230678 19 C 5.574304 5.236737 4.669575 5.043464 11.456493 20 C 4.685058 4.160952 3.461653 4.531477 11.495195 21 C 5.774450 4.321806 3.753369 2.410111 9.954339 22 C 7.084560 5.388690 5.041620 1.300413 8.874605 23 C 9.194336 7.251614 7.177808 2.308104 7.767831 24 C 9.301108 7.561714 7.250321 1.377926 6.863753 25 C 10.627514 8.973876 8.577432 2.459728 5.388565 26 C 11.808514 10.038837 9.751512 3.744386 4.831427 27 C 13.041859 11.339732 10.985187 4.881884 3.509013 28 C 13.211167 11.681257 11.179220 5.072239 2.595965 29 C 12.177709 10.791403 10.181895 4.223543 3.509220 30 C 10.850309 9.416964 8.840341 2.836813 4.832661 31 C 14.571951 13.089490 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563818 16.167710 33 H 2.153213 3.226270 2.128752 7.333269 14.507225 34 H 5.896959 4.200247 4.475867 4.094443 11.194418 35 H 7.396362 6.845223 6.545848 5.496673 10.953446 36 H 6.014775 4.867759 4.026807 2.570906 9.720135 37 H 10.053733 8.028205 8.068579 3.351863 7.735407 38 H 11.853035 9.956594 9.808063 4.102392 5.634196 39 H 13.955068 12.182292 11.894898 5.848328 3.488703 40 H 12.495272 11.265383 10.552952 4.856234 3.489182 41 H 10.070034 8.785535 8.104081 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945772 12.128564 43 H 4.146493 2.796514 2.086467 5.128391 12.452111 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622725 1.516490 0.000000 15 C 4.628695 4.122186 2.682957 1.561348 0.000000 16 C 5.024202 5.056569 3.890635 2.586330 1.481297 17 C 5.714536 5.736358 4.980061 3.819935 2.453979 18 C 6.258303 5.850913 5.294312 4.365694 2.817815 19 C 5.702954 4.905121 4.481224 3.868198 2.423776 20 C 4.781360 3.851018 3.153333 2.666161 1.471651 21 C 5.471201 4.789088 2.596785 1.469616 1.577444 22 C 6.610293 6.175270 3.881244 2.615900 2.671952 23 C 8.507054 8.406092 6.082305 4.783849 4.869796 24 C 8.797181 8.378073 6.037303 4.829518 4.722857 25 C 10.196036 9.647582 7.316277 6.184646 5.963935 26 C 11.282385 10.877388 8.511684 7.334569 7.169030 27 C 12.573998 12.067738 9.713636 8.584935 8.349703 28 C 12.880815 12.162916 9.875590 8.845532 8.506685 29 C 11.952304 11.086744 8.876167 7.929059 7.529452 30 C 10.587394 9.782281 7.545862 6.557558 6.198221 31 C 14.279606 13.501057 11.237150 10.243270 9.869076 32 H 1.080357 3.137543 4.463961 4.873683 5.390905 33 H 3.152845 1.080373 2.872350 4.071650 4.444659 34 H 5.138240 5.499746 4.171003 2.766479 2.224051 35 H 7.320214 6.898261 6.326541 5.359598 3.801154 36 H 5.938959 4.878415 2.758576 2.181299 2.210549 37 H 9.279487 9.328301 7.022080 5.721889 5.844139 38 H 11.212668 10.999959 8.625027 7.392711 7.329320 39 H 13.427760 13.012466 10.638066 9.481858 9.281492 40 H 12.381017 11.361405 9.251381 8.409321 7.941512 41 H 9.910302 8.963296 6.817195 5.928379 5.508904 42 H 4.145180 2.665529 1.087004 2.177683 2.912743 43 H 3.901899 3.166353 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635653 3.735540 4.064921 3.639405 2.650410 22 C 3.088601 4.139932 4.662545 4.592863 3.875156 23 C 4.715967 5.577428 6.323522 6.625978 6.135028 24 C 4.820081 5.568060 6.007131 6.186794 5.769623 25 C 6.076270 6.649527 6.900647 7.103987 6.835688 26 C 7.117886 7.662564 8.026980 8.355922 8.122770 27 C 8.331010 8.774444 9.005144 9.331583 9.188268 28 C 8.636378 8.996458 9.002767 9.223599 9.150620 29 C 7.811334 8.161194 8.023338 8.114861 8.038903 30 C 6.503739 6.954235 6.912237 6.977267 6.801497 31 C 10.003392 10.292262 10.215361 10.439691 10.434612 32 H 5.542324 6.151394 6.820966 6.422952 5.614773 33 H 5.553308 6.154442 6.026931 4.910657 3.901649 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391688 4.383891 3.707720 2.727290 37 H 5.540318 6.346047 7.181676 7.589440 7.141491 38 H 7.142924 7.748333 8.297436 8.704461 8.420739 39 H 9.176975 9.611964 9.914311 10.307663 10.173971 40 H 8.327681 8.601314 8.286466 8.284518 8.272000 41 H 5.986612 6.428095 6.241047 6.155382 5.961834 42 H 4.316299 5.255776 5.275266 4.260736 2.959186 43 H 4.669942 5.863854 6.283109 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622711 5.705708 4.230514 32 H 6.296542 7.324839 9.051770 9.462697 10.891157 33 H 5.004236 6.456265 8.791106 8.601132 9.774771 34 H 2.957803 3.053303 4.256114 4.662595 6.006904 35 H 4.884534 5.290030 6.706023 6.302925 7.011595 36 H 1.085515 2.132786 4.487765 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677188 2.147297 42 H 2.751387 4.143462 6.476916 6.202063 7.348240 43 H 3.088175 4.117981 6.093895 6.143293 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231738 13.614565 12.742850 11.368122 33 H 11.064290 12.184792 12.158887 11.007427 9.758438 34 H 6.903705 8.188305 8.664659 7.980504 6.655729 35 H 8.074195 8.937274 8.866003 7.917987 6.934038 36 H 6.279593 7.341871 7.314924 6.218882 4.926338 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626657 9.738875 9.746286 8.644181 7.374235 43 H 8.543054 9.754979 9.981938 9.051298 7.732968 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448436 4.169070 0.000000 34 H 10.061723 5.527227 6.130975 0.000000 35 H 9.992834 7.849630 7.017701 4.186072 0.000000 36 H 8.633573 6.862092 4.857740 3.968875 5.133729 37 H 6.629224 9.746044 9.767428 4.952512 7.506928 38 H 4.585856 11.765858 11.286052 6.767903 8.399145 39 H 2.674226 14.043831 13.169396 8.954200 9.822241 40 H 2.674246 13.218539 11.182848 8.615187 8.125812 41 H 4.599750 10.742142 8.866522 6.285848 6.313475 42 H 11.053995 5.194373 2.568140 4.800214 6.249707 43 H 11.343272 4.809715 3.514587 4.755529 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639114 2.235958 0.000000 39 H 8.346254 4.693898 2.458677 0.000000 40 H 6.533021 6.343163 4.959136 4.302033 0.000000 41 H 4.109011 4.797098 4.296791 4.958086 2.482184 42 H 2.485607 7.481128 8.871636 10.715885 8.898251 43 H 3.242777 6.967331 8.596817 10.638566 9.472971 41 42 43 41 H 0.000000 42 H 6.538642 0.000000 43 H 7.079671 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637326 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669921555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000008 0.000004 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2060 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 554. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000499 -0.000000181 -0.000001055 2 9 0.000000372 0.000002153 0.000000028 3 9 0.000000578 0.000001097 0.000001013 4 8 -0.000000295 0.000000769 -0.000000839 5 1 -0.000000232 0.000001190 -0.000000985 6 7 0.000000250 0.000002353 0.000000010 7 7 0.000000239 0.000001717 -0.000000590 8 7 0.000000113 0.000001203 -0.000000082 9 7 -0.000000169 -0.000000680 0.000000068 10 7 -0.000000260 -0.000003542 0.000000685 11 6 0.000000080 0.000002132 -0.000000345 12 6 0.000000273 0.000001665 0.000000487 13 6 0.000000120 0.000000564 -0.000000096 14 6 0.000000058 0.000000709 -0.000000286 15 6 0.000000327 0.000000697 0.000000251 16 6 0.000000055 0.000001338 -0.000000238 17 6 0.000000161 0.000001735 0.000000140 18 6 0.000000551 0.000001637 0.000001021 19 6 0.000000536 0.000001427 0.000001278 20 6 0.000000581 0.000001136 0.000000804 21 6 0.000000048 0.000000141 -0.000000021 22 6 -0.000000131 -0.000000226 -0.000000287 23 6 -0.000000512 -0.000000675 -0.000001062 24 6 -0.000000290 -0.000001039 -0.000000448 25 6 -0.000000266 -0.000001595 -0.000000245 26 6 -0.000000457 -0.000001857 -0.000000603 27 6 -0.000000519 -0.000002545 -0.000000457 28 6 -0.000000236 -0.000002528 0.000000246 29 6 0.000000015 -0.000002241 0.000000574 30 6 -0.000000046 -0.000001763 0.000000460 31 6 -0.000000195 -0.000003116 0.000000612 32 1 0.000000067 0.000002683 -0.000000795 33 1 0.000000507 0.000001446 0.000000831 34 1 -0.000000068 0.000001219 -0.000000626 35 1 0.000000732 0.000001572 0.000001197 36 1 0.000000178 -0.000000178 0.000000491 37 1 -0.000000672 -0.000000835 -0.000001485 38 1 -0.000000673 -0.000001685 -0.000001089 39 1 -0.000000647 -0.000002614 -0.000000686 40 1 0.000000129 -0.000002445 0.000001179 41 1 0.000000093 -0.000001543 0.000000789 42 1 0.000000235 0.000000387 0.000000486 43 1 -0.000000128 0.000000318 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000089 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= 1.77D-11 DEPred=-2.49D-11 R=-7.12D-01 Trust test=-7.12D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.09579401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00015374 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49881 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55184 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00001 -0.00001 2.95051 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00001 0.00001 2.74541 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05132 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00554 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00001 0.00001 2.03166 A27 2.14726 -0.00000 0.00000 0.00001 0.00001 2.14727 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10665 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00001 -0.00001 2.01818 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00001 0.00001 2.18067 A40 2.15238 0.00000 0.00000 0.00001 0.00001 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00001 -0.00001 2.08575 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00001 2.12834 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 -0.00000 0.00878 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 -0.00002 -0.00002 3.13786 D5 -0.89812 0.00000 0.00000 0.00002 0.00002 -0.89810 D6 1.64377 0.00000 0.00000 0.00002 0.00002 1.64379 D7 2.86325 -0.00000 0.00000 0.00002 0.00002 2.86328 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00001 -0.00001 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 0.00000 0.00001 0.00001 -3.13680 D19 0.00037 -0.00000 0.00000 0.00002 0.00002 0.00039 D20 -0.82764 -0.00000 0.00000 -0.00004 -0.00004 -0.82768 D21 -2.98105 -0.00000 0.00000 -0.00004 -0.00004 -2.98109 D22 1.22521 -0.00000 0.00000 -0.00004 -0.00004 1.22517 D23 2.30571 -0.00000 0.00000 -0.00005 -0.00005 2.30565 D24 0.15229 -0.00000 0.00000 -0.00005 -0.00005 0.15224 D25 -1.92464 -0.00000 0.00000 -0.00005 -0.00005 -1.92469 D26 -0.00643 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00002 0.00002 -3.13968 D30 1.20838 -0.00000 0.00000 -0.00002 -0.00002 1.20836 D31 -1.29079 -0.00000 0.00000 -0.00002 -0.00002 -1.29082 D32 -2.59489 0.00000 0.00000 -0.00002 -0.00002 -2.59491 D33 -2.96569 -0.00000 0.00000 -0.00002 -0.00002 -2.96570 D34 0.81833 -0.00000 0.00000 -0.00002 -0.00002 0.81831 D35 -0.48577 0.00000 0.00000 -0.00002 -0.00002 -0.48579 D36 -0.86349 -0.00000 0.00000 -0.00002 -0.00002 -0.86351 D37 2.92052 -0.00000 0.00000 -0.00002 -0.00002 2.92050 D38 1.61643 0.00000 0.00000 -0.00002 -0.00002 1.61640 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03983 D40 -2.55995 -0.00000 0.00000 -0.00001 -0.00001 -2.55996 D41 2.45052 0.00000 0.00000 0.00002 0.00002 2.45054 D42 -0.06958 -0.00000 0.00000 -0.00001 -0.00001 -0.06959 D43 0.07449 -0.00000 0.00000 -0.00002 -0.00002 0.07446 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 -0.00002 -0.00002 -2.39755 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 0.00000 -0.00005 -0.00005 -2.86872 D48 0.28797 -0.00000 0.00000 -0.00004 -0.00004 0.28793 D49 -0.27982 -0.00000 0.00000 -0.00003 -0.00003 -0.27985 D50 2.87683 0.00000 0.00000 -0.00002 -0.00002 2.87681 D51 2.30129 -0.00000 0.00000 -0.00005 -0.00005 2.30124 D52 -0.82525 -0.00000 0.00000 -0.00004 -0.00004 -0.82529 D53 0.05977 0.00000 0.00000 0.00006 0.00006 0.05983 D54 3.06511 0.00000 0.00000 0.00006 0.00006 3.06516 D55 -2.48637 -0.00000 0.00000 0.00004 0.00004 -2.48633 D56 0.51897 0.00000 0.00000 0.00003 0.00003 0.51900 D57 1.22668 0.00000 0.00000 0.00007 0.00007 1.22674 D58 -2.05117 0.00000 0.00000 0.00006 0.00006 -2.05111 D59 -0.20718 0.00000 0.00000 0.00002 0.00002 -0.20716 D60 -2.55908 0.00000 0.00000 0.00002 0.00002 -2.55906 D61 2.32200 -0.00000 0.00000 -0.00002 -0.00002 2.32199 D62 -0.02990 0.00000 0.00000 -0.00001 -0.00001 -0.02991 D63 3.13371 0.00000 0.00000 0.00001 0.00001 3.13372 D64 -0.21029 0.00000 0.00000 0.00001 0.00001 -0.21028 D65 -0.02305 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00001 0.00001 -2.83433 D68 0.50654 -0.00000 0.00000 0.00001 0.00001 0.50655 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00001 0.00001 -2.43676 D71 -0.26980 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00002 -0.00002 2.74808 D74 -0.25173 -0.00000 0.00000 -0.00002 -0.00002 -0.25175 D75 -0.11252 0.00000 0.00000 0.00007 0.00007 -0.11245 D76 3.01609 0.00000 0.00000 0.00008 0.00008 3.01617 D77 1.20740 0.00000 0.00000 0.00006 0.00006 1.20746 D78 -1.94717 0.00000 0.00000 0.00007 0.00007 -1.94710 D79 -2.72965 -0.00000 0.00000 0.00005 0.00005 -2.72959 D80 0.39897 0.00000 0.00000 0.00006 0.00006 0.39903 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00000 -0.00002 -0.00002 -3.13712 D83 -3.13994 0.00000 0.00000 0.00002 0.00002 -3.13992 D84 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11803 -0.00000 0.00000 0.00016 0.00016 -3.11787 D86 0.02456 -0.00000 0.00000 0.00016 0.00016 0.02472 D87 0.02614 -0.00000 0.00000 0.00018 0.00018 0.02632 D88 -3.11445 0.00000 0.00000 0.00018 0.00018 -3.11427 D89 -3.13902 0.00000 0.00000 0.00002 0.00002 -3.13900 D90 0.00428 0.00000 0.00000 0.00003 0.00003 0.00430 D91 0.00158 0.00000 0.00000 0.00001 0.00001 0.00159 D92 -3.13831 -0.00000 0.00000 0.00002 0.00002 -3.13829 D93 3.13945 -0.00000 0.00000 -0.00002 -0.00002 3.13944 D94 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D95 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00001 -0.00001 3.13904 D100 -0.00166 0.00000 0.00000 -0.00001 -0.00001 -0.00167 D101 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00001 -0.00001 3.14041 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000774 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-9.963020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662928 5.297799 7.303303 2 9 0 -1.115648 7.886578 3.840086 3 9 0 3.871954 9.625101 3.880099 4 8 0 3.127765 5.625959 4.908623 5 1 0 3.270869 5.387731 3.971005 6 7 0 5.251944 7.466582 0.949424 7 7 0 4.356764 6.058942 2.460619 8 7 0 4.951636 7.099716 3.082249 9 7 0 2.052738 7.546099 8.478877 10 7 0 -0.382006 9.414984 15.449680 11 6 0 4.559755 6.325012 1.182897 12 6 0 5.476973 7.928075 2.167991 13 6 0 4.940493 7.187519 4.534514 14 6 0 3.542895 6.931853 5.064702 15 6 0 2.414211 8.001718 4.925945 16 6 0 1.062425 7.494126 4.595385 17 6 0 0.109838 8.336041 4.151280 18 6 0 0.327253 9.769270 4.247389 19 6 0 1.611899 10.168387 4.193482 20 6 0 2.643409 9.340776 4.360128 21 6 0 3.073965 7.582600 6.296126 22 6 0 2.299823 6.919760 7.366347 23 6 0 1.022846 5.519390 8.877778 24 6 0 1.327114 6.766004 9.352721 25 6 0 0.954278 7.320361 10.668098 26 6 0 0.241301 6.558232 11.603494 27 6 0 -0.105306 7.092005 12.834268 28 6 0 0.262250 8.406748 13.145894 29 6 0 0.975309 9.178506 12.222235 30 6 0 1.316379 8.633942 10.993216 31 6 0 -0.094714 8.965169 14.421958 32 1 0 4.195631 5.673636 0.401685 33 1 0 5.998547 8.836107 2.433780 34 1 0 0.841130 6.442167 4.726894 35 1 0 -0.509773 10.399948 4.541838 36 1 0 3.695399 8.382366 6.686686 37 1 0 0.469848 4.725158 9.357364 38 1 0 -0.047103 5.538123 11.375130 39 1 0 -0.656845 6.498720 13.554709 40 1 0 1.256892 10.195803 12.469959 41 1 0 1.868029 9.222312 10.269945 42 1 0 5.320331 8.165668 4.818285 43 1 0 5.591571 6.411006 4.944909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139663 0.000000 3 F 5.943371 5.282068 0.000000 4 O 2.826292 4.925315 4.195810 0.000000 5 H 3.701051 5.050041 4.280756 0.977937 0.000000 6 N 7.612912 7.005608 3.892613 4.855439 4.168480 7 N 5.593539 5.932156 3.868779 2.773200 1.977614 8 N 5.646221 6.164853 2.860043 2.972223 2.558468 9 N 2.566861 5.627876 5.364751 4.193964 5.144250 10 N 9.353952 11.732729 12.328646 11.738359 12.701269 11 C 6.848806 6.458277 4.317240 4.052198 3.211427 12 C 6.916409 6.801490 2.896083 4.281305 3.817210 13 C 4.688247 6.135777 2.740774 2.421654 2.518814 14 C 3.348991 4.910520 2.960600 1.379149 1.911670 15 C 3.677966 3.694896 2.419542 2.480663 2.911821 16 C 3.537977 2.338482 3.598075 2.802462 3.115120 17 C 4.645240 1.341892 3.986068 4.126257 4.326332 18 C 5.578234 2.406737 3.566594 5.044514 5.285749 19 C 5.778946 3.573661 2.345467 4.841789 5.065209 20 C 5.096007 4.063944 1.349293 3.786201 4.021404 21 C 2.868056 4.865943 3.262788 2.399271 3.203500 22 C 1.743665 5.003469 4.684484 2.898244 3.849467 23 C 1.713994 5.962808 7.067607 4.494021 5.398830 24 C 2.543326 6.132856 6.678341 4.928696 5.885634 25 C 3.989334 7.157301 7.739612 6.384872 7.345251 26 C 4.701208 7.992267 9.068526 7.349973 8.294773 27 C 6.077614 9.085563 10.119896 8.684347 9.636417 28 C 6.764860 9.421638 10.018448 9.154048 10.116563 29 C 6.303062 8.735079 8.842015 8.410861 9.366022 30 C 4.986522 7.592140 7.622978 7.025052 7.979309 31 C 8.198423 10.685583 11.282763 10.584811 11.547625 32 H 7.361262 6.702939 5.274298 4.631965 3.698238 33 H 7.418185 7.313759 2.690121 4.967020 4.657744 34 H 2.936463 2.588771 4.475939 2.434732 2.754422 35 H 6.195017 2.678912 4.498647 6.013085 6.304080 36 H 3.745091 5.612050 3.074490 3.328887 4.064847 37 H 2.443465 6.553529 8.098407 5.259967 6.107175 38 H 4.422865 7.964542 9.393503 7.204389 8.114964 39 H 6.775222 9.823979 11.130245 9.478385 10.416748 40 H 7.130893 9.243169 8.997218 9.030916 9.970250 41 H 4.923904 7.213156 6.708807 6.577573 7.506572 42 H 5.270349 6.515872 2.260074 3.356431 3.554590 43 H 4.715452 6.955913 3.797540 2.586108 2.716843 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184884 1.350373 0.000000 9 N 8.181314 6.613592 6.142187 0.000000 10 N 15.677853 14.227953 13.666073 7.616613 0.000000 11 C 1.355293 1.320823 2.088367 7.810731 15.411360 12 C 1.322316 2.198671 1.340904 7.190171 14.592525 13 C 3.609397 2.432173 1.454960 4.901602 12.346312 14 C 4.488017 2.864542 2.437796 3.775508 11.376227 15 C 4.914450 3.691303 3.263641 3.600219 10.980216 16 C 5.553905 4.179670 4.191790 4.008109 11.117185 17 C 6.119566 5.106848 5.110219 4.809051 11.360452 18 C 6.358578 5.761600 5.465253 5.081858 11.230312 19 C 5.574368 5.236853 4.669627 5.043346 11.456232 20 C 4.685078 4.161028 3.461681 4.531430 11.495078 21 C 5.774450 4.321831 3.753376 2.410111 9.954341 22 C 7.084556 5.388708 5.041626 1.300413 8.874605 23 C 9.194325 7.251624 7.177812 2.308105 7.767828 24 C 9.301102 7.561731 7.250334 1.377926 6.863752 25 C 10.627509 8.973895 8.577451 2.459728 5.388564 26 C 11.808508 10.038849 9.751517 3.744385 4.831427 27 C 13.041853 11.339747 10.985199 4.881883 3.509013 28 C 13.211163 11.681282 11.179250 5.072240 2.595965 29 C 12.177707 10.791434 10.181939 4.223545 3.509220 30 C 10.850307 9.416994 8.840382 2.836817 4.832660 31 C 14.571948 13.089516 12.551278 6.476536 1.158051 32 H 2.151854 2.100865 3.129005 8.563827 16.167702 33 H 2.153213 3.226270 2.128752 7.333262 14.507247 34 H 5.896947 4.200303 4.475879 4.094391 11.194277 35 H 7.396449 6.845362 6.545909 5.496471 10.952967 36 H 6.014787 4.867786 4.026821 2.570919 9.720165 37 H 10.053721 8.028212 8.068582 3.351863 7.735401 38 H 11.853025 9.956596 9.808051 4.102388 5.634196 39 H 13.955062 12.182303 11.894902 5.848326 3.488703 40 H 12.495271 11.265421 10.553009 4.856237 3.489183 41 H 10.070034 8.785573 8.104136 2.460027 5.650613 42 H 3.932109 3.305351 2.070268 4.945802 12.128643 43 H 4.146503 2.796496 2.086466 5.128421 12.452217 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537058 0.000000 14 C 4.058407 3.622713 1.516491 0.000000 15 C 4.628727 4.122164 2.682953 1.561343 0.000000 16 C 5.024263 5.056558 3.890646 2.586337 1.481299 17 C 5.714657 5.736376 4.980080 3.819943 2.453980 18 C 6.258442 5.850940 5.294323 4.365694 2.817814 19 C 5.703070 4.905140 4.481228 3.868193 2.423770 20 C 4.781424 3.851009 3.153335 2.666161 1.471651 21 C 5.471217 4.789081 2.596785 1.469617 1.577445 22 C 6.610301 6.175264 3.881251 2.615902 2.671943 23 C 8.507052 8.406083 6.082314 4.783852 4.869787 24 C 8.797185 8.378071 6.037325 4.829523 4.722829 25 C 10.196040 9.647585 7.316311 6.184652 5.963889 26 C 11.282388 10.877382 8.511691 7.334570 7.169020 27 C 12.574001 12.067738 9.713656 8.584938 8.349677 28 C 12.880818 12.162928 9.875644 8.845542 8.506618 29 C 11.952308 11.086765 8.876247 7.929075 7.529350 30 C 10.587399 9.782299 7.545937 6.557573 6.198122 31 C 14.279609 13.501072 11.237210 10.243281 9.869002 32 H 1.080357 3.137542 4.463960 4.873695 5.390951 33 H 3.152844 1.080373 2.872352 4.071629 4.444610 34 H 5.138270 5.499722 4.171011 2.766485 2.224052 35 H 7.320363 6.898292 6.326543 5.359589 3.801149 36 H 5.938982 4.878420 2.758579 2.181302 2.210552 37 H 9.279482 9.328293 7.022091 5.721893 5.844131 38 H 11.212670 10.999940 8.625001 7.392704 7.329349 39 H 13.427763 13.012460 10.638071 9.481859 9.281485 40 H 12.381022 11.361435 9.251485 8.409341 7.941381 41 H 9.910307 8.963324 6.817300 5.928401 5.508766 42 H 4.145182 2.665529 1.087004 2.177682 2.912731 43 H 3.901893 3.166370 1.093298 2.117240 3.553356 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.416166 1.452808 0.000000 19 C 2.759551 2.369696 1.346297 0.000000 20 C 2.442330 2.733513 2.358155 1.332937 0.000000 21 C 2.635649 3.735518 4.064884 3.639374 2.650407 22 C 3.088573 4.139873 4.662471 4.592808 3.875142 23 C 4.715934 5.577355 6.323435 6.625917 6.135012 24 C 4.820007 5.567923 6.006975 6.186684 5.769582 25 C 6.076162 6.649332 6.900423 7.103828 6.835623 26 C 7.117847 7.662466 8.026857 8.355838 8.122748 27 C 8.330936 8.774292 9.004962 9.331457 9.188224 28 C 8.636225 8.996184 9.002450 9.223373 9.150520 29 C 7.811118 8.160827 8.022914 8.114554 8.038757 30 C 6.503532 6.953890 6.911840 6.976979 6.801359 31 C 10.003224 10.291962 10.215013 10.439444 10.434502 32 H 5.542407 6.151550 6.821144 6.423097 5.614854 33 H 5.553265 6.154410 6.026902 4.910621 3.901597 34 H 1.082997 2.110185 3.400530 3.842307 3.432880 35 H 3.304312 2.190015 1.088609 2.162514 3.331279 36 H 3.477796 4.391660 4.383843 3.707682 2.727289 37 H 5.540287 6.345975 7.181591 7.589380 7.141475 38 H 7.142965 7.748355 8.297436 8.704465 8.420766 39 H 9.176940 9.611870 9.914190 10.307581 10.173952 40 H 8.327413 8.600865 8.285941 8.284133 8.271812 41 H 5.986340 6.427658 6.240541 6.155003 5.961644 42 H 4.316297 5.255774 5.275253 4.260719 2.959172 43 H 4.669955 5.863873 6.283113 5.524522 4.197283 21 22 23 24 25 21 C 0.000000 22 C 1.477845 0.000000 23 C 3.889582 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540363 1.475309 0.000000 26 C 6.102579 4.724577 3.019857 2.507617 1.401478 27 C 7.286682 5.975991 4.404504 3.778793 2.422221 28 C 7.450120 6.306029 5.208854 4.267803 2.792600 29 C 6.486142 5.516876 4.957498 3.765375 2.422496 30 C 5.124166 4.130346 3.776463 2.486068 1.400827 31 C 8.830694 7.726522 6.622708 5.705707 4.230513 32 H 6.296564 7.324850 9.051768 9.462700 10.891158 33 H 5.004216 6.456250 8.791093 8.601125 9.774770 34 H 2.957808 3.053292 4.256098 4.662544 6.006824 35 H 4.884481 5.289933 6.705903 6.302721 7.011303 36 H 1.085514 2.132788 4.487767 3.915245 4.949065 37 H 4.931285 3.482705 1.080099 2.213589 2.947503 38 H 6.302161 4.846373 2.716968 2.736111 2.163106 39 H 8.232908 6.871316 5.064991 4.654486 3.406367 40 H 6.945991 6.153618 5.901472 4.635259 3.406823 41 H 4.464771 3.730828 4.045256 2.677189 2.147298 42 H 2.751389 4.143474 6.476931 6.202092 7.348284 43 H 3.088164 4.117985 6.093905 6.143323 7.422015 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428127 1.399004 0.000000 30 C 2.415948 2.790740 2.407660 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455452 3.722521 32 H 11.912169 13.231740 13.614560 12.742841 11.368115 33 H 11.064278 12.184788 12.158900 11.007452 9.758459 34 H 6.903687 8.188256 8.664539 7.980331 6.655564 35 H 8.074025 8.937028 8.865588 7.917441 6.933533 36 H 6.279591 7.341877 7.314949 6.218926 4.926381 37 H 2.908177 4.245189 5.286791 5.319331 4.321021 38 H 1.084412 2.132374 3.385308 3.874959 3.404268 39 H 2.148825 1.084075 2.156951 3.408911 3.874795 40 H 3.874804 3.409085 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147161 1.083336 42 H 8.626671 9.738905 9.746352 8.644277 7.374326 43 H 8.543057 9.755006 9.982024 9.051431 7.733093 31 32 33 34 35 31 C 0.000000 32 H 15.026953 0.000000 33 H 13.448454 4.169070 0.000000 34 H 10.061590 5.527273 6.130928 0.000000 35 H 9.992379 7.849823 7.017674 4.186074 0.000000 36 H 8.633600 6.862119 4.857734 3.968879 5.133662 37 H 6.629218 9.746038 9.767417 4.952496 7.506809 38 H 4.585855 11.765868 11.286024 6.767961 8.399124 39 H 2.674226 14.043836 13.169385 8.954186 9.822070 40 H 2.674247 13.218526 11.182887 8.614969 8.125139 41 H 4.599749 10.742132 8.866556 6.285630 6.312843 42 H 11.054069 5.194375 2.568138 4.800214 6.249684 43 H 11.343370 4.809703 3.514614 4.755543 7.300721 36 37 38 39 40 36 H 0.000000 37 H 5.559844 0.000000 38 H 6.639093 2.235963 0.000000 39 H 8.346251 4.693897 2.458678 0.000000 40 H 6.533079 6.343157 4.959136 4.302034 0.000000 41 H 4.109080 4.797094 4.296791 4.958086 2.482183 42 H 2.485615 7.481145 8.871615 10.715897 8.898376 43 H 3.242763 6.967344 8.596762 10.638565 9.473147 41 42 43 41 H 0.000000 42 H 6.538768 0.000000 43 H 7.079846 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276451 0.0637335 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3698306207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000076 0.000070 -0.000040 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 0.000000076 -0.000001452 2 9 -0.000000025 0.000001791 -0.000000179 3 9 0.000000310 0.000001049 0.000001153 4 8 -0.000000204 0.000001288 -0.000000816 5 1 -0.000000125 0.000000964 -0.000001145 6 7 0.000000348 0.000001857 0.000000214 7 7 -0.000000108 0.000001793 -0.000000377 8 7 -0.000000256 0.000001261 -0.000000253 9 7 -0.000000228 -0.000000887 -0.000000048 10 7 -0.000000136 -0.000003733 0.000000485 11 6 -0.000000012 0.000002305 -0.000000586 12 6 0.000000811 0.000001646 0.000000961 13 6 -0.000000186 0.000000809 0.000000227 14 6 -0.000000093 -0.000000253 -0.000000436 15 6 0.000000469 0.000001590 0.000000205 16 6 0.000000222 0.000001064 0.000000078 17 6 0.000000576 0.000002342 0.000000293 18 6 0.000000450 0.000000791 0.000000825 19 6 0.000000696 0.000001587 0.000000900 20 6 0.000000699 0.000001328 0.000000892 21 6 -0.000000296 -0.000000216 0.000000322 22 6 -0.000000068 -0.000000304 -0.000000342 23 6 -0.000000496 -0.000000693 -0.000001001 24 6 -0.000000154 -0.000000869 -0.000000613 25 6 -0.000000230 -0.000001331 0.000000074 26 6 -0.000000516 -0.000001828 -0.000000685 27 6 -0.000000305 -0.000001862 -0.000000217 28 6 -0.000000321 -0.000003050 0.000000016 29 6 -0.000000220 -0.000002419 0.000000987 30 6 -0.000000163 -0.000002107 0.000000247 31 6 -0.000000234 -0.000002783 0.000000866 32 1 0.000000040 0.000002736 -0.000000888 33 1 0.000000457 0.000001565 0.000000763 34 1 -0.000000144 0.000001272 -0.000000670 35 1 0.000000770 0.000001807 0.000001199 36 1 0.000000173 -0.000000070 0.000000435 37 1 -0.000000708 -0.000000784 -0.000001456 38 1 -0.000000654 -0.000001734 -0.000001139 39 1 -0.000000637 -0.000002613 -0.000000697 40 1 0.000000158 -0.000002487 0.000001214 41 1 0.000000156 -0.000001528 0.000000666 42 1 0.000000249 0.000000439 0.000000408 43 1 0.000000103 0.000000188 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 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 0.000000448 RMS 0.000000147 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= 4.87D-11 DEPred=-9.96D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.95595050D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16226 0.83774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010725 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 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49881 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55184 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95051 0.00000 0.00001 -0.00000 0.00000 2.95051 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74541 R29 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05132 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27350 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00554 0.00000 -0.00000 0.00000 0.00000 2.00554 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03166 -0.00000 -0.00001 0.00001 -0.00000 2.03165 A27 2.14727 0.00000 -0.00000 0.00000 -0.00000 2.14727 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 -0.00000 0.00001 -0.00001 0.00000 2.07655 A30 2.10665 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01818 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00001 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08575 -0.00000 0.00001 -0.00001 0.00000 2.08575 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12834 0.00000 0.00001 -0.00001 0.00001 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09858 0.00000 0.00000 -0.00000 0.00000 2.09858 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00878 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13786 0.00000 0.00001 0.00000 0.00002 3.13787 D5 -0.89810 0.00000 -0.00002 0.00002 0.00000 -0.89810 D6 1.64379 -0.00000 -0.00002 0.00002 0.00000 1.64380 D7 2.86328 0.00000 -0.00002 0.00002 0.00000 2.86328 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13358 -0.00000 0.00001 -0.00000 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13680 -0.00000 -0.00001 0.00000 -0.00001 -3.13681 D19 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00038 D20 -0.82768 0.00000 0.00003 -0.00003 0.00000 -0.82767 D21 -2.98109 0.00000 0.00003 -0.00003 0.00001 -2.98109 D22 1.22517 0.00000 0.00003 -0.00003 0.00001 1.22517 D23 2.30565 0.00000 0.00005 -0.00003 0.00001 2.30566 D24 0.15224 0.00000 0.00005 -0.00003 0.00001 0.15225 D25 -1.92469 0.00000 0.00004 -0.00003 0.00001 -1.92468 D26 -0.00643 0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00001 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13968 -0.00000 -0.00001 0.00001 -0.00001 -3.13969 D30 1.20836 0.00000 0.00001 -0.00001 -0.00000 1.20836 D31 -1.29082 0.00000 0.00002 -0.00002 -0.00000 -1.29082 D32 -2.59491 -0.00000 0.00002 -0.00002 0.00000 -2.59491 D33 -2.96570 0.00000 0.00001 -0.00001 -0.00000 -2.96570 D34 0.81831 -0.00000 0.00002 -0.00002 -0.00000 0.81830 D35 -0.48579 -0.00000 0.00002 -0.00002 0.00000 -0.48579 D36 -0.86351 0.00000 0.00001 -0.00001 -0.00000 -0.86351 D37 2.92050 0.00000 0.00002 -0.00002 -0.00000 2.92050 D38 1.61640 0.00000 0.00002 -0.00002 0.00000 1.61641 D39 -0.03983 0.00000 -0.00001 0.00001 -0.00000 -0.03984 D40 -2.55996 0.00000 0.00001 -0.00000 0.00000 -2.55996 D41 2.45054 -0.00000 -0.00001 0.00001 -0.00000 2.45054 D42 -0.06959 0.00000 0.00001 0.00000 0.00001 -0.06958 D43 0.07446 0.00000 0.00002 -0.00001 0.00001 0.07447 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39755 0.00000 0.00002 -0.00001 0.00001 -2.39754 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86872 -0.00000 0.00004 -0.00003 0.00001 -2.86871 D48 0.28793 -0.00000 0.00003 -0.00002 0.00001 0.28794 D49 -0.27985 0.00000 0.00002 -0.00002 0.00000 -0.27984 D50 2.87681 -0.00000 0.00001 -0.00001 0.00000 2.87681 D51 2.30124 0.00000 0.00005 -0.00003 0.00001 2.30125 D52 -0.82529 0.00000 0.00004 -0.00003 0.00001 -0.82528 D53 0.05983 -0.00000 -0.00005 0.00004 -0.00001 0.05982 D54 3.06516 -0.00000 -0.00005 0.00003 -0.00002 3.06515 D55 -2.48633 0.00000 -0.00003 0.00002 -0.00000 -2.48634 D56 0.51900 -0.00000 -0.00002 0.00002 -0.00001 0.51900 D57 1.22674 0.00000 -0.00006 0.00004 -0.00001 1.22673 D58 -2.05111 -0.00000 -0.00005 0.00004 -0.00001 -2.05112 D59 -0.20716 0.00000 -0.00001 0.00001 -0.00000 -0.20717 D60 -2.55906 -0.00000 -0.00002 0.00001 -0.00001 -2.55907 D61 2.32199 0.00000 0.00001 -0.00001 0.00001 2.32199 D62 -0.02991 -0.00000 0.00001 -0.00001 0.00000 -0.02990 D63 3.13372 -0.00000 -0.00001 0.00001 -0.00000 3.13371 D64 -0.21028 0.00000 -0.00001 0.00001 -0.00000 -0.21028 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50655 0.00000 -0.00001 0.00001 -0.00000 0.50655 D69 0.50555 -0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43676 0.00000 -0.00000 0.00001 0.00000 -2.43676 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74808 -0.00000 0.00002 -0.00002 0.00000 2.74808 D74 -0.25175 0.00000 0.00001 -0.00001 0.00001 -0.25174 D75 -0.11245 -0.00000 -0.00006 0.00003 -0.00003 -0.11248 D76 3.01617 -0.00000 -0.00007 0.00004 -0.00003 3.01614 D77 1.20746 -0.00000 -0.00005 0.00003 -0.00002 1.20744 D78 -1.94710 -0.00000 -0.00005 0.00003 -0.00002 -1.94713 D79 -2.72959 0.00000 -0.00004 0.00003 -0.00002 -2.72961 D80 0.39903 -0.00000 -0.00005 0.00003 -0.00002 0.39901 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13712 0.00000 0.00002 -0.00001 0.00001 -3.13711 D83 -3.13992 -0.00000 -0.00002 -0.00000 -0.00002 -3.13994 D84 -0.00082 0.00000 -0.00000 -0.00001 -0.00001 -0.00083 D85 -3.11787 0.00000 -0.00013 -0.00003 -0.00016 -3.11804 D86 0.02472 -0.00000 -0.00014 -0.00002 -0.00016 0.02456 D87 0.02632 -0.00000 -0.00015 -0.00002 -0.00017 0.02615 D88 -3.11427 -0.00000 -0.00015 -0.00002 -0.00017 -3.11444 D89 -3.13900 -0.00000 -0.00001 0.00001 -0.00001 -3.13901 D90 0.00430 -0.00000 -0.00002 0.00000 -0.00002 0.00428 D91 0.00159 -0.00000 -0.00001 0.00000 -0.00001 0.00159 D92 -3.13829 0.00000 -0.00002 -0.00000 -0.00002 -3.13831 D93 3.13944 0.00000 0.00001 -0.00001 0.00001 3.13945 D94 -0.00163 0.00000 0.00001 -0.00000 0.00001 -0.00163 D95 -0.00117 0.00000 0.00001 -0.00000 0.00001 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13904 -0.00000 0.00001 0.00000 0.00001 3.13906 D100 -0.00167 -0.00000 0.00001 0.00000 0.00001 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14041 -0.00000 0.00001 0.00000 0.00001 3.14042 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-9.218982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662929 5.297816 7.303307 2 9 0 -1.115659 7.886461 3.840017 3 9 0 3.871898 9.625119 3.880079 4 8 0 3.127791 5.625973 4.908643 5 1 0 3.270913 5.387734 3.971029 6 7 0 5.251970 7.466590 0.949442 7 7 0 4.356796 6.058957 2.460646 8 7 0 4.951642 7.099751 3.082268 9 7 0 2.052720 7.546120 8.478877 10 7 0 -0.381926 9.414957 15.449727 11 6 0 4.559799 6.325011 1.182922 12 6 0 5.476976 7.928104 2.168005 13 6 0 4.940485 7.187571 4.534532 14 6 0 3.542889 6.931877 5.064709 15 6 0 2.414180 8.001716 4.925928 16 6 0 1.062412 7.494082 4.595358 17 6 0 0.109810 8.335963 4.151220 18 6 0 0.327186 9.769198 4.247303 19 6 0 1.611823 10.168349 4.193408 20 6 0 2.643351 9.340770 4.360090 21 6 0 3.073932 7.582630 6.296120 22 6 0 2.299805 6.919784 7.366346 23 6 0 1.022851 5.519401 8.877784 24 6 0 1.327108 6.766018 9.352725 25 6 0 0.954281 7.320369 10.668108 26 6 0 0.241151 6.558299 11.603435 27 6 0 -0.105436 7.092063 12.834218 28 6 0 0.262292 8.406738 13.145923 29 6 0 0.975498 9.178440 12.222330 30 6 0 1.316548 8.633885 10.993302 31 6 0 -0.094651 8.965151 14.421996 32 1 0 4.195695 5.673618 0.401715 33 1 0 5.998529 8.836151 2.433787 34 1 0 0.841142 6.442120 4.726885 35 1 0 -0.509861 10.399863 4.541726 36 1 0 3.695345 8.382416 6.686672 37 1 0 0.469878 4.725157 9.357378 38 1 0 -0.047399 5.538245 11.375006 39 1 0 -0.657095 6.498823 13.554605 40 1 0 1.257212 10.195686 12.470114 41 1 0 1.868313 9.222212 10.270083 42 1 0 5.320296 8.165733 4.818293 43 1 0 5.591580 6.411080 4.944941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943365 5.282070 0.000000 4 O 2.826291 4.925306 4.195809 0.000000 5 H 3.701050 5.050031 4.280757 0.977937 0.000000 6 N 7.612910 7.005599 3.892619 4.855439 4.168479 7 N 5.593533 5.932133 3.868776 2.773196 1.977609 8 N 5.646218 6.164839 2.860041 2.972222 2.558466 9 N 2.566861 5.627920 5.364755 4.193962 5.144251 10 N 9.353953 11.732861 12.328663 11.738354 12.701269 11 C 6.848802 6.458258 4.317242 4.052196 3.211425 12 C 6.916408 6.801485 2.896089 4.281306 3.817210 13 C 4.688247 6.135770 2.740771 2.421654 2.518813 14 C 3.348989 4.910516 2.960599 1.379148 1.911670 15 C 3.677959 3.694896 2.419541 2.480664 2.911824 16 C 3.537964 2.338481 3.598077 2.802458 3.115119 17 C 4.645231 1.341892 3.986069 4.126251 4.326326 18 C 5.578229 2.406737 3.566595 5.044510 5.285743 19 C 5.778943 3.573662 2.345467 4.841787 5.065206 20 C 5.096002 4.063945 1.349293 3.786200 4.021404 21 C 2.868054 4.865946 3.262784 2.399271 3.203501 22 C 1.743664 5.003485 4.684482 2.898243 3.849468 23 C 1.713995 5.962826 7.067605 4.494019 5.398829 24 C 2.543326 6.132899 6.678343 4.928694 5.885634 25 C 3.989334 7.157370 7.739619 6.384869 7.345251 26 C 4.701209 7.992221 9.068513 7.349976 8.294775 27 C 6.077615 9.085553 10.119889 8.684348 9.636419 28 C 6.764861 9.421747 10.018461 9.154044 10.116563 29 C 6.303063 8.735292 8.842048 8.410851 9.366021 30 C 4.986522 7.592349 7.623011 7.025042 7.979307 31 C 8.198425 10.685707 11.282778 10.584807 11.547625 32 H 7.361257 6.702916 5.274299 4.631964 3.698237 33 H 7.418186 7.313759 2.690129 4.967021 4.657745 34 H 2.936446 2.588769 4.475941 2.434728 2.754421 35 H 6.195016 2.678914 4.498646 6.013082 6.304076 36 H 3.745092 5.612057 3.074483 3.328887 4.064847 37 H 2.443464 6.553553 8.098406 5.259963 6.107173 38 H 4.422868 7.964380 9.393474 7.204400 8.114969 39 H 6.775224 9.823901 11.130227 9.478390 10.416750 40 H 7.130893 9.243464 8.997268 9.030902 9.970247 41 H 4.923903 7.213464 6.708862 6.577557 7.506569 42 H 5.270349 6.515868 2.260068 3.356430 3.554589 43 H 4.715458 6.955908 3.797537 2.586110 2.716843 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613586 6.142181 0.000000 10 N 15.677856 14.227945 13.666059 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810730 15.411363 12 C 1.322316 2.198671 1.340903 7.190170 14.592518 13 C 3.609396 2.432173 1.454960 4.901592 12.346286 14 C 4.488017 2.864538 2.437794 3.775506 11.376223 15 C 4.914454 3.691298 3.263639 3.600232 10.980246 16 C 5.553905 4.179658 4.191784 4.008134 11.117247 17 C 6.119559 5.106828 5.110208 4.809093 11.360558 18 C 6.358569 5.761579 5.465241 5.081906 11.230433 19 C 5.574360 5.236836 4.669617 5.043384 11.456323 20 C 4.685079 4.161019 3.461676 4.531449 11.495123 21 C 5.774451 4.321826 3.753374 2.410112 9.954340 22 C 7.084556 5.388704 5.041622 1.300413 8.874605 23 C 9.194324 7.251618 7.177807 2.308104 7.767831 24 C 9.301102 7.561725 7.250328 1.377926 6.863753 25 C 10.627510 8.973889 8.577444 2.459728 5.388565 26 C 11.808508 10.038847 9.751522 3.744386 4.831427 27 C 13.041854 11.339744 10.985200 4.881884 3.509013 28 C 13.211166 11.681275 11.179239 5.072239 2.595965 29 C 12.177711 10.791424 10.181916 4.223543 3.509221 30 C 10.850311 9.416983 8.840358 2.836814 4.832661 31 C 14.571951 13.089509 12.551264 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563829 16.167712 33 H 2.153213 3.226270 2.128753 7.333261 14.507237 34 H 5.896950 4.200295 4.475875 4.094409 11.194328 35 H 7.396438 6.845341 6.545897 5.496529 10.953122 36 H 6.014784 4.867779 4.026816 2.570916 9.720154 37 H 10.053719 8.028204 8.068576 3.351863 7.735406 38 H 11.853025 9.956600 9.808069 4.102392 5.634195 39 H 13.955062 12.182303 11.894910 5.848328 3.488703 40 H 12.495277 11.265407 10.552976 4.856234 3.489183 41 H 10.070039 8.785558 8.104100 2.460022 5.650614 42 H 3.932108 3.305350 2.070268 4.945791 12.128614 43 H 4.146498 2.796498 2.086466 5.128406 12.452172 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058406 3.622714 1.516490 0.000000 15 C 4.628726 4.122169 2.682953 1.561345 0.000000 16 C 5.024257 5.056560 3.890642 2.586335 1.481299 17 C 5.714641 5.736372 4.980075 3.819941 2.453980 18 C 6.258423 5.850936 5.294320 4.365695 2.817814 19 C 5.703055 4.905137 4.481227 3.868195 2.423771 20 C 4.781419 3.851011 3.153334 2.666162 1.471652 21 C 5.471215 4.789082 2.596783 1.469617 1.577444 22 C 6.610299 6.175263 3.881246 2.615901 2.671947 23 C 8.507050 8.406082 6.082309 4.783850 4.869789 24 C 8.797184 8.378069 6.037316 4.829521 4.722838 25 C 10.196040 9.647583 7.316298 6.184650 5.963905 26 C 11.282385 10.877388 8.511704 7.334573 7.169003 27 C 12.573999 12.067741 9.713661 8.584940 8.349669 28 C 12.880820 12.162923 9.875622 8.845538 8.506643 29 C 11.952313 11.086753 8.876200 7.929066 7.529407 30 C 10.587403 9.782287 7.545890 6.557563 6.198182 31 C 14.279612 13.501066 11.237185 10.243277 9.869030 32 H 1.080357 3.137543 4.463960 4.873693 5.390950 33 H 3.152845 1.080373 2.872352 4.071632 4.444616 34 H 5.138268 5.499725 4.171008 2.766482 2.224052 35 H 7.320343 6.898286 6.326542 5.359590 3.801149 36 H 5.938978 4.878418 2.758575 2.181301 2.210551 37 H 9.279478 9.328290 7.022084 5.721890 5.844134 38 H 11.212664 10.999955 8.625042 7.392714 7.329302 39 H 13.427759 13.012468 10.638091 9.481863 9.281459 40 H 12.381030 11.361416 9.251417 8.409328 7.941462 41 H 9.910315 8.963304 6.817224 5.928385 5.508863 42 H 4.145182 2.665528 1.087004 2.177682 2.912729 43 H 3.901892 3.166365 1.093298 2.117241 3.553358 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759551 2.369696 1.346298 0.000000 20 C 2.442330 2.733513 2.358155 1.332937 0.000000 21 C 2.635649 3.735522 4.064892 3.639382 2.650409 22 C 3.088582 4.139889 4.662491 4.592824 3.875149 23 C 4.715941 5.577372 6.323455 6.625933 6.135018 24 C 4.820029 5.567961 6.007019 6.186717 5.769597 25 C 6.076196 6.649390 6.900489 7.103879 6.835647 26 C 7.117815 7.662431 8.026827 8.355818 8.122731 27 C 8.330924 8.774284 9.004961 9.331458 9.188218 28 C 8.636277 8.996273 9.002552 9.223450 9.150558 29 C 7.811230 8.161005 8.023114 8.114704 8.038837 30 C 6.503647 6.954067 6.912038 6.977128 6.801440 31 C 10.003282 10.292061 10.215127 10.439529 10.434544 32 H 5.542400 6.151531 6.821121 6.423079 5.614847 33 H 5.553269 6.154412 6.026903 4.910623 3.901603 34 H 1.082997 2.110184 3.400529 3.842308 3.432881 35 H 3.304312 2.190015 1.088609 2.162513 3.331278 36 H 3.477796 4.391667 4.383855 3.707693 2.727291 37 H 5.540296 6.345995 7.181615 7.589399 7.141482 38 H 7.142871 7.748227 8.297314 8.704380 8.420711 39 H 9.176892 9.611809 9.914133 10.307542 10.173923 40 H 8.327569 8.601111 8.286222 8.284345 8.271926 41 H 5.986519 6.427927 6.240845 6.155237 5.961775 42 H 4.316293 5.255771 5.275251 4.260719 2.959171 43 H 4.669953 5.863870 6.283113 5.524522 4.197283 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286684 5.975992 4.404505 3.778793 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830694 7.726522 6.622711 5.705708 4.230514 32 H 6.296562 7.324849 9.051766 9.462701 10.891161 33 H 5.004219 6.456251 8.791093 8.601124 9.774768 34 H 2.957806 3.053296 4.256100 4.662560 6.006850 35 H 4.884492 5.289957 6.705931 6.302776 7.011387 36 H 1.085515 2.132787 4.487767 3.915243 4.949061 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464765 3.730824 4.045258 2.677188 2.147297 42 H 2.751387 4.143468 6.476926 6.202082 7.348269 43 H 3.088166 4.117981 6.093901 6.143310 7.421993 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231736 13.614567 12.742857 11.368130 33 H 11.064288 12.184794 12.158893 11.007433 9.758440 34 H 6.903653 8.188240 8.664582 7.980426 6.655661 35 H 8.073993 8.937031 8.865718 7.917692 6.933778 36 H 6.279603 7.341884 7.314941 6.218901 4.926354 37 H 2.908177 4.245190 5.286795 5.319336 4.321025 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409085 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626686 9.738910 9.746328 8.644224 7.374272 43 H 8.543085 9.755020 9.981987 9.051347 7.733009 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448445 4.169070 0.000000 34 H 10.061639 5.527271 6.130933 0.000000 35 H 9.992524 7.849799 7.017673 4.186074 0.000000 36 H 8.633591 6.862116 4.857733 3.968878 5.133677 37 H 6.629223 9.746035 9.767414 4.952501 7.506842 38 H 4.585855 11.765853 11.286046 6.767865 8.398982 39 H 2.674227 14.043826 13.169398 8.954137 9.822004 40 H 2.674246 13.218549 11.182857 8.615101 8.125489 41 H 4.599749 10.742156 8.866525 6.285780 6.313212 42 H 11.054041 5.194375 2.568138 4.800210 6.249683 43 H 11.343328 4.809704 3.514609 4.755542 7.300722 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639120 2.235958 0.000000 39 H 8.346266 4.693897 2.458676 0.000000 40 H 6.533042 6.343163 4.959136 4.302033 0.000000 41 H 4.109031 4.797098 4.296791 4.958086 2.482184 42 H 2.485610 7.481137 8.871659 10.715920 8.898299 43 H 3.242762 6.967336 8.596840 10.638606 9.473026 41 42 43 41 H 0.000000 42 H 6.538680 0.000000 43 H 7.079711 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276434 0.0637332 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3686880926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000096 -0.000079 0.000050 Rot= 1.000000 0.000002 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2134 397. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000392 -0.000000072 -0.000001238 2 9 0.000000211 0.000001980 -0.000000162 3 9 0.000000573 0.000001155 0.000001105 4 8 -0.000000123 0.000000692 -0.000001054 5 1 -0.000000248 0.000001148 -0.000000903 6 7 0.000000435 0.000002213 0.000000047 7 7 -0.000000076 0.000001715 -0.000000552 8 7 0.000000102 0.000001251 -0.000000003 9 7 -0.000000124 -0.000000759 -0.000000044 10 7 -0.000000153 -0.000003567 0.000000676 11 6 0.000000142 0.000002372 -0.000000436 12 6 0.000000418 0.000001526 0.000000362 13 6 -0.000000019 0.000000657 0.000000036 14 6 -0.000000089 0.000000636 -0.000000071 15 6 0.000000129 0.000000913 0.000000152 16 6 0.000000163 0.000001305 -0.000000045 17 6 0.000000327 0.000001757 0.000000329 18 6 0.000000621 0.000001481 0.000000859 19 6 0.000000677 0.000001442 0.000001077 20 6 0.000000443 0.000001167 0.000000897 21 6 0.000000195 0.000000107 0.000000122 22 6 -0.000000278 -0.000000321 -0.000000336 23 6 -0.000000440 -0.000000717 -0.000000983 24 6 -0.000000370 -0.000000921 -0.000000480 25 6 -0.000000316 -0.000001464 -0.000000069 26 6 -0.000000485 -0.000001848 -0.000000778 27 6 -0.000000440 -0.000002141 -0.000000215 28 6 -0.000000242 -0.000002783 0.000000177 29 6 -0.000000063 -0.000002273 0.000000772 30 6 -0.000000072 -0.000001946 0.000000371 31 6 -0.000000267 -0.000003129 0.000000611 32 1 0.000000029 0.000002735 -0.000000789 33 1 0.000000513 0.000001381 0.000000826 34 1 -0.000000091 0.000001322 -0.000000641 35 1 0.000000680 0.000001645 0.000001160 36 1 0.000000153 -0.000000154 0.000000480 37 1 -0.000000726 -0.000000829 -0.000001442 38 1 -0.000000619 -0.000001706 -0.000001126 39 1 -0.000000589 -0.000002605 -0.000000675 40 1 0.000000131 -0.000002489 0.000001193 41 1 0.000000105 -0.000001524 0.000000695 42 1 0.000000260 0.000000403 0.000000466 43 1 -0.000000085 0.000000245 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000069 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= -4.27D-11 DEPred=-9.22D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.04848513D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95147 0.04853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95051 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00554 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00001 -0.00001 2.03165 A27 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 -0.00000 0.00001 0.00001 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08575 0.00000 -0.00000 0.00001 0.00001 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 0.00000 2.12835 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00001 -0.00001 3.13808 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89810 -0.00000 -0.00000 -0.00002 -0.00002 -0.89811 D6 1.64380 -0.00000 -0.00000 -0.00002 -0.00002 1.64378 D7 2.86328 0.00000 -0.00000 -0.00002 -0.00002 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82767 0.00000 -0.00000 0.00003 0.00003 -0.82764 D21 -2.98109 0.00000 -0.00000 0.00003 0.00003 -2.98106 D22 1.22517 0.00000 -0.00000 0.00003 0.00003 1.22520 D23 2.30566 0.00000 -0.00000 0.00003 0.00003 2.30570 D24 0.15225 0.00000 -0.00000 0.00003 0.00003 0.15228 D25 -1.92468 0.00000 -0.00000 0.00003 0.00003 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00001 0.00001 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 0.00000 -0.00001 -0.00001 -3.13970 D30 1.20836 0.00000 0.00000 0.00001 0.00001 1.20837 D31 -1.29082 0.00000 0.00000 0.00002 0.00002 -1.29080 D32 -2.59491 -0.00000 -0.00000 0.00002 0.00002 -2.59489 D33 -2.96570 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81830 0.00000 0.00000 0.00002 0.00002 0.81832 D35 -0.48579 0.00000 -0.00000 0.00002 0.00002 -0.48577 D36 -0.86351 0.00000 0.00000 0.00001 0.00001 -0.86350 D37 2.92050 0.00000 0.00000 0.00002 0.00002 2.92052 D38 1.61641 0.00000 -0.00000 0.00002 0.00002 1.61642 D39 -0.03984 0.00000 0.00000 -0.00001 -0.00001 -0.03984 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45054 -0.00000 0.00000 -0.00001 -0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07447 0.00000 -0.00000 0.00001 0.00001 0.07448 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39754 0.00000 -0.00000 0.00001 0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86871 0.00000 -0.00000 0.00003 0.00003 -2.86869 D48 0.28794 -0.00000 -0.00000 0.00002 0.00002 0.28796 D49 -0.27984 0.00000 -0.00000 0.00002 0.00002 -0.27983 D50 2.87681 -0.00000 -0.00000 0.00001 0.00001 2.87682 D51 2.30125 0.00000 -0.00000 0.00003 0.00003 2.30128 D52 -0.82528 0.00000 -0.00000 0.00003 0.00002 -0.82526 D53 0.05982 -0.00000 0.00000 -0.00004 -0.00004 0.05978 D54 3.06515 -0.00000 0.00000 -0.00003 -0.00003 3.06512 D55 -2.48634 -0.00000 0.00000 -0.00002 -0.00002 -2.48636 D56 0.51900 -0.00000 0.00000 -0.00002 -0.00002 0.51898 D57 1.22673 -0.00000 0.00000 -0.00004 -0.00004 1.22669 D58 -2.05112 -0.00000 0.00000 -0.00003 -0.00003 -2.05115 D59 -0.20717 -0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 0.00000 -0.00001 -0.00001 -2.55908 D61 2.32199 -0.00000 -0.00000 0.00001 0.00001 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00001 0.00001 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13371 D64 -0.21028 -0.00000 0.00000 -0.00001 -0.00001 -0.21029 D65 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50655 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74808 -0.00000 -0.00000 0.00002 0.00002 2.74810 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11248 -0.00000 0.00000 -0.00003 -0.00002 -0.11250 D76 3.01614 -0.00000 0.00000 -0.00003 -0.00003 3.01611 D77 1.20744 -0.00000 0.00000 -0.00002 -0.00002 1.20742 D78 -1.94713 -0.00000 0.00000 -0.00003 -0.00003 -1.94715 D79 -2.72961 0.00000 0.00000 -0.00002 -0.00002 -2.72963 D80 0.39901 -0.00000 0.00000 -0.00003 -0.00002 0.39898 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 -0.00000 0.00001 0.00001 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D85 -3.11804 0.00000 0.00001 0.00001 0.00002 -3.11801 D86 0.02456 0.00000 0.00001 0.00001 0.00002 0.02458 D87 0.02615 0.00000 0.00001 0.00001 0.00001 0.02617 D88 -3.11444 -0.00000 0.00001 0.00000 0.00001 -3.11443 D89 -3.13901 -0.00000 0.00000 -0.00001 -0.00001 -3.13901 D90 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 -0.00000 0.00001 0.00001 3.13945 D94 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.899003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297836 7.303299 2 9 0 -1.115640 7.886416 3.839892 3 9 0 3.871908 9.625121 3.880114 4 8 0 3.127780 5.625974 4.908656 5 1 0 3.270900 5.387738 3.971041 6 7 0 5.252014 7.466605 0.949476 7 7 0 4.356771 6.058992 2.460658 8 7 0 4.951645 7.099761 3.082295 9 7 0 2.052690 7.546130 8.478879 10 7 0 -0.381831 9.414930 15.449782 11 6 0 4.559799 6.325049 1.182939 12 6 0 5.477020 7.928103 2.168046 13 6 0 4.940475 7.187571 4.534560 14 6 0 3.542873 6.931880 5.064721 15 6 0 2.414162 8.001716 4.925917 16 6 0 1.062407 7.494070 4.595319 17 6 0 0.109815 8.335935 4.151128 18 6 0 0.327178 9.769172 4.247185 19 6 0 1.611814 10.168335 4.193330 20 6 0 2.643341 9.340765 4.360069 21 6 0 3.073897 7.582641 6.296120 22 6 0 2.299763 6.919797 7.366343 23 6 0 1.022805 5.519419 8.877780 24 6 0 1.327076 6.766030 9.352727 25 6 0 0.954271 7.320374 10.668119 26 6 0 0.241163 6.558296 11.603457 27 6 0 -0.105397 7.092052 12.834251 28 6 0 0.262334 8.406726 13.145956 29 6 0 0.975517 9.178436 12.222352 30 6 0 1.316541 8.633889 10.993313 31 6 0 -0.094580 8.965130 14.422042 32 1 0 4.195682 5.673675 0.401722 33 1 0 5.998600 8.836130 2.433841 34 1 0 0.841136 6.442110 4.726862 35 1 0 -0.509884 10.399837 4.541561 36 1 0 3.695302 8.382431 6.686674 37 1 0 0.469825 4.725178 9.357373 38 1 0 -0.047386 5.538243 11.375029 39 1 0 -0.657037 6.498806 13.554648 40 1 0 1.257235 10.195680 12.470137 41 1 0 1.868289 9.222221 10.270085 42 1 0 5.320290 8.165729 4.818331 43 1 0 5.591561 6.411072 4.944970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139656 0.000000 3 F 5.943352 5.282078 0.000000 4 O 2.826295 4.925289 4.195808 0.000000 5 H 3.701050 5.049982 4.280758 0.977937 0.000000 6 N 7.612921 7.005552 3.892624 4.855450 4.168496 7 N 5.593533 5.932036 3.868749 2.773196 1.977613 8 N 5.646223 6.164798 2.860033 2.972226 2.558475 9 N 2.566861 5.627994 5.364737 4.193962 5.144249 10 N 9.353954 11.733046 12.328653 11.738351 12.701268 11 C 6.848807 6.458164 4.317224 4.052203 3.211437 12 C 6.916419 6.801468 2.896106 4.281316 3.817225 13 C 4.688251 6.135754 2.740763 2.421652 2.518816 14 C 3.348990 4.910508 2.960592 1.379148 1.911669 15 C 3.677954 3.694895 2.419539 2.480665 2.911815 16 C 3.537959 2.338481 3.598082 2.802451 3.115092 17 C 4.645236 1.341892 3.986075 4.126240 4.326286 18 C 5.578240 2.406737 3.566595 5.044503 5.285709 19 C 5.778951 3.573665 2.345466 4.841786 5.065184 20 C 5.095998 4.063946 1.349293 3.786199 4.021392 21 C 2.868054 4.865959 3.262764 2.399272 3.203498 22 C 1.743664 5.003518 4.684465 2.898244 3.849466 23 C 1.713995 5.962880 7.067592 4.494021 5.398830 24 C 2.543326 6.132983 6.678328 4.928694 5.885633 25 C 3.989335 7.157487 7.739605 6.384869 7.345250 26 C 4.701210 7.992356 9.068503 7.349976 8.294774 27 C 6.077617 9.085709 10.119880 8.684347 9.636418 28 C 6.764862 9.421909 10.018450 9.154042 10.116562 29 C 6.303063 8.735439 8.842033 8.410849 9.366019 30 C 4.986522 7.592473 7.622994 7.025040 7.979305 31 C 8.198426 10.685883 11.282768 10.584804 11.547623 32 H 7.361260 6.702789 5.274274 4.631970 3.698246 33 H 7.418199 7.313778 2.690173 4.967033 4.657761 34 H 2.936434 2.588766 4.475949 2.434721 2.754399 35 H 6.195037 2.678912 4.498645 6.013080 6.304043 36 H 3.745094 5.612073 3.074450 3.328887 4.064845 37 H 2.443465 6.553604 8.098394 5.259966 6.107174 38 H 4.422869 7.964507 9.393465 7.204399 8.114968 39 H 6.775225 9.824065 11.130220 9.478389 10.416750 40 H 7.130894 9.243612 8.997252 9.030900 9.970245 41 H 4.923903 7.213570 6.708841 6.577555 7.506566 42 H 5.270349 6.515869 2.260063 3.356429 3.554593 43 H 4.715465 6.955888 3.797530 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613573 6.142175 0.000000 10 N 15.677852 14.227930 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810722 15.411355 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901584 12.346260 14 C 4.488021 2.864525 2.437793 3.775503 11.376218 15 C 4.914451 3.691261 3.263631 3.600245 10.980277 16 C 5.553893 4.179601 4.191765 4.008168 11.117324 17 C 6.119520 5.106741 5.110171 4.809156 11.360700 18 C 6.358514 5.761487 5.465201 5.081982 11.230599 19 C 5.574315 5.236759 4.669585 5.043438 11.456437 20 C 4.685060 4.160966 3.461658 4.531466 11.495168 21 C 5.774449 4.321810 3.753370 2.410111 9.954339 22 C 7.084559 5.388693 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177807 2.308104 7.767832 24 C 9.301106 7.561717 7.250323 1.377926 6.863754 25 C 10.627512 8.973879 8.577435 2.459728 5.388565 26 C 11.808512 10.038839 9.751514 3.744386 4.831428 27 C 13.041857 11.339735 10.985189 4.881884 3.509014 28 C 13.211164 11.681261 11.179225 5.072239 2.595965 29 C 12.177706 10.791408 10.181902 4.223543 3.509220 30 C 10.850306 9.416968 8.840347 2.836814 4.832661 31 C 14.571948 13.089495 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563818 16.167706 33 H 2.153213 3.226270 2.128753 7.333267 14.507227 34 H 5.896955 4.200256 4.475867 4.094430 11.194388 35 H 7.396377 6.845249 6.545859 5.496627 10.953343 36 H 6.014776 4.867763 4.026809 2.570910 9.720140 37 H 10.053730 8.028206 8.068579 3.351863 7.735408 38 H 11.853032 9.956595 9.808063 4.102391 5.634196 39 H 13.955066 12.182295 11.894900 5.848327 3.488703 40 H 12.495269 11.265389 10.552960 4.856234 3.489182 41 H 10.070031 8.785540 8.104088 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945779 12.128579 43 H 4.146494 2.796510 2.086466 5.128400 12.452134 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622721 1.516490 0.000000 15 C 4.628699 4.122180 2.682956 1.561347 0.000000 16 C 5.024212 5.056565 3.890636 2.586331 1.481298 17 C 5.714558 5.736361 4.980064 3.819936 2.453980 18 C 6.258328 5.850917 5.294314 4.365694 2.817815 19 C 5.702975 4.905123 4.481225 3.868198 2.423775 20 C 4.781371 3.851015 3.153334 2.666162 1.471652 21 C 5.471203 4.789085 2.596784 1.469616 1.577444 22 C 6.610293 6.175268 3.881245 2.615900 2.671950 23 C 8.507053 8.406089 6.082306 4.783849 4.869795 24 C 8.797181 8.378072 6.037308 4.829519 4.722851 25 C 10.196036 9.647582 7.316284 6.184647 5.963924 26 C 11.282385 10.877387 8.511688 7.334570 7.169025 27 C 12.573998 12.067738 9.713642 8.584936 8.349696 28 C 12.880814 12.162917 9.875601 8.845534 8.506670 29 C 11.952303 11.086746 8.876181 7.929062 7.529431 30 C 10.587393 9.782282 7.545875 6.557560 6.198202 31 C 14.279605 13.501058 11.237162 10.243272 9.869060 32 H 1.080357 3.137543 4.463961 4.873685 5.390912 33 H 3.152845 1.080373 2.872350 4.071645 4.444647 34 H 5.138243 5.499739 4.171004 2.766479 2.224051 35 H 7.320242 6.898266 6.326541 5.359596 3.801153 36 H 5.938963 4.878415 2.758576 2.181299 2.210550 37 H 9.279486 9.328299 7.022081 5.721890 5.844138 38 H 11.212668 10.999956 8.625026 7.392711 7.329322 39 H 13.427760 13.012465 10.638070 9.481859 9.281487 40 H 12.381016 11.361407 9.251398 8.409324 7.941487 41 H 9.910300 8.963298 6.817212 5.928382 5.508878 42 H 4.145181 2.665528 1.087004 2.177683 2.912740 43 H 3.901898 3.166355 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064913 3.639400 2.650410 22 C 3.088595 4.139919 4.662529 4.592852 3.875154 23 C 4.715961 5.577415 6.323505 6.625967 6.135026 24 C 4.820065 5.568030 6.007097 6.186771 5.769614 25 C 6.076246 6.649484 6.900598 7.103953 6.835674 26 C 7.117873 7.662536 8.026945 8.355899 8.122761 27 C 8.330990 8.774405 9.005098 9.331552 9.188255 28 C 8.636345 8.996399 9.002699 9.223550 9.150597 29 C 7.811292 8.161122 8.023254 8.114800 8.038873 30 C 6.503699 6.954168 6.912159 6.977211 6.801470 31 C 10.003356 10.292198 10.215286 10.439638 10.434587 32 H 5.542338 6.151422 6.820998 6.422978 5.614787 33 H 5.553298 6.154434 6.026924 4.910648 3.901637 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707714 2.727291 37 H 5.540314 6.346035 7.181661 7.589430 7.141489 38 H 7.142924 7.748325 8.297422 8.704453 8.420739 39 H 9.176961 9.611935 9.914274 10.307638 10.173962 40 H 8.327630 8.601229 8.286365 8.284444 8.271963 41 H 5.986562 6.428014 6.240953 6.155312 5.961799 42 H 4.316298 5.255776 5.275263 4.260734 2.959183 43 H 4.669944 5.863857 6.283110 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726523 6.622712 5.705708 4.230514 32 H 6.296546 7.324840 9.051769 9.462697 10.891156 33 H 5.004231 6.456261 8.791102 8.601130 9.774769 34 H 2.957804 3.053300 4.256112 4.662584 6.006887 35 H 4.884523 5.290009 6.705999 6.302880 7.011531 36 H 1.085515 2.132787 4.487765 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716968 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677187 2.147297 42 H 2.751387 4.143464 6.476918 6.202069 7.348249 43 H 3.088173 4.117983 6.093897 6.143301 7.421976 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231737 13.614563 12.742846 11.368119 33 H 11.064288 12.184791 12.158888 11.007429 9.758439 34 H 6.903697 8.188292 8.664634 7.980471 6.655698 35 H 8.074149 8.937212 8.865914 7.917878 6.933938 36 H 6.279594 7.341873 7.314929 6.218890 4.926345 37 H 2.908178 4.245192 5.286796 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626662 9.738883 9.746299 8.644198 7.374251 43 H 8.543060 9.754990 9.981957 9.051323 7.732992 31 32 33 34 35 31 C 0.000000 32 H 15.026956 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061696 5.527233 6.130963 0.000000 35 H 9.992736 7.849665 7.017694 4.186072 0.000000 36 H 8.633578 6.862097 4.857737 3.968876 5.133715 37 H 6.629224 9.746043 9.767425 4.952511 7.506906 38 H 4.585856 11.765859 11.286047 6.767908 8.399124 39 H 2.674226 14.043831 13.169394 8.954192 9.822191 40 H 2.674246 13.218535 11.182851 8.615146 8.125682 41 H 4.599750 10.742138 8.866524 6.285808 6.313357 42 H 11.054009 5.194373 2.568139 4.800213 6.249702 43 H 11.343294 4.809713 3.514592 4.755531 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639111 2.235960 0.000000 39 H 8.346255 4.693899 2.458677 0.000000 40 H 6.533031 6.343162 4.959136 4.302032 0.000000 41 H 4.109021 4.797097 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871636 10.715890 8.898272 43 H 3.242775 6.967333 8.596815 10.638573 9.473003 41 42 43 41 H 0.000000 42 H 6.538662 0.000000 43 H 7.079701 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276420 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676637261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000024 0.000015 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2622 2463. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000498 -0.000000032 -0.000001022 2 9 0.000000194 0.000002095 -0.000000021 3 9 0.000000582 0.000001085 0.000001111 4 8 -0.000000325 0.000000837 -0.000000668 5 1 -0.000000215 0.000001239 -0.000001049 6 7 0.000000261 0.000002176 0.000000276 7 7 -0.000000045 0.000001618 -0.000000620 8 7 0.000000257 0.000001324 -0.000000056 9 7 -0.000000059 -0.000000699 -0.000000104 10 7 -0.000000212 -0.000003580 0.000000726 11 6 0.000000195 0.000002366 -0.000000563 12 6 0.000000315 0.000001692 0.000000211 13 6 0.000000107 0.000000571 0.000000018 14 6 0.000000028 0.000000612 -0.000000265 15 6 0.000000187 0.000000969 0.000000194 16 6 0.000000151 0.000001295 -0.000000104 17 6 0.000000421 0.000001580 0.000000146 18 6 0.000000593 0.000001788 0.000000910 19 6 0.000000706 0.000001201 0.000001304 20 6 0.000000427 0.000001067 0.000000798 21 6 -0.000000119 0.000000139 0.000000019 22 6 -0.000000029 -0.000000183 -0.000000273 23 6 -0.000000589 -0.000000777 -0.000001088 24 6 -0.000000262 -0.000001043 -0.000000399 25 6 -0.000000292 -0.000001634 -0.000000303 26 6 -0.000000503 -0.000001877 -0.000000459 27 6 -0.000000490 -0.000002591 -0.000000528 28 6 -0.000000223 -0.000002461 0.000000339 29 6 0.000000003 -0.000002305 0.000000580 30 6 -0.000000050 -0.000001595 0.000000508 31 6 -0.000000186 -0.000003115 0.000000442 32 1 0.000000082 0.000002672 -0.000000733 33 1 0.000000534 0.000001388 0.000000843 34 1 -0.000000074 0.000001272 -0.000000614 35 1 0.000000638 0.000001638 0.000001166 36 1 0.000000156 -0.000000240 0.000000439 37 1 -0.000000687 -0.000000864 -0.000001452 38 1 -0.000000704 -0.000001703 -0.000001113 39 1 -0.000000648 -0.000002630 -0.000000707 40 1 0.000000151 -0.000002444 0.000001170 41 1 0.000000087 -0.000001548 0.000000802 42 1 0.000000221 0.000000389 0.000000462 43 1 -0.000000086 0.000000307 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000047 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.55D-11 DEPred=-3.90D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.60055460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22090 0.77910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 0.00000 -0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 0.00000 0.00000 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 0.00001 -0.00001 0.00000 -0.89811 D6 1.64378 0.00000 0.00002 -0.00001 0.00000 1.64378 D7 2.86326 -0.00000 0.00002 -0.00001 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82764 -0.00000 -0.00002 0.00002 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00002 0.00002 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00002 0.00002 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00002 0.00002 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00002 0.00002 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00002 0.00002 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00001 0.00000 -0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00001 -0.00001 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00001 0.00001 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00001 0.00001 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00001 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00001 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00001 0.00001 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00001 0.00001 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00001 0.00001 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00001 -0.00000 2.92051 D38 1.61642 -0.00000 -0.00001 0.00001 -0.00000 1.61642 D39 -0.03984 -0.00000 0.00001 -0.00001 -0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45053 0.00000 0.00001 -0.00001 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 -0.00001 0.00001 0.00000 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00001 0.00001 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 -0.00002 0.00002 -0.00000 -2.86869 D48 0.28796 0.00000 -0.00002 0.00002 -0.00000 0.28796 D49 -0.27983 -0.00000 -0.00001 0.00001 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00001 0.00001 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00002 0.00002 -0.00000 2.30128 D52 -0.82526 0.00000 -0.00002 0.00002 -0.00000 -0.82526 D53 0.05978 0.00000 0.00003 -0.00003 0.00000 0.05978 D54 3.06512 0.00000 0.00002 -0.00002 0.00000 3.06512 D55 -2.48636 -0.00000 0.00002 -0.00002 0.00000 -2.48636 D56 0.51898 0.00000 0.00001 -0.00001 0.00000 0.51898 D57 1.22669 -0.00000 0.00003 -0.00003 0.00000 1.22669 D58 -2.05115 0.00000 0.00003 -0.00003 0.00000 -2.05115 D59 -0.20718 0.00000 0.00001 -0.00001 0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 -0.00001 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00001 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00001 0.00001 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00001 0.00001 -0.00000 -0.25174 D75 -0.11250 -0.00000 0.00002 -0.00002 -0.00000 -0.11251 D76 3.01611 0.00000 0.00002 -0.00003 -0.00000 3.01611 D77 1.20742 -0.00000 0.00002 -0.00002 -0.00000 1.20741 D78 -1.94715 0.00000 0.00002 -0.00002 -0.00000 -1.94716 D79 -2.72963 -0.00000 0.00001 -0.00002 -0.00000 -2.72963 D80 0.39898 0.00000 0.00002 -0.00002 -0.00000 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00001 0.00001 0.00000 -3.13710 D83 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00001 0.00001 -0.00000 -0.00083 D85 -3.11801 -0.00000 -0.00002 -0.00001 -0.00002 -3.11804 D86 0.02458 -0.00000 -0.00001 -0.00001 -0.00002 0.02455 D87 0.02617 -0.00000 -0.00001 -0.00001 -0.00002 0.02614 D88 -3.11443 0.00000 -0.00001 -0.00002 -0.00002 -3.11445 D89 -3.13901 0.00000 0.00000 -0.00001 -0.00000 -3.13902 D90 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.446040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662875 5.297837 7.303299 2 9 0 -1.115643 7.886402 3.839891 3 9 0 3.871899 9.625123 3.880109 4 8 0 3.127785 5.625975 4.908658 5 1 0 3.270908 5.387738 3.971044 6 7 0 5.252013 7.466606 0.949476 7 7 0 4.356780 6.058990 2.460661 8 7 0 4.951646 7.099765 3.082296 9 7 0 2.052690 7.546132 8.478879 10 7 0 -0.381826 9.414928 15.449784 11 6 0 4.559807 6.325045 1.182942 12 6 0 5.477016 7.928108 2.168045 13 6 0 4.940475 7.187579 4.534560 14 6 0 3.542874 6.931883 5.064721 15 6 0 2.414159 8.001715 4.925915 16 6 0 1.062405 7.494064 4.595318 17 6 0 0.109811 8.335926 4.151127 18 6 0 0.327169 9.769164 4.247183 19 6 0 1.611804 10.168331 4.193326 20 6 0 2.643334 9.340764 4.360066 21 6 0 3.073895 7.582644 6.296119 22 6 0 2.299764 6.919799 7.366343 23 6 0 1.022807 5.519419 8.877781 24 6 0 1.327078 6.766031 9.352727 25 6 0 0.954272 7.320375 10.668120 26 6 0 0.241141 6.558306 11.603447 27 6 0 -0.105418 7.092061 12.834242 28 6 0 0.262337 8.406726 13.145958 29 6 0 0.975543 9.178427 12.222364 30 6 0 1.316566 8.633881 10.993324 31 6 0 -0.094576 8.965129 14.422044 32 1 0 4.195694 5.673666 0.401726 33 1 0 5.998589 8.836140 2.433837 34 1 0 0.841138 6.442104 4.726861 35 1 0 -0.509895 10.399827 4.541559 36 1 0 3.695298 8.382438 6.686672 37 1 0 0.469831 4.725177 9.357375 38 1 0 -0.047430 5.538260 11.375009 39 1 0 -0.657077 6.498822 13.554630 40 1 0 1.257279 10.195664 12.470157 41 1 0 1.868331 9.222206 10.270104 42 1 0 5.320285 8.165739 4.818329 43 1 0 5.591564 6.411083 4.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139653 0.000000 3 F 5.943351 5.282078 0.000000 4 O 2.826295 4.925289 4.195808 0.000000 5 H 3.701050 5.049985 4.280758 0.977937 0.000000 6 N 7.612919 7.005553 3.892624 4.855449 4.168494 7 N 5.593533 5.932042 3.868753 2.773196 1.977613 8 N 5.646223 6.164799 2.860034 2.972225 2.558474 9 N 2.566861 5.627995 5.364738 4.193961 5.144249 10 N 9.353954 11.733051 12.328655 11.738351 12.701268 11 C 6.848806 6.458169 4.317227 4.052203 3.211436 12 C 6.916418 6.801467 2.896105 4.281315 3.817224 13 C 4.688252 6.135755 2.740763 2.421652 2.518816 14 C 3.348990 4.910508 2.960592 1.379148 1.911669 15 C 3.677953 3.694895 2.419539 2.480665 2.911816 16 C 3.537957 2.338481 3.598082 2.802451 3.115093 17 C 4.645233 1.341892 3.986075 4.126240 4.326289 18 C 5.578236 2.406737 3.566595 5.044503 5.285711 19 C 5.778949 3.573665 2.345466 4.841786 5.065185 20 C 5.095997 4.063946 1.349293 3.786199 4.021393 21 C 2.868054 4.865958 3.262765 2.399272 3.203498 22 C 1.743664 5.003518 4.684465 2.898244 3.849466 23 C 1.713995 5.962878 7.067592 4.494021 5.398830 24 C 2.543326 6.132982 6.678329 4.928694 5.885633 25 C 3.989335 7.157488 7.739606 6.384868 7.345250 26 C 4.701210 7.992340 9.068501 7.349976 8.294774 27 C 6.077617 9.085696 10.119879 8.684347 9.636418 28 C 6.764862 9.421912 10.018452 9.154041 10.116562 29 C 6.303063 8.735458 8.842038 8.410847 9.366018 30 C 4.986522 7.592494 7.622999 7.025039 7.979305 31 C 8.198426 10.685887 11.282770 10.584804 11.547623 32 H 7.361259 6.702797 5.274278 4.631970 3.698246 33 H 7.418198 7.313774 2.690168 4.967032 4.657760 34 H 2.936432 2.588766 4.475948 2.434721 2.754401 35 H 6.195033 2.678912 4.498645 6.013080 6.304045 36 H 3.745094 5.612073 3.074451 3.328887 4.064845 37 H 2.443465 6.553602 8.098394 5.259966 6.107174 38 H 4.422869 7.964474 9.393461 7.204400 8.114969 39 H 6.775225 9.824042 11.130217 9.478389 10.416750 40 H 7.130894 9.243643 8.997260 9.030898 9.970245 41 H 4.923903 7.213606 6.708850 6.577553 7.506565 42 H 5.270350 6.515869 2.260062 3.356429 3.554592 43 H 4.715466 6.955889 3.797530 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613574 6.142174 0.000000 10 N 15.677852 14.227931 13.666041 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190170 14.592507 13 C 3.609396 2.432173 1.454960 4.901583 12.346259 14 C 4.488021 2.864526 2.437793 3.775503 11.376217 15 C 4.914451 3.691264 3.263631 3.600246 10.980279 16 C 5.553893 4.179605 4.191766 4.008170 11.117328 17 C 6.119520 5.106746 5.110173 4.809158 11.360705 18 C 6.358516 5.761494 5.465203 5.081983 11.230603 19 C 5.574317 5.236764 4.669586 5.043439 11.456440 20 C 4.685061 4.160970 3.461659 4.531467 11.495171 21 C 5.774449 4.321811 3.753370 2.410111 9.954339 22 C 7.084558 5.388694 5.041620 1.300413 8.874605 23 C 9.194332 7.251616 7.177807 2.308104 7.767832 24 C 9.301105 7.561717 7.250323 1.377926 6.863754 25 C 10.627511 8.973880 8.577435 2.459728 5.388565 26 C 11.808511 10.038841 9.751515 3.744386 4.831427 27 C 13.041856 11.339736 10.985191 4.881884 3.509014 28 C 13.211164 11.681262 11.179225 5.072239 2.595965 29 C 12.177707 10.791408 10.181900 4.223543 3.509220 30 C 10.850307 9.416968 8.840345 2.836813 4.832661 31 C 14.571948 13.089495 12.551248 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167709 33 H 2.153213 3.226270 2.128753 7.333265 14.507225 34 H 5.896953 4.200258 4.475867 4.094432 11.194392 35 H 7.396379 6.845255 6.545861 5.496627 10.953347 36 H 6.014776 4.867765 4.026809 2.570909 9.720140 37 H 10.053729 8.028206 8.068578 3.351863 7.735408 38 H 11.853032 9.956597 9.808066 4.102392 5.634196 39 H 13.955066 12.182296 11.894902 5.848328 3.488703 40 H 12.495270 11.265389 10.552957 4.856233 3.489182 41 H 10.070032 8.785540 8.104084 2.460020 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128577 43 H 4.146494 2.796509 2.086466 5.128398 12.452130 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122179 2.682955 1.561347 0.000000 16 C 5.024214 5.056563 3.890636 2.586331 1.481298 17 C 5.714563 5.736359 4.980064 3.819936 2.453980 18 C 6.258334 5.850916 5.294314 4.365694 2.817815 19 C 5.702980 4.905123 4.481225 3.868198 2.423775 20 C 4.781375 3.851014 3.153334 2.666162 1.471652 21 C 5.471204 4.789085 2.596784 1.469616 1.577444 22 C 6.610294 6.175267 3.881245 2.615900 2.671950 23 C 8.507053 8.406088 6.082306 4.783849 4.869794 24 C 8.797181 8.378071 6.037307 4.829519 4.722851 25 C 10.196037 9.647581 7.316283 6.184647 5.963925 26 C 11.282385 10.877387 8.511691 7.334571 7.169021 27 C 12.573998 12.067738 9.713644 8.584937 8.349692 28 C 12.880815 12.162916 9.875599 8.845534 8.506672 29 C 11.952304 11.086744 8.876176 7.929060 7.529438 30 C 10.587395 9.782281 7.545869 6.557559 6.198209 31 C 14.279606 13.501057 11.237160 10.243272 9.869062 32 H 1.080357 3.137543 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071644 4.444644 34 H 5.138245 5.499737 4.171004 2.766479 2.224052 35 H 7.320248 6.898265 6.326541 5.359596 3.801152 36 H 5.938963 4.878415 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022081 5.721889 5.844138 38 H 11.212667 10.999958 8.625033 7.392713 7.329314 39 H 13.427760 13.012466 10.638075 9.481860 9.281481 40 H 12.381018 11.361405 9.251390 8.409322 7.941497 41 H 9.910303 8.963295 6.817202 5.928380 5.508891 42 H 4.145181 2.665528 1.087004 2.177683 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639399 2.650410 22 C 3.088595 4.139919 4.662528 4.592851 3.875154 23 C 4.715960 5.577413 6.323502 6.625965 6.135025 24 C 4.820065 5.568030 6.007096 6.186770 5.769614 25 C 6.076248 6.649485 6.900598 7.103953 6.835675 26 C 7.117864 7.662523 8.026931 8.355889 8.122756 27 C 8.330983 8.774395 9.005087 9.331543 9.188251 28 C 8.636348 8.996403 9.002701 9.223552 9.150599 29 C 7.811304 8.161138 8.023271 8.114813 8.038881 30 C 6.503712 6.954186 6.912177 6.977225 6.801478 31 C 10.003359 10.292202 10.215290 10.439641 10.434589 32 H 5.542343 6.151429 6.821006 6.422985 5.614792 33 H 5.553294 6.154430 6.026920 4.910644 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383880 3.707713 2.727290 37 H 5.540313 6.346034 7.181659 7.589429 7.141489 38 H 7.142907 7.748299 8.297396 8.704434 8.420729 39 H 9.176949 9.611916 9.914255 10.307624 10.173955 40 H 8.327648 8.601255 8.286393 8.284465 8.271976 41 H 5.986585 6.428046 6.240988 6.155338 5.961815 42 H 4.316297 5.255775 5.275262 4.260732 2.959182 43 H 4.669945 5.863858 6.283110 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324841 9.051769 9.462698 10.891158 33 H 5.004229 6.456260 8.791101 8.601128 9.774768 34 H 2.957804 3.053301 4.256112 4.662585 6.006889 35 H 4.884521 5.290008 6.705995 6.302878 7.011530 36 H 1.085515 2.132786 4.487765 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945986 6.153615 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677187 2.147297 42 H 2.751387 4.143464 6.476918 6.202069 7.348249 43 H 3.088173 4.117982 6.093898 6.143300 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231737 13.614564 12.742850 11.368122 33 H 11.064288 12.184791 12.158886 11.007425 9.758436 34 H 6.903690 8.188286 8.664637 7.980482 6.655710 35 H 8.074131 8.937197 8.865916 7.917898 6.933959 36 H 6.279596 7.341875 7.314928 6.218887 4.926341 37 H 2.908178 4.245192 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626666 9.738886 9.746297 8.644192 7.374245 43 H 8.543066 9.754994 9.981954 9.051313 7.732981 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061699 5.527236 6.130960 0.000000 35 H 9.992739 7.849674 7.017690 4.186072 0.000000 36 H 8.633577 6.862098 4.857736 3.968876 5.133713 37 H 6.629225 9.746043 9.767423 4.952511 7.506903 38 H 4.585856 11.765857 11.286049 6.767892 8.399092 39 H 2.674226 14.043830 13.169395 8.954181 9.822166 40 H 2.674246 13.218540 11.182846 8.615163 8.125716 41 H 4.599750 10.742144 8.866519 6.285829 6.313397 42 H 11.054008 5.194373 2.568139 4.800213 6.249700 43 H 11.343290 4.809712 3.514594 4.755531 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639116 2.235959 0.000000 39 H 8.346257 4.693899 2.458677 0.000000 40 H 6.533026 6.343163 4.959136 4.302032 0.000000 41 H 4.109015 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871644 10.715896 8.898263 43 H 3.242774 6.967333 8.596828 10.638581 9.472987 41 42 43 41 H 0.000000 42 H 6.538651 0.000000 43 H 7.079682 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675906890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3173 1142. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 -0.000000097 -0.000001030 2 9 0.000000278 0.000002119 -0.000000027 3 9 0.000000627 0.000001095 0.000001077 4 8 -0.000000300 0.000000767 -0.000000754 5 1 -0.000000228 0.000001240 -0.000001010 6 7 0.000000377 0.000002256 0.000000187 7 7 -0.000000073 0.000001742 -0.000000598 8 7 0.000000247 0.000001298 -0.000000118 9 7 -0.000000063 -0.000000675 0.000000017 10 7 -0.000000204 -0.000003543 0.000000789 11 6 0.000000126 0.000002250 -0.000000467 12 6 0.000000308 0.000001641 0.000000329 13 6 0.000000143 0.000000578 -0.000000068 14 6 0.000000046 0.000000618 -0.000000246 15 6 0.000000174 0.000000901 0.000000203 16 6 0.000000119 0.000001295 -0.000000102 17 6 0.000000293 0.000001593 0.000000162 18 6 0.000000595 0.000001753 0.000000917 19 6 0.000000703 0.000001255 0.000001268 20 6 0.000000411 0.000001123 0.000000832 21 6 -0.000000016 0.000000162 0.000000013 22 6 -0.000000124 -0.000000234 -0.000000287 23 6 -0.000000554 -0.000000732 -0.000001081 24 6 -0.000000284 -0.000001066 -0.000000460 25 6 -0.000000293 -0.000001622 -0.000000302 26 6 -0.000000481 -0.000001896 -0.000000467 27 6 -0.000000414 -0.000002402 -0.000000405 28 6 -0.000000259 -0.000002445 0.000000440 29 6 -0.000000119 -0.000002352 0.000000695 30 6 -0.000000080 -0.000001594 0.000000500 31 6 -0.000000133 -0.000003270 0.000000155 32 1 0.000000053 0.000002684 -0.000000766 33 1 0.000000548 0.000001357 0.000000829 34 1 -0.000000070 0.000001266 -0.000000606 35 1 0.000000641 0.000001623 0.000001139 36 1 0.000000177 -0.000000201 0.000000465 37 1 -0.000000681 -0.000000845 -0.000001467 38 1 -0.000000652 -0.000001724 -0.000001104 39 1 -0.000000583 -0.000002645 -0.000000710 40 1 0.000000113 -0.000002451 0.000001132 41 1 0.000000052 -0.000001528 0.000000759 42 1 0.000000228 0.000000394 0.000000482 43 1 -0.000000116 0.000000310 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000062 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= 2.05D-11 DEPred=-4.45D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.74500515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09382 0.90618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00001 0.00000 1.64378 D7 2.86326 -0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00001 -0.82765 D21 -2.98106 0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 0.00000 0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 0.00000 0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 0.00000 -0.00001 -0.00000 2.30127 D52 -0.82526 -0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00001 0.00000 0.05978 D54 3.06512 0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00001 0.00000 1.22670 D58 -2.05115 0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 0.00000 -2.55907 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 0.00000 0.00000 0.00000 0.00000 -0.11250 D76 3.01611 0.00000 0.00000 0.00000 0.00001 3.01612 D77 1.20741 0.00000 0.00000 0.00000 0.00000 1.20742 D78 -1.94716 0.00000 0.00000 0.00000 0.00001 -1.94715 D79 -2.72963 0.00000 0.00000 0.00000 0.00000 -2.72963 D80 0.39898 0.00000 0.00000 0.00000 0.00001 0.39899 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D83 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11804 0.00000 0.00002 -0.00000 0.00002 -3.11802 D86 0.02455 0.00000 0.00002 -0.00000 0.00002 0.02457 D87 0.02614 0.00000 0.00002 0.00000 0.00002 0.02616 D88 -3.11445 0.00000 0.00002 0.00000 0.00002 -3.11443 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.996400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662883 5.297833 7.303300 2 9 0 -1.115644 7.886425 3.839918 3 9 0 3.871907 9.625121 3.880109 4 8 0 3.127782 5.625974 4.908654 5 1 0 3.270903 5.387738 3.971040 6 7 0 5.252001 7.466602 0.949468 7 7 0 4.356780 6.058982 2.460656 8 7 0 4.951645 7.099758 3.082289 9 7 0 2.052699 7.546127 8.478880 10 7 0 -0.381854 9.414934 15.449770 11 6 0 4.559800 6.325038 1.182936 12 6 0 5.477006 7.928105 2.168036 13 6 0 4.940477 7.187572 4.534553 14 6 0 3.542877 6.931880 5.064719 15 6 0 2.414166 8.001716 4.925920 16 6 0 1.062408 7.494072 4.595327 17 6 0 0.109814 8.335941 4.151146 18 6 0 0.327180 9.769178 4.247209 19 6 0 1.611816 10.168338 4.193346 20 6 0 2.643344 9.340766 4.360074 21 6 0 3.073905 7.582639 6.296120 22 6 0 2.299774 6.919795 7.366345 23 6 0 1.022814 5.519416 8.877781 24 6 0 1.327085 6.766027 9.352727 25 6 0 0.954275 7.320372 10.668118 26 6 0 0.241161 6.558297 11.603452 27 6 0 -0.105406 7.092054 12.834243 28 6 0 0.262325 8.406729 13.145949 29 6 0 0.975515 9.178436 12.222349 30 6 0 1.316545 8.633888 10.993312 31 6 0 -0.094596 8.965134 14.422032 32 1 0 4.195689 5.673657 0.401721 33 1 0 5.998578 8.836138 2.433827 34 1 0 0.841137 6.442112 4.726867 35 1 0 -0.509879 10.399843 4.541594 36 1 0 3.695312 8.382429 6.686673 37 1 0 0.469835 4.725175 9.357374 38 1 0 -0.047390 5.538244 11.375023 39 1 0 -0.657052 6.498810 13.554637 40 1 0 1.257232 10.195681 12.470134 41 1 0 1.868298 9.222218 10.270087 42 1 0 5.320291 8.165730 4.818322 43 1 0 5.591566 6.411075 4.944963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139653 0.000000 3 F 5.943353 5.282077 0.000000 4 O 2.826294 4.925292 4.195807 0.000000 5 H 3.701050 5.049993 4.280758 0.977937 0.000000 6 N 7.612917 7.005558 3.892624 4.855447 4.168491 7 N 5.593534 5.932060 3.868759 2.773197 1.977613 8 N 5.646222 6.164806 2.860036 2.972225 2.558473 9 N 2.566861 5.627981 5.364739 4.193961 5.144249 10 N 9.353954 11.733007 12.328654 11.738351 12.701267 11 C 6.848806 6.458185 4.317232 4.052202 3.211434 12 C 6.916415 6.801468 2.896102 4.281313 3.817221 13 C 4.688251 6.135757 2.740764 2.421653 2.518815 14 C 3.348990 4.910510 2.960593 1.379148 1.911669 15 C 3.677954 3.694895 2.419539 2.480665 2.911817 16 C 3.537959 2.338481 3.598081 2.802452 3.115097 17 C 4.645233 1.341892 3.986074 4.126241 4.326294 18 C 5.578236 2.406737 3.566595 5.044504 5.285716 19 C 5.778948 3.573664 2.345466 4.841786 5.065188 20 C 5.095997 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865956 3.262767 2.399271 3.203498 22 C 1.743664 5.003512 4.684467 2.898243 3.849466 23 C 1.713995 5.962868 7.067593 4.494020 5.398829 24 C 2.543326 6.132967 6.678329 4.928693 5.885633 25 C 3.989334 7.157464 7.739606 6.384868 7.345250 26 C 4.701209 7.992328 9.068503 7.349975 8.294773 27 C 6.077616 9.085675 10.119880 8.684346 9.636417 28 C 6.764861 9.421875 10.018451 9.154041 10.116561 29 C 6.303063 8.735410 8.842035 8.410849 9.366019 30 C 4.986522 7.592450 7.622996 7.025040 7.979305 31 C 8.198426 10.685846 11.282769 10.584804 11.547623 32 H 7.361259 6.702819 5.274285 4.631969 3.698245 33 H 7.418195 7.313767 2.690159 4.967030 4.657757 34 H 2.936434 2.588766 4.475948 2.434723 2.754404 35 H 6.195032 2.678912 4.498645 6.013080 6.304050 36 H 3.745094 5.612070 3.074454 3.328886 4.064845 37 H 2.443465 6.553592 8.098395 5.259965 6.107174 38 H 4.422868 7.964479 9.393465 7.204398 8.114967 39 H 6.775224 9.824029 11.130219 9.478388 10.416749 40 H 7.130893 9.243584 8.997255 9.030900 9.970245 41 H 4.923903 7.213552 6.708845 6.577555 7.506566 42 H 5.270350 6.515869 2.260062 3.356429 3.554591 43 H 4.715465 6.955893 3.797530 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613578 6.142176 0.000000 10 N 15.677853 14.227935 13.666047 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411358 12 C 1.322316 2.198671 1.340903 7.190170 14.592511 13 C 3.609396 2.432173 1.454960 4.901586 12.346267 14 C 4.488020 2.864530 2.437794 3.775504 11.376219 15 C 4.914450 3.691272 3.263633 3.600243 10.980270 16 C 5.553893 4.179616 4.191769 4.008163 11.117308 17 C 6.119524 5.106762 5.110178 4.809146 11.360672 18 C 6.358522 5.761510 5.465209 5.081969 11.230565 19 C 5.574322 5.236779 4.669592 5.043428 11.456414 20 C 4.685063 4.160981 3.461662 4.531463 11.495159 21 C 5.774449 4.321815 3.753371 2.410111 9.954340 22 C 7.084557 5.388697 5.041621 1.300413 8.874605 23 C 9.194330 7.251617 7.177808 2.308104 7.767831 24 C 9.301104 7.561720 7.250325 1.377926 6.863753 25 C 10.627511 8.973883 8.577438 2.459728 5.388565 26 C 11.808510 10.038842 9.751516 3.744386 4.831427 27 C 13.041855 11.339738 10.985192 4.881884 3.509013 28 C 13.211164 11.681266 11.179229 5.072239 2.595965 29 C 12.177707 10.791413 10.181906 4.223543 3.509220 30 C 10.850307 9.416973 8.840350 2.836814 4.832661 31 C 14.571949 13.089499 12.551253 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167709 33 H 2.153213 3.226270 2.128753 7.333264 14.507229 34 H 5.896952 4.200267 4.475869 4.094427 11.194375 35 H 7.396386 6.845272 6.545867 5.496610 10.953298 36 H 6.014777 4.867768 4.026811 2.570911 9.720144 37 H 10.053727 8.028206 8.068578 3.351863 7.735406 38 H 11.853030 9.956597 9.808064 4.102391 5.634196 39 H 13.955064 12.182297 11.894902 5.848327 3.488703 40 H 12.495271 11.265395 10.552965 4.856234 3.489183 41 H 10.070033 8.785546 8.104092 2.460022 5.650614 42 H 3.932108 3.305349 2.070268 4.945781 12.128588 43 H 4.146496 2.796506 2.086466 5.128400 12.452143 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628707 4.122176 2.682955 1.561347 0.000000 16 C 5.024222 5.056561 3.890637 2.586332 1.481298 17 C 5.714576 5.736358 4.980066 3.819937 2.453980 18 C 6.258350 5.850916 5.294315 4.365695 2.817815 19 C 5.702993 4.905122 4.481225 3.868197 2.423774 20 C 4.781383 3.851011 3.153334 2.666162 1.471651 21 C 5.471206 4.789084 2.596785 1.469616 1.577444 22 C 6.610295 6.175266 3.881245 2.615900 2.671949 23 C 8.507053 8.406087 6.082307 4.783849 4.869793 24 C 8.797182 8.378070 6.037309 4.829519 4.722848 25 C 10.196037 9.647581 7.316287 6.184648 5.963920 26 C 11.282385 10.877386 8.511691 7.334571 7.169020 27 C 12.573998 12.067738 9.713646 8.584937 8.349689 28 C 12.880816 12.162918 9.875606 8.845535 8.506664 29 C 11.952306 11.086747 8.876186 7.929063 7.529427 30 C 10.587397 9.782283 7.545878 6.557561 6.198198 31 C 14.279607 13.501060 11.237168 10.243273 9.869053 32 H 1.080357 3.137543 4.463961 4.873688 5.390923 33 H 3.152845 1.080373 2.872351 4.071641 4.444637 34 H 5.138250 5.499734 4.171005 2.766480 2.224052 35 H 7.320264 6.898266 6.326541 5.359595 3.801152 36 H 5.938966 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328296 7.022083 5.721890 5.844137 38 H 11.212666 10.999955 8.625029 7.392711 7.329317 39 H 13.427760 13.012465 10.638075 9.481860 9.281480 40 H 12.381021 11.361409 9.251403 8.409325 7.941483 41 H 9.910305 8.963300 6.817215 5.928383 5.508877 42 H 4.145181 2.665528 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735533 4.064909 3.639395 2.650409 22 C 3.088593 4.139914 4.662523 4.592847 3.875152 23 C 4.715957 5.577406 6.323494 6.625959 6.135023 24 C 4.820058 5.568017 6.007083 6.186760 5.769610 25 C 6.076236 6.649467 6.900577 7.103938 6.835668 26 C 7.117860 7.662514 8.026922 8.355882 8.122754 27 C 8.330975 8.774380 9.005070 9.331532 9.188247 28 C 8.636331 8.996374 9.002670 9.223530 9.150589 29 C 7.811280 8.161100 8.023227 8.114781 8.038866 30 C 6.503690 6.954150 6.912137 6.977196 6.801464 31 C 10.003340 10.292170 10.215254 10.439615 10.434578 32 H 5.542354 6.151448 6.821028 6.423003 5.614803 33 H 5.553287 6.154423 6.026912 4.910635 3.901624 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331277 36 H 3.477799 4.391679 4.383876 3.707709 2.727290 37 H 5.540309 6.346026 7.181651 7.589422 7.141486 38 H 7.142912 7.748304 8.297400 8.704437 8.420732 39 H 9.176945 9.611908 9.914244 10.307617 10.173953 40 H 8.327619 8.601207 8.286339 8.284425 8.271956 41 H 5.986556 6.428000 6.240935 6.155299 5.961795 42 H 4.316297 5.255774 5.275260 4.260730 2.959180 43 H 4.669946 5.863860 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296551 7.324843 9.051769 9.462699 10.891158 33 H 5.004227 6.456257 8.791099 8.601127 9.774768 34 H 2.957804 3.053300 4.256109 4.662579 6.006879 35 H 4.884517 5.290000 6.705985 6.302861 7.011503 36 H 1.085515 2.132787 4.487766 3.915239 4.949055 37 H 4.931283 3.482704 1.080099 2.213590 2.947504 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143465 6.476921 6.202072 7.348254 43 H 3.088172 4.117982 6.093899 6.143303 7.421980 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231737 13.614565 12.742850 11.368123 33 H 11.064287 12.184790 12.158888 11.007429 9.758438 34 H 6.903687 8.188279 8.664623 7.980462 6.655691 35 H 8.074118 8.937175 8.865875 7.917842 6.933909 36 H 6.279596 7.341876 7.314932 6.218893 4.926347 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626668 9.738890 9.746306 8.644204 7.374256 43 H 8.543066 9.754997 9.981964 9.051329 7.732995 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061683 5.527244 6.130953 0.000000 35 H 9.992693 7.849697 7.017682 4.186072 0.000000 36 H 8.633581 6.862102 4.857735 3.968876 5.133708 37 H 6.629223 9.746041 9.767422 4.952508 7.506892 38 H 4.585856 11.765858 11.286046 6.767897 8.399095 39 H 2.674227 14.043830 13.169394 8.954178 9.822152 40 H 2.674246 13.218540 11.182852 8.615138 8.125646 41 H 4.599750 10.742145 8.866524 6.285804 6.313332 42 H 11.054018 5.194374 2.568139 4.800213 6.249698 43 H 11.343302 4.809710 3.514598 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639114 2.235959 0.000000 39 H 8.346258 4.693897 2.458677 0.000000 40 H 6.533034 6.343162 4.959136 4.302033 0.000000 41 H 4.109024 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871641 10.715898 8.898279 43 H 3.242772 6.967335 8.596820 10.638581 9.473008 41 42 43 41 H 0.000000 42 H 6.538667 0.000000 43 H 7.079703 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276423 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3678946375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000010 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2327 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2854 1776. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000444 -0.000000113 -0.000001139 2 9 0.000000271 0.000002075 -0.000000096 3 9 0.000000590 0.000001131 0.000001029 4 8 -0.000000192 0.000000716 -0.000000962 5 1 -0.000000240 0.000001165 -0.000000927 6 7 0.000000433 0.000002278 0.000000148 7 7 -0.000000059 0.000001702 -0.000000591 8 7 0.000000145 0.000001341 -0.000000054 9 7 -0.000000083 -0.000000732 -0.000000005 10 7 -0.000000173 -0.000003551 0.000000728 11 6 0.000000106 0.000002185 -0.000000405 12 6 0.000000375 0.000001613 0.000000368 13 6 0.000000087 0.000000608 -0.000000031 14 6 -0.000000047 0.000000600 -0.000000205 15 6 0.000000178 0.000000869 0.000000190 16 6 0.000000124 0.000001308 -0.000000104 17 6 0.000000274 0.000001684 0.000000279 18 6 0.000000540 0.000001548 0.000000934 19 6 0.000000615 0.000001562 0.000001087 20 6 0.000000555 0.000001054 0.000000974 21 6 0.000000109 0.000000098 0.000000072 22 6 -0.000000223 -0.000000249 -0.000000343 23 6 -0.000000484 -0.000000699 -0.000001056 24 6 -0.000000356 -0.000000986 -0.000000430 25 6 -0.000000285 -0.000001525 -0.000000185 26 6 -0.000000492 -0.000001858 -0.000000655 27 6 -0.000000451 -0.000002266 -0.000000299 28 6 -0.000000252 -0.000002619 0.000000275 29 6 -0.000000062 -0.000002313 0.000000743 30 6 -0.000000059 -0.000001823 0.000000434 31 6 -0.000000222 -0.000003196 0.000000428 32 1 0.000000022 0.000002710 -0.000000793 33 1 0.000000511 0.000001380 0.000000840 34 1 -0.000000071 0.000001313 -0.000000631 35 1 0.000000684 0.000001607 0.000001134 36 1 0.000000170 -0.000000153 0.000000487 37 1 -0.000000692 -0.000000838 -0.000001466 38 1 -0.000000669 -0.000001699 -0.000001119 39 1 -0.000000617 -0.000002609 -0.000000704 40 1 0.000000146 -0.000002478 0.000001176 41 1 0.000000102 -0.000001532 0.000000736 42 1 0.000000251 0.000000405 0.000000484 43 1 -0.000000112 0.000000285 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -4.00D-11 DEPred=-2.00D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.56418881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87506 0.12494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 0.00000 0.00000 0.00000 2.12835 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64378 D7 2.86326 0.00000 -0.00000 -0.00001 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82764 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98106 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22520 D23 2.30568 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15227 0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92466 0.00000 0.00000 0.00001 0.00001 -1.92464 D26 -0.00643 0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82526 D53 0.05978 0.00000 -0.00000 -0.00001 -0.00001 0.05978 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11250 -0.00000 -0.00000 -0.00001 -0.00001 -0.11251 D76 3.01612 -0.00000 -0.00000 -0.00001 -0.00001 3.01610 D77 1.20742 -0.00000 -0.00000 -0.00001 -0.00001 1.20741 D78 -1.94715 -0.00000 -0.00000 -0.00001 -0.00001 -1.94716 D79 -2.72963 -0.00000 -0.00000 -0.00001 -0.00001 -2.72964 D80 0.39899 -0.00000 -0.00000 -0.00001 -0.00001 0.39898 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11802 0.00000 -0.00000 0.00000 0.00000 -3.11802 D86 0.02457 -0.00000 -0.00000 0.00000 -0.00000 0.02457 D87 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D88 -3.11443 -0.00000 -0.00000 -0.00000 -0.00000 -3.11443 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000016 0.000004 NO Predicted change in Energy=-4.684668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662865 5.297840 7.303297 2 9 0 -1.115641 7.886409 3.839883 3 9 0 3.871905 9.625121 3.880113 4 8 0 3.127780 5.625975 4.908658 5 1 0 3.270901 5.387739 3.971044 6 7 0 5.252020 7.466604 0.949478 7 7 0 4.356774 6.058993 2.460661 8 7 0 4.951646 7.099762 3.082297 9 7 0 2.052689 7.546132 8.478880 10 7 0 -0.381821 9.414924 15.449789 11 6 0 4.559805 6.325047 1.182942 12 6 0 5.477023 7.928103 2.168048 13 6 0 4.940474 7.187575 4.534562 14 6 0 3.542871 6.931882 5.064722 15 6 0 2.414159 8.001717 4.925915 16 6 0 1.062405 7.494067 4.595315 17 6 0 0.109813 8.335931 4.151120 18 6 0 0.327174 9.769168 4.247174 19 6 0 1.611809 10.168333 4.193321 20 6 0 2.643338 9.340765 4.360065 21 6 0 3.073893 7.582644 6.296119 22 6 0 2.299760 6.919800 7.366343 23 6 0 1.022799 5.519422 8.877779 24 6 0 1.327075 6.766032 9.352727 25 6 0 0.954271 7.320375 10.668121 26 6 0 0.241159 6.558299 11.603456 27 6 0 -0.105399 7.092053 12.834251 28 6 0 0.262339 8.406724 13.145960 29 6 0 0.975527 9.178433 12.222359 30 6 0 1.316548 8.633888 10.993318 31 6 0 -0.094572 8.965126 14.422047 32 1 0 4.195689 5.673672 0.401725 33 1 0 5.998603 8.836131 2.433842 34 1 0 0.841135 6.442108 4.726860 35 1 0 -0.509890 10.399833 4.541546 36 1 0 3.695296 8.382436 6.686673 37 1 0 0.469820 4.725182 9.357372 38 1 0 -0.047397 5.538247 11.375025 39 1 0 -0.657043 6.498807 13.554646 40 1 0 1.257250 10.195675 12.470146 41 1 0 1.868300 9.222218 10.270092 42 1 0 5.320287 8.165733 4.818333 43 1 0 5.591560 6.411077 4.944974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139652 0.000000 3 F 5.943350 5.282079 0.000000 4 O 2.826295 4.925288 4.195807 0.000000 5 H 3.701050 5.049980 4.280757 0.977937 0.000000 6 N 7.612921 7.005553 3.892626 4.855451 4.168497 7 N 5.593533 5.932033 3.868748 2.773196 1.977614 8 N 5.646223 6.164797 2.860033 2.972226 2.558476 9 N 2.566861 5.628001 5.364737 4.193961 5.144248 10 N 9.353954 11.733063 12.328656 11.738350 12.701267 11 C 6.848807 6.458163 4.317224 4.052204 3.211438 12 C 6.916420 6.801470 2.896108 4.281317 3.817226 13 C 4.688252 6.135754 2.740762 2.421652 2.518816 14 C 3.348990 4.910508 2.960591 1.379148 1.911668 15 C 3.677952 3.694895 2.419539 2.480665 2.911814 16 C 3.537956 2.338481 3.598082 2.802450 3.115090 17 C 4.645232 1.341892 3.986075 4.126239 4.326284 18 C 5.578237 2.406737 3.566595 5.044502 5.285707 19 C 5.778949 3.573665 2.345466 4.841786 5.065182 20 C 5.095996 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865959 3.262763 2.399272 3.203497 22 C 1.743664 5.003520 4.684464 2.898244 3.849465 23 C 1.713995 5.962881 7.067591 4.494021 5.398829 24 C 2.543326 6.132989 6.678328 4.928694 5.885632 25 C 3.989335 7.157497 7.739605 6.384868 7.345250 26 C 4.701210 7.992362 9.068503 7.349974 8.294773 27 C 6.077616 9.085717 10.119880 8.684346 9.636417 28 C 6.764861 9.421923 10.018452 9.154041 10.116561 29 C 6.303063 8.735457 8.842036 8.410848 9.366018 30 C 4.986522 7.592490 7.622996 7.025039 7.979305 31 C 8.198426 10.685898 11.282771 10.584803 11.547622 32 H 7.361259 6.702788 5.274275 4.631971 3.698247 33 H 7.418201 7.313780 2.690176 4.967035 4.657762 34 H 2.936429 2.588766 4.475949 2.434721 2.754398 35 H 6.195036 2.678911 4.498645 6.013080 6.304041 36 H 3.745095 5.612074 3.074449 3.328887 4.064845 37 H 2.443465 6.553604 8.098393 5.259966 6.107174 38 H 4.422868 7.964507 9.393464 7.204397 8.114967 39 H 6.775224 9.824071 11.130220 9.478387 10.416748 40 H 7.130894 9.243634 8.997257 9.030899 9.970245 41 H 4.923903 7.213590 6.708845 6.577555 7.506566 42 H 5.270350 6.515869 2.260062 3.356429 3.554593 43 H 4.715467 6.955888 3.797528 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142174 0.000000 10 N 15.677854 14.227930 13.666041 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190172 14.592509 13 C 3.609396 2.432173 1.454960 4.901583 12.346258 14 C 4.488022 2.864525 2.437794 3.775503 11.376217 15 C 4.914453 3.691261 3.263631 3.600247 10.980281 16 C 5.553895 4.179600 4.191766 4.008173 11.117332 17 C 6.119520 5.106738 5.110171 4.809164 11.360715 18 C 6.358514 5.761485 5.465200 5.081990 11.230616 19 C 5.574315 5.236756 4.669584 5.043444 11.456450 20 C 4.685062 4.160965 3.461657 4.531469 11.495175 21 C 5.774450 4.321809 3.753370 2.410111 9.954339 22 C 7.084560 5.388693 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177808 2.308104 7.767831 24 C 9.301107 7.561716 7.250323 1.377926 6.863753 25 C 10.627513 8.973879 8.577435 2.459728 5.388565 26 C 11.808513 10.038839 9.751513 3.744386 4.831427 27 C 13.041858 11.339734 10.985189 4.881884 3.509013 28 C 13.211166 11.681261 11.179225 5.072239 2.595965 29 C 12.177708 10.791407 10.181902 4.223543 3.509220 30 C 10.850309 9.416968 8.840346 2.836814 4.832661 31 C 14.571950 13.089494 12.551248 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563819 16.167708 33 H 2.153213 3.226270 2.128752 7.333268 14.507228 34 H 5.896957 4.200255 4.475868 4.094434 11.194394 35 H 7.396377 6.845246 6.545858 5.496638 10.953365 36 H 6.014776 4.867763 4.026809 2.570909 9.720140 37 H 10.053731 8.028206 8.068579 3.351863 7.735407 38 H 11.853033 9.956594 9.808062 4.102391 5.634196 39 H 13.955067 12.182294 11.894899 5.848327 3.488703 40 H 12.495271 11.265389 10.552959 4.856234 3.489182 41 H 10.070034 8.785540 8.104088 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945777 12.128576 43 H 4.146494 2.796511 2.086466 5.128397 12.452128 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628700 4.122182 2.682956 1.561347 0.000000 16 C 5.024212 5.056567 3.890636 2.586331 1.481298 17 C 5.714557 5.736362 4.980064 3.819936 2.453980 18 C 6.258326 5.850917 5.294313 4.365694 2.817815 19 C 5.702973 4.905124 4.481225 3.868198 2.423775 20 C 4.781371 3.851016 3.153333 2.666162 1.471652 21 C 5.471203 4.789087 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881245 2.615900 2.671951 23 C 8.507053 8.406090 6.082306 4.783849 4.869794 24 C 8.797181 8.378072 6.037307 4.829519 4.722852 25 C 10.196037 9.647583 7.316283 6.184647 5.963927 26 C 11.282385 10.877387 8.511687 7.334570 7.169026 27 C 12.573998 12.067739 9.713640 8.584936 8.349697 28 C 12.880815 12.162918 9.875599 8.845534 8.506674 29 C 11.952304 11.086747 8.876178 7.929061 7.529437 30 C 10.587395 9.782283 7.545872 6.557560 6.198207 31 C 14.279606 13.501059 11.237159 10.243272 9.869064 32 H 1.080357 3.137543 4.463961 4.873685 5.390913 33 H 3.152845 1.080373 2.872350 4.071647 4.444650 34 H 5.138245 5.499741 4.171004 2.766479 2.224051 35 H 7.320239 6.898266 6.326541 5.359597 3.801153 36 H 5.938962 4.878416 2.758576 2.181299 2.210549 37 H 9.279486 9.328300 7.022082 5.721890 5.844138 38 H 11.212667 10.999957 8.625026 7.392710 7.329321 39 H 13.427760 13.012466 10.638069 9.481859 9.281488 40 H 12.381018 11.361408 9.251395 8.409324 7.941493 41 H 9.910302 8.963299 6.817209 5.928382 5.508885 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166355 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735536 4.064914 3.639400 2.650409 22 C 3.088596 4.139922 4.662532 4.592854 3.875154 23 C 4.715961 5.577416 6.323507 6.625968 6.135026 24 C 4.820068 5.568036 6.007104 6.186776 5.769616 25 C 6.076251 6.649493 6.900608 7.103960 6.835677 26 C 7.117875 7.662541 8.026952 8.355904 8.122763 27 C 8.330993 8.774413 9.005108 9.331558 9.188258 28 C 8.636352 8.996412 9.002713 9.223561 9.150603 29 C 7.811301 8.161137 8.023272 8.114814 8.038881 30 C 6.503708 6.954183 6.912176 6.977224 6.801476 31 C 10.003363 10.292211 10.215302 10.439650 10.434593 32 H 5.542338 6.151420 6.820996 6.422976 5.614786 33 H 5.553301 6.154437 6.026926 4.910651 3.901640 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391683 4.383883 3.707715 2.727290 37 H 5.540313 6.346036 7.181662 7.589431 7.141489 38 H 7.142923 7.748325 8.297424 8.704454 8.420739 39 H 9.176963 9.611940 9.914281 10.307643 10.173964 40 H 8.327642 8.601247 8.286388 8.284461 8.271972 41 H 5.986574 6.428032 6.240975 6.155328 5.961808 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863857 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462697 10.891157 33 H 5.004232 6.456263 8.791103 8.601131 9.774770 34 H 2.957804 3.053301 4.256111 4.662586 6.006890 35 H 4.884525 5.290014 6.706003 6.302890 7.011544 36 H 1.085515 2.132786 4.487765 3.915237 4.949053 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751387 4.143463 6.476918 6.202067 7.348247 43 H 3.088173 4.117982 6.093897 6.143299 7.421973 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231738 13.614564 12.742848 11.368121 33 H 11.064289 12.184792 12.158889 11.007430 9.758440 34 H 6.903698 8.188294 8.664639 7.980478 6.655705 35 H 8.074159 8.937225 8.865933 7.917902 6.933960 36 H 6.279594 7.341873 7.314929 6.218889 4.926344 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626661 9.738881 9.746296 8.644195 7.374248 43 H 8.543058 9.754987 9.981953 9.051317 7.732986 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061701 5.527234 6.130966 0.000000 35 H 9.992757 7.849662 7.017697 4.186072 0.000000 36 H 8.633577 6.862096 4.857739 3.968876 5.133718 37 H 6.629224 9.746043 9.767426 4.952510 7.506909 38 H 4.585856 11.765859 11.286048 6.767906 8.399128 39 H 2.674226 14.043831 13.169395 8.954192 9.822201 40 H 2.674246 13.218538 11.182852 8.615155 8.125711 41 H 4.599750 10.742141 8.866526 6.285818 6.313383 42 H 11.054007 5.194373 2.568139 4.800213 6.249702 43 H 11.343288 4.809713 3.514591 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639112 2.235959 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.533029 6.343162 4.959136 4.302033 0.000000 41 H 4.109020 4.797097 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871636 10.715889 8.898269 43 H 3.242774 6.967333 8.596815 10.638571 9.472995 41 42 43 41 H 0.000000 42 H 6.538658 0.000000 43 H 7.079694 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674879175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000005 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2082 373. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000504 -0.000000152 -0.000001067 2 9 0.000000317 0.000002116 -0.000000001 3 9 0.000000544 0.000001087 0.000001081 4 8 -0.000000312 0.000000782 -0.000000806 5 1 -0.000000219 0.000001197 -0.000000999 6 7 0.000000283 0.000002291 0.000000066 7 7 0.000000131 0.000001743 -0.000000575 8 7 0.000000129 0.000001232 -0.000000087 9 7 -0.000000167 -0.000000681 0.000000057 10 7 -0.000000234 -0.000003565 0.000000696 11 6 0.000000084 0.000002193 -0.000000415 12 6 0.000000318 0.000001637 0.000000483 13 6 0.000000115 0.000000581 -0.000000082 14 6 0.000000067 0.000000650 -0.000000303 15 6 0.000000281 0.000000869 0.000000274 16 6 0.000000116 0.000001293 -0.000000158 17 6 0.000000200 0.000001702 0.000000134 18 6 0.000000612 0.000001691 0.000000927 19 6 0.000000701 0.000001228 0.000001299 20 6 0.000000456 0.000001226 0.000000729 21 6 0.000000008 0.000000154 0.000000004 22 6 -0.000000108 -0.000000241 -0.000000279 23 6 -0.000000531 -0.000000678 -0.000001059 24 6 -0.000000257 -0.000001061 -0.000000468 25 6 -0.000000271 -0.000001592 -0.000000249 26 6 -0.000000479 -0.000001865 -0.000000576 27 6 -0.000000499 -0.000002531 -0.000000466 28 6 -0.000000233 -0.000002532 0.000000278 29 6 0.000000004 -0.000002263 0.000000594 30 6 -0.000000056 -0.000001737 0.000000455 31 6 -0.000000200 -0.000003096 0.000000573 32 1 0.000000070 0.000002685 -0.000000788 33 1 0.000000518 0.000001430 0.000000824 34 1 -0.000000082 0.000001216 -0.000000617 35 1 0.000000676 0.000001613 0.000001193 36 1 0.000000170 -0.000000189 0.000000482 37 1 -0.000000671 -0.000000830 -0.000001487 38 1 -0.000000672 -0.000001685 -0.000001092 39 1 -0.000000640 -0.000002623 -0.000000686 40 1 0.000000132 -0.000002445 0.000001176 41 1 0.000000086 -0.000001542 0.000000784 42 1 0.000000230 0.000000387 0.000000476 43 1 -0.000000113 0.000000306 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000049 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= 1.36D-12 DEPred=-4.68D-12 R=-2.91D-01 Trust test=-2.91D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.41514634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59443 0.40557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D5 -0.89811 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00001 -0.00001 -0.00002 2.30568 D24 0.15228 -0.00000 -0.00001 -0.00001 -0.00002 0.15227 D25 -1.92464 -0.00000 -0.00001 -0.00001 -0.00001 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20837 -0.00000 -0.00000 -0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 -0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03984 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28796 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00001 -0.00001 2.30127 D52 -0.82526 -0.00000 -0.00000 -0.00001 -0.00001 -0.82527 D53 0.05978 0.00000 0.00000 0.00001 0.00001 0.05979 D54 3.06512 0.00000 0.00000 0.00001 0.00001 3.06513 D55 -2.48636 -0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 0.00000 0.00001 0.00002 1.22671 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05114 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20717 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 0.00000 0.00000 0.00001 0.00001 -0.11250 D76 3.01610 0.00000 0.00000 0.00001 0.00001 3.01612 D77 1.20741 0.00000 0.00000 0.00001 0.00001 1.20742 D78 -1.94716 0.00000 0.00000 0.00001 0.00001 -1.94715 D79 -2.72964 -0.00000 0.00000 0.00001 0.00001 -2.72963 D80 0.39898 0.00000 0.00000 0.00001 0.00001 0.39899 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D83 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11802 -0.00000 -0.00000 -0.00001 -0.00001 -3.11802 D86 0.02457 -0.00000 0.00000 -0.00001 -0.00001 0.02457 D87 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D88 -3.11443 0.00000 0.00000 -0.00000 -0.00000 -3.11443 D89 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.735945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662891 5.297831 7.303301 2 9 0 -1.115647 7.886429 3.839935 3 9 0 3.871903 9.625121 3.880101 4 8 0 3.127785 5.625974 4.908652 5 1 0 3.270906 5.387737 3.971038 6 7 0 5.251998 7.466599 0.949464 7 7 0 4.356783 6.058978 2.460655 8 7 0 4.951645 7.099757 3.082285 9 7 0 2.052702 7.546127 8.478879 10 7 0 -0.381864 9.414937 15.449764 11 6 0 4.559802 6.325033 1.182934 12 6 0 5.477003 7.928104 2.168031 13 6 0 4.940479 7.187573 4.534550 14 6 0 3.542879 6.931880 5.064717 15 6 0 2.414168 8.001716 4.925921 16 6 0 1.062408 7.494073 4.595332 17 6 0 0.109812 8.335944 4.151159 18 6 0 0.327179 9.769180 4.247225 19 6 0 1.611815 10.168339 4.193356 20 6 0 2.643344 9.340767 4.360075 21 6 0 3.073909 7.582639 6.296120 22 6 0 2.299778 6.919794 7.366345 23 6 0 1.022820 5.519414 8.877781 24 6 0 1.327088 6.766026 9.352726 25 6 0 0.954276 7.320372 10.668116 26 6 0 0.241156 6.558299 11.603447 27 6 0 -0.105414 7.092057 12.834238 28 6 0 0.262320 8.406730 13.145945 29 6 0 0.975515 9.178436 12.222347 30 6 0 1.316549 8.633887 10.993312 31 6 0 -0.094604 8.965136 14.422027 32 1 0 4.195691 5.673649 0.401721 33 1 0 5.998571 8.836140 2.433819 34 1 0 0.841138 6.442113 4.726870 35 1 0 -0.509878 10.399845 4.541616 36 1 0 3.695316 8.382428 6.686673 37 1 0 0.469843 4.725172 9.357374 38 1 0 -0.047398 5.538246 11.375017 39 1 0 -0.657064 6.498813 13.554629 40 1 0 1.257235 10.195679 12.470134 41 1 0 1.868305 9.222215 10.270089 42 1 0 5.320291 8.165733 4.818317 43 1 0 5.591568 6.411078 4.944961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139652 0.000000 3 F 5.943355 5.282076 0.000000 4 O 2.826293 4.925295 4.195808 0.000000 5 H 3.701050 5.050000 4.280757 0.977937 0.000000 6 N 7.612916 7.005568 3.892623 4.855446 4.168489 7 N 5.593533 5.932073 3.868761 2.773197 1.977612 8 N 5.646221 6.164813 2.860037 2.972224 2.558472 9 N 2.566861 5.627970 5.364744 4.193961 5.144249 10 N 9.353954 11.732983 12.328658 11.738352 12.701268 11 C 6.848805 6.458199 4.317232 4.052201 3.211433 12 C 6.916414 6.801473 2.896100 4.281312 3.817219 13 C 4.688250 6.135760 2.740765 2.421653 2.518815 14 C 3.348989 4.910511 2.960594 1.379148 1.911669 15 C 3.677955 3.694895 2.419540 2.480665 2.911818 16 C 3.537959 2.338481 3.598080 2.802453 3.115102 17 C 4.645232 1.341892 3.986073 4.126244 4.326301 18 C 5.578234 2.406737 3.566595 5.044505 5.285721 19 C 5.778947 3.573664 2.345466 4.841786 5.065191 20 C 5.095998 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865954 3.262771 2.399271 3.203499 22 C 1.743664 5.003507 4.684471 2.898243 3.849466 23 C 1.713995 5.962860 7.067596 4.494020 5.398829 24 C 2.543326 6.132954 6.678333 4.928693 5.885633 25 C 3.989334 7.157447 7.739610 6.384868 7.345250 26 C 4.701209 7.992307 9.068506 7.349975 8.294774 27 C 6.077616 9.085652 10.119883 8.684347 9.636418 28 C 6.764861 9.421854 10.018455 9.154042 10.116562 29 C 6.303063 8.735392 8.842040 8.410849 9.366019 30 C 4.986522 7.592435 7.623001 7.025040 7.979306 31 C 8.198425 10.685822 11.282773 10.584804 11.547623 32 H 7.361258 6.702838 5.274286 4.631968 3.698243 33 H 7.418194 7.313769 2.690155 4.967029 4.657755 34 H 2.936436 2.588767 4.475946 2.434724 2.754408 35 H 6.195028 2.678912 4.498645 6.013081 6.304055 36 H 3.745094 5.612067 3.074461 3.328887 4.064845 37 H 2.443465 6.553584 8.098397 5.259965 6.107173 38 H 4.422868 7.964457 9.393467 7.204398 8.114967 39 H 6.775224 9.824004 11.130222 9.478388 10.416749 40 H 7.130893 9.243567 8.997260 9.030900 9.970246 41 H 4.923903 7.213541 6.708851 6.577556 7.506567 42 H 5.270350 6.515868 2.260064 3.356429 3.554591 43 H 4.715464 6.955896 3.797531 2.586104 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613579 6.142177 0.000000 10 N 15.677854 14.227936 13.666049 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592512 13 C 3.609396 2.432173 1.454960 4.901587 12.346270 14 C 4.488020 2.864531 2.437794 3.775504 11.376220 15 C 4.914452 3.691276 3.263634 3.600241 10.980267 16 C 5.553897 4.179624 4.191773 4.008158 11.117298 17 C 6.119533 5.106774 5.110185 4.809136 11.360653 18 C 6.358533 5.761523 5.465216 5.081958 11.230544 19 C 5.574331 5.236789 4.669597 5.043421 11.456400 20 C 4.685067 4.160987 3.461665 4.531461 11.495154 21 C 5.774450 4.321816 3.753371 2.410111 9.954340 22 C 7.084558 5.388697 5.041621 1.300413 8.874605 23 C 9.194329 7.251617 7.177807 2.308104 7.767831 24 C 9.301104 7.561720 7.250325 1.377926 6.863753 25 C 10.627511 8.973883 8.577439 2.459728 5.388565 26 C 11.808510 10.038842 9.751517 3.744386 4.831427 27 C 13.041856 11.339739 10.985194 4.881884 3.509013 28 C 13.211165 11.681267 11.179230 5.072239 2.595965 29 C 12.177709 10.791414 10.181908 4.223543 3.509220 30 C 10.850309 9.416974 8.840351 2.836814 4.832661 31 C 14.571950 13.089500 12.551255 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167710 33 H 2.153213 3.226270 2.128753 7.333264 14.507231 34 H 5.896953 4.200272 4.475871 4.094424 11.194367 35 H 7.396398 6.845285 6.545873 5.496595 10.953269 36 H 6.014779 4.867770 4.026812 2.570912 9.720146 37 H 10.053725 8.028205 8.068578 3.351863 7.735406 38 H 11.853029 9.956597 9.808065 4.102391 5.634196 39 H 13.955064 12.182298 11.894904 5.848327 3.488703 40 H 12.495273 11.265397 10.552966 4.856234 3.489183 41 H 10.070035 8.785547 8.104093 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945783 12.128592 43 H 4.146496 2.796505 2.086466 5.128401 12.452146 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058403 3.622718 1.516490 0.000000 15 C 4.628710 4.122176 2.682955 1.561346 0.000000 16 C 5.024229 5.056562 3.890638 2.586333 1.481298 17 C 5.714589 5.736363 4.980068 3.819938 2.453980 18 C 6.258364 5.850922 5.294316 4.365695 2.817814 19 C 5.703005 4.905127 4.481225 3.868197 2.423773 20 C 4.781390 3.851013 3.153334 2.666162 1.471652 21 C 5.471208 4.789084 2.596784 1.469617 1.577444 22 C 6.610296 6.175266 3.881245 2.615900 2.671949 23 C 8.507052 8.406086 6.082307 4.783849 4.869792 24 C 8.797182 8.378071 6.037310 4.829520 4.722847 25 C 10.196038 9.647582 7.316289 6.184648 5.963918 26 C 11.282385 10.877387 8.511694 7.334571 7.169017 27 C 12.573998 12.067739 9.713649 8.584938 8.349686 28 C 12.880817 12.162919 9.875608 8.845536 8.506662 29 C 11.952308 11.086749 8.876187 7.929063 7.529425 30 C 10.587398 9.782284 7.545879 6.557561 6.198197 31 C 14.279608 13.501061 11.237170 10.243274 9.869050 32 H 1.080357 3.137543 4.463961 4.873688 5.390928 33 H 3.152845 1.080373 2.872351 4.071640 4.444634 34 H 5.138253 5.499734 4.171006 2.766480 2.224052 35 H 7.320279 6.898271 6.326541 5.359594 3.801152 36 H 5.938969 4.878416 2.758576 2.181300 2.210550 37 H 9.279482 9.328295 7.022083 5.721890 5.844136 38 H 11.212666 10.999955 8.625032 7.392712 7.329313 39 H 13.427760 13.012466 10.638078 9.481861 9.281476 40 H 12.381023 11.361411 9.251404 8.409325 7.941481 41 H 9.910308 8.963301 6.817215 5.928383 5.508876 42 H 4.145181 2.665528 1.087004 2.177682 2.912736 43 H 3.901896 3.166360 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635651 3.735531 4.064906 3.639393 2.650409 22 C 3.088591 4.139909 4.662517 4.592843 3.875152 23 C 4.715953 5.577399 6.323487 6.625954 6.135023 24 C 4.820053 5.568007 6.007071 6.186753 5.769608 25 C 6.076229 6.649453 6.900562 7.103928 6.835665 26 C 7.117851 7.662498 8.026903 8.355870 8.122750 27 C 8.330966 8.774362 9.005050 9.331519 9.188242 28 C 8.636322 8.996357 9.002650 9.223517 9.150585 29 C 7.811273 8.161085 8.023210 8.114770 8.038863 30 C 6.503684 6.954138 6.912122 6.977186 6.801462 31 C 10.003331 10.292152 10.215233 10.439602 10.434574 32 H 5.542363 6.151464 6.821045 6.423017 5.614811 33 H 5.553286 6.154423 6.026913 4.910636 3.901622 34 H 1.082997 2.110184 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477799 4.391677 4.383872 3.707706 2.727291 37 H 5.540306 6.346020 7.181644 7.589418 7.141486 38 H 7.142902 7.748287 8.297381 8.704425 8.420728 39 H 9.176935 9.611888 9.914223 10.307603 10.173948 40 H 8.327613 8.601193 8.286323 8.284415 8.271954 41 H 5.986552 6.427991 6.240924 6.155292 5.961795 42 H 4.316296 5.255774 5.275259 4.260728 2.959178 43 H 4.669948 5.863862 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778794 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296552 7.324844 9.051767 9.462699 10.891158 33 H 5.004226 6.456257 8.791098 8.601127 9.774769 34 H 2.957805 3.053299 4.256107 4.662576 6.006874 35 H 4.884512 5.289992 6.705975 6.302846 7.011483 36 H 1.085515 2.132787 4.487766 3.915240 4.949056 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143466 6.476921 6.202074 7.348256 43 H 3.088170 4.117982 6.093899 6.143304 7.421981 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231737 13.614565 12.742852 11.368125 33 H 11.064288 12.184792 12.158890 11.007431 9.758440 34 H 6.903680 8.188272 8.664616 7.980457 6.655687 35 H 8.074094 8.937149 8.865849 7.917819 6.933889 36 H 6.279598 7.341877 7.314934 6.218894 4.926348 37 H 2.908177 4.245191 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626671 9.738893 9.746309 8.644207 7.374258 43 H 8.543069 9.755000 9.981967 9.051330 7.732996 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448440 4.169070 0.000000 34 H 10.061676 5.527249 6.130951 0.000000 35 H 9.992665 7.849716 7.017684 4.186073 0.000000 36 H 8.633583 6.862104 4.857736 3.968877 5.133702 37 H 6.629223 9.746039 9.767421 4.952506 7.506883 38 H 4.585856 11.765856 11.286047 6.767889 8.399071 39 H 2.674226 14.043829 13.169396 8.954170 9.822124 40 H 2.674246 13.218543 11.182854 8.615134 8.125624 41 H 4.599749 10.742147 8.866525 6.285802 6.313316 42 H 11.054021 5.194374 2.568139 4.800212 6.249695 43 H 11.343305 4.809709 3.514599 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639115 2.235958 0.000000 39 H 8.346259 4.693897 2.458677 0.000000 40 H 6.533035 6.343162 4.959136 4.302033 0.000000 41 H 4.109024 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481133 8.871645 10.715902 8.898281 43 H 3.242770 6.967334 8.596825 10.638585 9.473008 41 42 43 41 H 0.000000 42 H 6.538668 0.000000 43 H 7.079701 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276425 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3679881827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000010 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2467 1735. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000427 0.000000001 -0.000001161 2 9 0.000000170 0.000002010 -0.000000150 3 9 0.000000575 0.000001146 0.000001131 4 8 -0.000000186 0.000000758 -0.000000909 5 1 -0.000000232 0.000001173 -0.000000955 6 7 0.000000449 0.000002138 0.000000217 7 7 -0.000000229 0.000001691 -0.000000610 8 7 0.000000173 0.000001334 0.000000016 9 7 -0.000000012 -0.000000772 -0.000000151 10 7 -0.000000122 -0.000003579 0.000000734 11 6 0.000000165 0.000002371 -0.000000508 12 6 0.000000441 0.000001584 0.000000230 13 6 0.000000022 0.000000622 0.000000056 14 6 -0.000000064 0.000000583 -0.000000138 15 6 0.000000072 0.000001007 0.000000186 16 6 0.000000171 0.000001307 -0.000000026 17 6 0.000000461 0.000001697 0.000000294 18 6 0.000000553 0.000001518 0.000000850 19 6 0.000000687 0.000001483 0.000001092 20 6 0.000000489 0.000000990 0.000000939 21 6 0.000000055 0.000000087 0.000000115 22 6 -0.000000172 -0.000000233 -0.000000353 23 6 -0.000000524 -0.000000771 -0.000001066 24 6 -0.000000346 -0.000000960 -0.000000401 25 6 -0.000000311 -0.000001510 -0.000000172 26 6 -0.000000525 -0.000001871 -0.000000610 27 6 -0.000000420 -0.000002242 -0.000000302 28 6 -0.000000230 -0.000002638 0.000000288 29 6 -0.000000079 -0.000002338 0.000000767 30 6 -0.000000077 -0.000001770 0.000000436 31 6 -0.000000246 -0.000003170 0.000000401 32 1 0.000000034 0.000002721 -0.000000758 33 1 0.000000539 0.000001365 0.000000845 34 1 -0.000000081 0.000001349 -0.000000624 35 1 0.000000659 0.000001650 0.000001107 36 1 0.000000138 -0.000000197 0.000000455 37 1 -0.000000720 -0.000000855 -0.000001439 38 1 -0.000000662 -0.000001711 -0.000001126 39 1 -0.000000596 -0.000002620 -0.000000700 40 1 0.000000148 -0.000002483 0.000001172 41 1 0.000000092 -0.000001528 0.000000723 42 1 0.000000247 0.000000402 0.000000462 43 1 -0.000000079 0.000000261 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000087 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 3.00D-11 DEPred=-1.74D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.04961222D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.16163 0.48460 0.35377 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00001 0.00000 -0.00000 1.64378 D7 2.86327 0.00000 -0.00001 0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00000 0.00001 -2.98107 D22 1.22519 0.00000 0.00001 -0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48578 -0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 0.00000 0.00001 -2.86869 D48 0.28796 0.00000 0.00001 0.00000 0.00001 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00001 0.00000 0.00001 2.30128 D52 -0.82527 0.00000 0.00001 0.00000 0.00001 -0.82526 D53 0.05979 -0.00000 -0.00001 -0.00000 -0.00001 0.05978 D54 3.06513 -0.00000 -0.00001 -0.00000 -0.00001 3.06512 D55 -2.48635 0.00000 -0.00001 0.00000 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22671 -0.00000 -0.00001 0.00000 -0.00001 1.22670 D58 -2.05114 -0.00000 -0.00001 -0.00000 -0.00001 -2.05115 D59 -0.20717 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11250 -0.00000 -0.00001 -0.00000 -0.00001 -0.11251 D76 3.01612 -0.00000 -0.00001 -0.00000 -0.00001 3.01611 D77 1.20742 -0.00000 -0.00001 -0.00000 -0.00001 1.20741 D78 -1.94715 -0.00000 -0.00001 -0.00000 -0.00001 -1.94715 D79 -2.72963 0.00000 -0.00001 -0.00000 -0.00001 -2.72963 D80 0.39899 -0.00000 -0.00001 -0.00000 -0.00001 0.39898 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11802 0.00000 0.00001 0.00000 0.00001 -3.11802 D86 0.02457 0.00000 0.00000 0.00000 0.00000 0.02457 D87 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D88 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11443 D89 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 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=-2.734738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662874 5.297837 7.303298 2 9 0 -1.115643 7.886418 3.839902 3 9 0 3.871905 9.625121 3.880109 4 8 0 3.127782 5.625975 4.908656 5 1 0 3.270903 5.387738 3.971042 6 7 0 5.252009 7.466602 0.949473 7 7 0 4.356779 6.058986 2.460659 8 7 0 4.951646 7.099760 3.082293 9 7 0 2.052694 7.546130 8.478880 10 7 0 -0.381838 9.414929 15.449779 11 6 0 4.559804 6.325041 1.182939 12 6 0 5.477014 7.928104 2.168041 13 6 0 4.940476 7.187574 4.534557 14 6 0 3.542874 6.931881 5.064720 15 6 0 2.414163 8.001717 4.925917 16 6 0 1.062406 7.494070 4.595322 17 6 0 0.109813 8.335936 4.151135 18 6 0 0.327177 9.769174 4.247193 19 6 0 1.611812 10.168336 4.193335 20 6 0 2.643341 9.340766 4.360070 21 6 0 3.073899 7.582642 6.296120 22 6 0 2.299767 6.919798 7.366344 23 6 0 1.022807 5.519419 8.877780 24 6 0 1.327080 6.766030 9.352727 25 6 0 0.954273 7.320373 10.668119 26 6 0 0.241159 6.558298 11.603453 27 6 0 -0.105404 7.092054 12.834247 28 6 0 0.262331 8.406726 13.145954 29 6 0 0.975521 9.178434 12.222354 30 6 0 1.316548 8.633887 10.993315 31 6 0 -0.094585 8.965130 14.422040 32 1 0 4.195691 5.673661 0.401724 33 1 0 5.998588 8.836135 2.433833 34 1 0 0.841136 6.442110 4.726864 35 1 0 -0.509885 10.399838 4.541572 36 1 0 3.695304 8.382433 6.686673 37 1 0 0.469827 4.725178 9.357372 38 1 0 -0.047395 5.538246 11.375023 39 1 0 -0.657050 6.498809 13.554640 40 1 0 1.257242 10.195677 12.470141 41 1 0 1.868301 9.222218 10.270090 42 1 0 5.320289 8.165733 4.818326 43 1 0 5.591564 6.411077 4.944969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139651 0.000000 3 F 5.943352 5.282078 0.000000 4 O 2.826294 4.925291 4.195807 0.000000 5 H 3.701050 5.049988 4.280758 0.977937 0.000000 6 N 7.612919 7.005557 3.892625 4.855449 4.168493 7 N 5.593533 5.932050 3.868755 2.773197 1.977613 8 N 5.646222 6.164803 2.860035 2.972225 2.558474 9 N 2.566861 5.627990 5.364739 4.193961 5.144248 10 N 9.353954 11.733032 12.328656 11.738351 12.701267 11 C 6.848806 6.458176 4.317229 4.052202 3.211435 12 C 6.916417 6.801469 2.896104 4.281315 3.817223 13 C 4.688252 6.135756 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677953 3.694895 2.419539 2.480665 2.911816 16 C 3.537957 2.338481 3.598082 2.802451 3.115095 17 C 4.645232 1.341892 3.986074 4.126241 4.326291 18 C 5.578236 2.406737 3.566595 5.044503 5.285713 19 C 5.778948 3.573664 2.345466 4.841786 5.065186 20 C 5.095996 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003516 4.684466 2.898243 3.849466 23 C 1.713995 5.962873 7.067592 4.494020 5.398829 24 C 2.543326 6.132976 6.678329 4.928693 5.885632 25 C 3.989335 7.157479 7.739607 6.384868 7.345250 26 C 4.701210 7.992342 9.068504 7.349975 8.294773 27 C 6.077616 9.085694 10.119881 8.684346 9.636417 28 C 6.764861 9.421897 10.018453 9.154041 10.116561 29 C 6.303063 8.735432 8.842037 8.410848 9.366019 30 C 4.986522 7.592469 7.622998 7.025040 7.979305 31 C 8.198426 10.685870 11.282771 10.584804 11.547623 32 H 7.361259 6.702807 5.274281 4.631969 3.698245 33 H 7.418198 7.313773 2.690166 4.967032 4.657759 34 H 2.936431 2.588766 4.475948 2.434722 2.754402 35 H 6.195033 2.678911 4.498645 6.013081 6.304047 36 H 3.745094 5.612072 3.074453 3.328887 4.064845 37 H 2.443465 6.553596 8.098394 5.259965 6.107173 38 H 4.422868 7.964490 9.393465 7.204397 8.114967 39 H 6.775224 9.824047 11.130221 9.478388 10.416748 40 H 7.130893 9.243608 8.997257 9.030900 9.970245 41 H 4.923903 7.213570 6.708846 6.577555 7.506566 42 H 5.270350 6.515869 2.260062 3.356429 3.554592 43 H 4.715466 6.955891 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142176 0.000000 10 N 15.677854 14.227933 13.666044 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592510 13 C 3.609396 2.432173 1.454960 4.901584 12.346263 14 C 4.488021 2.864528 2.437794 3.775504 11.376218 15 C 4.914452 3.691268 3.263633 3.600245 10.980276 16 C 5.553895 4.179610 4.191768 4.008168 11.117319 17 C 6.119523 5.106753 5.110176 4.809154 11.360691 18 C 6.358520 5.761501 5.465206 5.081979 11.230588 19 C 5.574320 5.236770 4.669589 5.043436 11.456431 20 C 4.685063 4.160975 3.461660 4.531466 11.495167 21 C 5.774449 4.321813 3.753371 2.410111 9.954339 22 C 7.084558 5.388695 5.041621 1.300413 8.874605 23 C 9.194331 7.251616 7.177808 2.308104 7.767831 24 C 9.301105 7.561718 7.250324 1.377926 6.863753 25 C 10.627512 8.973881 8.577436 2.459728 5.388565 26 C 11.808511 10.038840 9.751515 3.744386 4.831427 27 C 13.041856 11.339736 10.985191 4.881884 3.509013 28 C 13.211165 11.681263 11.179227 5.072239 2.595965 29 C 12.177708 10.791411 10.181904 4.223543 3.509220 30 C 10.850308 9.416971 8.840348 2.836814 4.832661 31 C 14.571950 13.089497 12.551251 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167709 33 H 2.153213 3.226270 2.128753 7.333266 14.507229 34 H 5.896954 4.200263 4.475869 4.094430 11.194384 35 H 7.396383 6.845262 6.545864 5.496622 10.953329 36 H 6.014777 4.867766 4.026810 2.570910 9.720142 37 H 10.053728 8.028205 8.068578 3.351863 7.735407 38 H 11.853031 9.956595 9.808063 4.102391 5.634196 39 H 13.955065 12.182296 11.894901 5.848327 3.488703 40 H 12.495272 11.265392 10.552962 4.856234 3.489182 41 H 10.070034 8.785543 8.104090 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945779 12.128583 43 H 4.146495 2.796508 2.086466 5.128398 12.452136 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024218 5.056563 3.890637 2.586332 1.481298 17 C 5.714569 5.736360 4.980065 3.819937 2.453980 18 C 6.258341 5.850917 5.294314 4.365695 2.817815 19 C 5.702986 4.905123 4.481225 3.868197 2.423774 20 C 4.781379 3.851014 3.153333 2.666162 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881245 2.615900 2.671950 23 C 8.507053 8.406088 6.082307 4.783849 4.869793 24 C 8.797182 8.378071 6.037308 4.829519 4.722850 25 C 10.196037 9.647582 7.316285 6.184647 5.963924 26 C 11.282385 10.877387 8.511689 7.334570 7.169023 27 C 12.573998 12.067738 9.713644 8.584936 8.349693 28 C 12.880816 12.162918 9.875603 8.845534 8.506669 29 C 11.952306 11.086747 8.876182 7.929062 7.529432 30 C 10.587396 9.782283 7.545875 6.557560 6.198203 31 C 14.279607 13.501060 11.237164 10.243273 9.869058 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872351 4.071643 4.444642 34 H 5.138248 5.499737 4.171005 2.766480 2.224052 35 H 7.320255 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022082 5.721890 5.844137 38 H 11.212667 10.999956 8.625028 7.392711 7.329319 39 H 13.427760 13.012465 10.638072 9.481859 9.281483 40 H 12.381020 11.361409 9.251399 8.409324 7.941488 41 H 9.910305 8.963300 6.817212 5.928382 5.508881 42 H 4.145181 2.665529 1.087004 2.177683 2.912739 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064911 3.639398 2.650409 22 C 3.088594 4.139917 4.662527 4.592850 3.875153 23 C 4.715958 5.577410 6.323499 6.625963 6.135024 24 C 4.820062 5.568025 6.007092 6.186767 5.769613 25 C 6.076243 6.649478 6.900591 7.103948 6.835673 26 C 7.117867 7.662526 8.026935 8.355891 8.122759 27 C 8.330983 8.774394 9.005087 9.331543 9.188252 28 C 8.636341 8.996391 9.002690 9.223544 9.150596 29 C 7.811290 8.161117 8.023248 8.114797 8.038874 30 C 6.503698 6.954165 6.912155 6.977209 6.801471 31 C 10.003351 10.292189 10.215276 10.439631 10.434586 32 H 5.542348 6.151438 6.821016 6.422993 5.614797 33 H 5.553293 6.154428 6.026918 4.910642 3.901631 34 H 1.082997 2.110183 3.400528 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391681 4.383879 3.707711 2.727290 37 H 5.540310 6.346030 7.181655 7.589426 7.141487 38 H 7.142916 7.748312 8.297409 8.704444 8.420735 39 H 9.176953 9.611921 9.914260 10.307628 10.173958 40 H 8.327630 8.601226 8.286362 8.284443 8.271965 41 H 5.986565 6.428016 6.240955 6.155314 5.961802 42 H 4.316297 5.255775 5.275261 4.260731 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130345 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296549 7.324842 9.051768 9.462698 10.891158 33 H 5.004229 6.456260 8.791101 8.601129 9.774769 34 H 2.957804 3.053300 4.256109 4.662582 6.006884 35 H 4.884520 5.290006 6.705992 6.302874 7.011522 36 H 1.085515 2.132787 4.487766 3.915238 4.949054 37 H 4.931283 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202070 7.348251 43 H 3.088172 4.117982 6.093898 6.143300 7.421976 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231737 13.614565 12.742850 11.368123 33 H 11.064288 12.184791 12.158889 11.007430 9.758439 34 H 6.903691 8.188286 8.664630 7.980470 6.655698 35 H 8.074135 8.937197 8.865901 7.917870 6.933933 36 H 6.279595 7.341875 7.314931 6.218891 4.926346 37 H 2.908177 4.245191 5.286795 5.319336 4.321024 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083337 42 H 8.626665 9.738886 9.746302 8.644200 7.374252 43 H 8.543062 9.754992 9.981958 9.051323 7.732990 31 32 33 34 35 31 C 0.000000 32 H 15.026958 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061691 5.527240 6.130958 0.000000 35 H 9.992722 7.849684 7.017688 4.186072 0.000000 36 H 8.633579 6.862100 4.857737 3.968876 5.133712 37 H 6.629224 9.746041 9.767423 4.952508 7.506899 38 H 4.585856 11.765857 11.286047 6.767900 8.399108 39 H 2.674226 14.043830 13.169395 8.954184 9.822173 40 H 2.674246 13.218540 11.182852 8.615146 8.125677 41 H 4.599750 10.742144 8.866525 6.285811 6.313357 42 H 11.054013 5.194374 2.568139 4.800213 6.249700 43 H 11.343295 4.809711 3.514595 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639113 2.235959 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.533032 6.343162 4.959136 4.302033 0.000000 41 H 4.109022 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871639 10.715894 8.898274 43 H 3.242773 6.967334 8.596818 10.638576 9.473001 41 42 43 41 H 0.000000 42 H 6.538663 0.000000 43 H 7.079697 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276421 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676867690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3302 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3395 2661. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000445 -0.000000117 -0.000001109 2 9 0.000000250 0.000002088 -0.000000042 3 9 0.000000584 0.000001109 0.000001029 4 8 -0.000000249 0.000000754 -0.000000871 5 1 -0.000000230 0.000001187 -0.000000969 6 7 0.000000334 0.000002281 0.000000147 7 7 0.000000038 0.000001659 -0.000000589 8 7 0.000000151 0.000001303 -0.000000077 9 7 -0.000000137 -0.000000724 -0.000000028 10 7 -0.000000220 -0.000003561 0.000000686 11 6 0.000000114 0.000002236 -0.000000434 12 6 0.000000348 0.000001638 0.000000376 13 6 0.000000092 0.000000592 -0.000000023 14 6 -0.000000020 0.000000622 -0.000000247 15 6 0.000000209 0.000000845 0.000000210 16 6 0.000000121 0.000001310 -0.000000157 17 6 0.000000317 0.000001657 0.000000232 18 6 0.000000584 0.000001636 0.000000946 19 6 0.000000653 0.000001389 0.000001205 20 6 0.000000473 0.000001142 0.000000851 21 6 0.000000035 0.000000130 0.000000060 22 6 -0.000000150 -0.000000234 -0.000000291 23 6 -0.000000505 -0.000000707 -0.000001046 24 6 -0.000000302 -0.000000991 -0.000000449 25 6 -0.000000280 -0.000001558 -0.000000205 26 6 -0.000000480 -0.000001854 -0.000000620 27 6 -0.000000488 -0.000002410 -0.000000396 28 6 -0.000000243 -0.000002597 0.000000248 29 6 -0.000000019 -0.000002278 0.000000653 30 6 -0.000000051 -0.000001794 0.000000439 31 6 -0.000000209 -0.000003117 0.000000568 32 1 0.000000056 0.000002697 -0.000000780 33 1 0.000000501 0.000001397 0.000000828 34 1 -0.000000073 0.000001288 -0.000000634 35 1 0.000000682 0.000001618 0.000001189 36 1 0.000000170 -0.000000178 0.000000479 37 1 -0.000000689 -0.000000844 -0.000001465 38 1 -0.000000671 -0.000001697 -0.000001107 39 1 -0.000000637 -0.000002612 -0.000000693 40 1 0.000000140 -0.000002458 0.000001182 41 1 0.000000103 -0.000001540 0.000000765 42 1 0.000000243 0.000000404 0.000000475 43 1 -0.000000100 0.000000287 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000032 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.27D-11 DEPred=-2.73D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.08272773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29285 0.70715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00001 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 -0.00000 0.00001 0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 -0.00000 0.00001 0.00001 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13808 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 0.00000 0.00000 -0.00002 -0.00001 1.64377 D7 2.86326 -0.00000 0.00000 -0.00002 -0.00001 2.86325 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00002 0.00002 -0.82763 D21 -2.98107 -0.00000 -0.00000 0.00002 0.00002 -2.98105 D22 1.22519 -0.00000 -0.00000 0.00002 0.00002 1.22521 D23 2.30569 -0.00000 -0.00001 0.00003 0.00002 2.30571 D24 0.15227 -0.00000 -0.00001 0.00003 0.00002 0.15230 D25 -1.92465 -0.00000 -0.00001 0.00003 0.00002 -1.92463 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 -0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 -0.00000 0.00001 0.00001 -2.59488 D33 -2.96569 -0.00000 -0.00000 0.00001 0.00001 -2.96568 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 -0.00000 -0.00000 0.00001 0.00001 -0.86349 D37 2.92051 -0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00001 0.00001 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 -0.00001 0.00003 0.00002 -2.86867 D48 0.28796 -0.00000 -0.00000 0.00002 0.00002 0.28798 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30128 -0.00000 -0.00001 0.00003 0.00002 2.30130 D52 -0.82526 -0.00000 -0.00000 0.00002 0.00002 -0.82524 D53 0.05978 0.00000 0.00001 -0.00003 -0.00003 0.05975 D54 3.06512 0.00000 0.00001 -0.00003 -0.00002 3.06510 D55 -2.48636 0.00000 0.00000 -0.00002 -0.00002 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 0.00000 0.00001 -0.00004 -0.00003 1.22667 D58 -2.05115 0.00000 0.00001 -0.00003 -0.00002 -2.05118 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 -0.00000 -0.00000 0.00001 0.00001 2.32201 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00001 -0.00000 3.13370 D64 -0.21029 0.00000 0.00000 -0.00001 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11251 0.00000 0.00001 -0.00003 -0.00003 -0.11254 D76 3.01611 0.00000 0.00001 -0.00004 -0.00003 3.01608 D77 1.20741 0.00000 0.00000 -0.00003 -0.00002 1.20739 D78 -1.94715 0.00000 0.00001 -0.00003 -0.00003 -1.94718 D79 -2.72963 -0.00000 0.00000 -0.00003 -0.00002 -2.72965 D80 0.39898 0.00000 0.00001 -0.00003 -0.00002 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00001 -3.13710 D83 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00082 D85 -3.11802 -0.00000 -0.00000 -0.00002 -0.00002 -3.11804 D86 0.02457 -0.00000 -0.00000 -0.00002 -0.00003 0.02455 D87 0.02616 -0.00000 -0.00000 -0.00003 -0.00003 0.02613 D88 -3.11443 0.00000 -0.00000 -0.00003 -0.00003 -3.11446 D89 -3.13901 0.00000 0.00000 -0.00001 -0.00001 -3.13902 D90 0.00428 0.00000 0.00000 -0.00001 -0.00001 0.00428 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00001 0.00001 3.13946 D94 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.838823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662832 5.297857 7.303291 2 9 0 -1.115634 7.886358 3.839800 3 9 0 3.871896 9.625127 3.880125 4 8 0 3.127781 5.625980 4.908670 5 1 0 3.270906 5.387742 3.971057 6 7 0 5.252048 7.466611 0.949500 7 7 0 4.356773 6.059011 2.460676 8 7 0 4.951650 7.099775 3.082317 9 7 0 2.052670 7.546142 8.478882 10 7 0 -0.381750 9.414901 15.449830 11 6 0 4.559820 6.325062 1.182958 12 6 0 5.477045 7.928109 2.168072 13 6 0 4.940467 7.187589 4.534581 14 6 0 3.542862 6.931890 5.064730 15 6 0 2.414141 8.001717 4.925904 16 6 0 1.062398 7.494051 4.595287 17 6 0 0.109808 8.335897 4.151057 18 6 0 0.327153 9.769138 4.247092 19 6 0 1.611785 10.168317 4.193263 20 6 0 2.643318 9.340761 4.360045 21 6 0 3.073865 7.582658 6.296117 22 6 0 2.299733 6.919814 7.366341 23 6 0 1.022773 5.519436 8.877777 24 6 0 1.327057 6.766042 9.352729 25 6 0 0.954268 7.320379 10.668129 26 6 0 0.241130 6.558313 11.603453 27 6 0 -0.105410 7.092060 12.834257 28 6 0 0.262372 8.406715 13.145985 29 6 0 0.975584 9.178414 12.222395 30 6 0 1.316587 8.633876 10.993345 31 6 0 -0.094518 8.965109 14.422082 32 1 0 4.195705 5.673690 0.401738 33 1 0 5.998630 8.836133 2.433870 34 1 0 0.841135 6.442092 4.726844 35 1 0 -0.509925 10.399799 4.541432 36 1 0 3.695260 8.382458 6.686670 37 1 0 0.469794 4.725195 9.357370 38 1 0 -0.047462 5.538275 11.375006 39 1 0 -0.657073 6.498823 13.554643 40 1 0 1.257341 10.195643 12.470197 41 1 0 1.868358 9.222199 10.270128 42 1 0 5.320274 8.165749 4.818354 43 1 0 5.591553 6.411094 4.944999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139648 0.000000 3 F 5.943340 5.282083 0.000000 4 O 2.826296 4.925278 4.195806 0.000000 5 H 3.701049 5.049954 4.280758 0.977937 0.000000 6 N 7.612925 7.005526 3.892631 4.855457 4.168504 7 N 5.593532 5.931983 3.868737 2.773196 1.977615 8 N 5.646226 6.164774 2.860030 2.972228 2.558480 9 N 2.566861 5.628053 5.364729 4.193959 5.144247 10 N 9.353954 11.733193 12.328657 11.738347 12.701265 11 C 6.848808 6.458113 4.317219 4.052207 3.211442 12 C 6.916424 6.801458 2.896118 4.281322 3.817233 13 C 4.688255 6.135744 2.740757 2.421651 2.518817 14 C 3.348990 4.910503 2.960587 1.379147 1.911668 15 C 3.677947 3.694894 2.419538 2.480666 2.911811 16 C 3.537948 2.338480 3.598085 2.802445 3.115077 17 C 4.645229 1.341893 3.986078 4.126232 4.326263 18 C 5.578239 2.406737 3.566596 5.044498 5.285689 19 C 5.778950 3.573666 2.345466 4.841784 5.065170 20 C 5.095991 4.063947 1.349293 3.786197 4.021385 21 C 2.868053 4.865967 3.262752 2.399272 3.203496 22 C 1.743664 5.003542 4.684454 2.898243 3.849464 23 C 1.713995 5.962912 7.067583 4.494021 5.398829 24 C 2.543326 6.133044 6.678320 4.928692 5.885631 25 C 3.989335 7.157577 7.739600 6.384866 7.345249 26 C 4.701210 7.992423 9.068495 7.349974 8.294772 27 C 6.077617 9.085797 10.119875 8.684344 9.636416 28 C 6.764862 9.422036 10.018450 9.154038 10.116560 29 C 6.303063 8.735588 8.842038 8.410844 9.366016 30 C 4.986522 7.592608 7.622997 7.025036 7.979303 31 C 8.198426 10.686022 11.282770 10.584800 11.547621 32 H 7.361259 6.702723 5.274267 4.631973 3.698251 33 H 7.418208 7.313786 2.690198 4.967040 4.657770 34 H 2.936416 2.588764 4.475953 2.434717 2.754388 35 H 6.195043 2.678910 4.498644 6.013079 6.304025 36 H 3.745097 5.612084 3.074430 3.328886 4.064843 37 H 2.443465 6.553634 8.098385 5.259966 6.107173 38 H 4.422869 7.964535 9.393453 7.204398 8.114967 39 H 6.775225 9.824139 11.130212 9.478387 10.416748 40 H 7.130894 9.243785 8.997262 9.030894 9.970243 41 H 4.923903 7.213723 6.708849 6.577550 7.506563 42 H 5.270351 6.515868 2.260057 3.356428 3.554594 43 H 4.715474 6.955877 3.797524 2.586097 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613566 6.142170 0.000000 10 N 15.677853 14.227921 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810719 15.411355 12 C 1.322316 2.198671 1.340903 7.190171 14.592503 13 C 3.609396 2.432174 1.454960 4.901575 12.346238 14 C 4.488024 2.864519 2.437793 3.775501 11.376213 15 C 4.914453 3.691243 3.263628 3.600258 10.980306 16 C 5.553889 4.179571 4.191755 4.008199 11.117389 17 C 6.119498 5.106693 5.110150 4.809210 11.360817 18 C 6.358485 5.761438 5.465178 5.082044 11.230734 19 C 5.574291 5.236718 4.669566 5.043482 11.456533 20 C 4.685054 4.160939 3.461648 4.531483 11.495211 21 C 5.774449 4.321801 3.753368 2.410111 9.954338 22 C 7.084561 5.388687 5.041618 1.300413 8.874605 23 C 9.194337 7.251613 7.177807 2.308104 7.767832 24 C 9.301108 7.561711 7.250319 1.377926 6.863754 25 C 10.627514 8.973873 8.577429 2.459728 5.388565 26 C 11.808515 10.038835 9.751510 3.744386 4.831427 27 C 13.041859 11.339729 10.985184 4.881884 3.509014 28 C 13.211166 11.681253 11.179215 5.072239 2.595965 29 C 12.177707 10.791398 10.181889 4.223543 3.509220 30 C 10.850308 9.416959 8.840335 2.836813 4.832661 31 C 14.571950 13.089486 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563815 16.167710 33 H 2.153213 3.226270 2.128753 7.333270 14.507221 34 H 5.896959 4.200236 4.475864 4.094451 11.194440 35 H 7.396344 6.845199 6.545837 5.496705 10.953521 36 H 6.014772 4.867754 4.026805 2.570904 9.720130 37 H 10.053735 8.028205 8.068579 3.351863 7.735408 38 H 11.853036 9.956593 9.808063 4.102392 5.634196 39 H 13.955069 12.182290 11.894896 5.848328 3.488703 40 H 12.495270 11.265377 10.552944 4.856233 3.489182 41 H 10.070032 8.785529 8.104074 2.460020 5.650614 42 H 3.932108 3.305348 2.070268 4.945767 12.128551 43 H 4.146491 2.796516 2.086467 5.128387 12.452096 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058398 3.622726 1.516489 0.000000 15 C 4.628688 4.122188 2.682958 1.561349 0.000000 16 C 5.024189 5.056568 3.890632 2.586329 1.481297 17 C 5.714514 5.736353 4.980057 3.819933 2.453979 18 C 6.258278 5.850905 5.294310 4.365694 2.817815 19 C 5.702933 4.905115 4.481223 3.868200 2.423777 20 C 4.781349 3.851018 3.153333 2.666161 1.471651 21 C 5.471198 4.789088 2.596785 1.469616 1.577444 22 C 6.610291 6.175271 3.881243 2.615899 2.671953 23 C 8.507054 8.406093 6.082303 4.783848 4.869797 24 C 8.797180 8.378073 6.037300 4.829517 4.722862 25 C 10.196035 9.647581 7.316272 6.184645 5.963942 26 C 11.282385 10.877388 8.511681 7.334569 7.169034 27 C 12.573998 12.067737 9.713631 8.584934 8.349710 28 C 12.880813 12.162913 9.875582 8.845530 8.506695 29 C 11.952302 11.086741 8.876157 7.929057 7.529464 30 C 10.587392 9.782278 7.545852 6.557556 6.198233 31 C 14.279604 13.501053 11.237141 10.243268 9.869087 32 H 1.080357 3.137543 4.463961 4.873681 5.390896 33 H 3.152845 1.080373 2.872350 4.071653 4.444665 34 H 5.138233 5.499748 4.171002 2.766477 2.224051 35 H 7.320187 6.898253 6.326541 5.359600 3.801155 36 H 5.938955 4.878414 2.758576 2.181298 2.210549 37 H 9.279488 9.328303 7.022079 5.721889 5.844140 38 H 11.212668 10.999960 8.625027 7.392711 7.329321 39 H 13.427760 13.012466 10.638062 9.481858 9.281496 40 H 12.381015 11.361400 9.251368 8.409318 7.941527 41 H 9.910299 8.963292 6.817184 5.928376 5.508918 42 H 4.145180 2.665529 1.087004 2.177683 2.912745 43 H 3.901900 3.166350 1.093298 2.117239 3.553364 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452804 0.000000 19 C 2.759556 2.369700 1.346300 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735544 4.064927 3.639410 2.650410 22 C 3.088606 4.139942 4.662557 4.592872 3.875158 23 C 4.715973 5.577441 6.323536 6.625988 6.135030 24 C 4.820093 5.568082 6.007156 6.186812 5.769629 25 C 6.076287 6.649558 6.900683 7.104012 6.835698 26 C 7.117898 7.662589 8.027008 8.355941 8.122776 27 C 8.331026 8.774475 9.005180 9.331608 9.188277 28 C 8.636402 8.996501 9.002816 9.223633 9.150633 29 C 7.811363 8.161244 8.023396 8.114901 8.038920 30 C 6.503765 6.954281 6.912289 6.977305 6.801513 31 C 10.003418 10.292309 10.215415 10.439728 10.434627 32 H 5.542308 6.151365 6.820934 6.422926 5.614758 33 H 5.553314 6.154445 6.026933 4.910660 3.901656 34 H 1.082997 2.110183 3.400526 3.842313 3.432883 35 H 3.304312 2.190012 1.088609 2.162513 3.331277 36 H 3.477802 4.391693 4.383899 3.707727 2.727290 37 H 5.540323 6.346059 7.181689 7.589449 7.141493 38 H 7.142929 7.748346 8.297451 8.704472 8.420741 39 H 9.176988 9.611992 9.914342 10.307684 10.173978 40 H 8.327714 8.601371 8.286533 8.284566 8.272021 41 H 5.986642 6.428146 6.241107 6.155425 5.961854 42 H 4.316299 5.255777 5.275268 4.260740 2.959188 43 H 4.669940 5.863850 6.283108 5.524526 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587832 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019858 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296538 7.324837 9.051770 9.462696 10.891157 33 H 5.004238 6.456267 8.791108 8.601133 9.774770 34 H 2.957802 3.053305 4.256117 4.662604 6.006918 35 H 4.884543 5.290046 6.706043 6.302958 7.011641 36 H 1.085515 2.132786 4.487765 3.915234 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064993 4.654488 3.406367 40 H 6.945985 6.153616 5.901476 4.635259 3.406823 41 H 4.464762 3.730823 4.045257 2.677187 2.147297 42 H 2.751387 4.143460 6.476913 6.202058 7.348234 43 H 3.088177 4.117982 6.093895 6.143289 7.421956 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912164 13.231738 13.614565 12.742849 11.368121 33 H 11.064291 12.184791 12.158884 11.007423 9.758435 34 H 6.903714 8.188318 8.664678 7.980527 6.655750 35 H 8.074234 8.937322 8.866069 7.918062 6.934106 36 H 6.279592 7.341869 7.314920 6.218877 4.926332 37 H 2.908178 4.245192 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626652 9.738868 9.746275 8.644168 7.374224 43 H 8.543051 9.754973 9.981926 9.051283 7.732955 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061744 5.527217 6.130980 0.000000 35 H 9.992905 7.849595 7.017703 4.186071 0.000000 36 H 8.633568 6.862087 4.857740 3.968875 5.133741 37 H 6.629225 9.746046 9.767430 4.952515 7.506947 38 H 4.585856 11.765858 11.286054 6.767906 8.399168 39 H 2.674226 14.043832 13.169396 8.954210 9.822283 40 H 2.674245 13.218538 11.182842 8.615213 8.125899 41 H 4.599750 10.742141 8.866518 6.285871 6.313552 42 H 11.053983 5.194373 2.568140 4.800214 6.249711 43 H 11.343258 4.809717 3.514583 4.755526 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639114 2.235958 0.000000 39 H 8.346253 4.693898 2.458677 0.000000 40 H 6.533014 6.343163 4.959135 4.302032 0.000000 41 H 4.109003 4.797098 4.296791 4.958086 2.482185 42 H 2.485606 7.481125 8.871634 10.715879 8.898236 43 H 3.242780 6.967330 8.596819 10.638562 9.472952 41 42 43 41 H 0.000000 42 H 6.538628 0.000000 43 H 7.079654 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637325 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3666177503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000004 -0.000008 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000551 -0.000000140 -0.000000991 2 9 0.000000310 0.000002164 -0.000000003 3 9 0.000000609 0.000001098 0.000001064 4 8 -0.000000315 0.000000685 -0.000000790 5 1 -0.000000247 0.000001252 -0.000000964 6 7 0.000000282 0.000002309 0.000000157 7 7 0.000000052 0.000001651 -0.000000656 8 7 0.000000257 0.000001296 0.000000007 9 7 -0.000000080 -0.000000672 -0.000000031 10 7 -0.000000236 -0.000003534 0.000000751 11 6 0.000000167 0.000002246 -0.000000448 12 6 0.000000247 0.000001664 0.000000205 13 6 0.000000159 0.000000529 -0.000000065 14 6 0.000000057 0.000000824 -0.000000243 15 6 0.000000214 0.000000743 0.000000249 16 6 0.000000098 0.000001352 -0.000000184 17 6 0.000000248 0.000001526 0.000000157 18 6 0.000000648 0.000001896 0.000000937 19 6 0.000000642 0.000001232 0.000001335 20 6 0.000000438 0.000001087 0.000000801 21 6 0.000000035 0.000000209 -0.000000066 22 6 -0.000000102 -0.000000178 -0.000000272 23 6 -0.000000562 -0.000000722 -0.000001092 24 6 -0.000000306 -0.000001065 -0.000000371 25 6 -0.000000287 -0.000001652 -0.000000332 26 6 -0.000000480 -0.000001873 -0.000000519 27 6 -0.000000527 -0.000002668 -0.000000517 28 6 -0.000000209 -0.000002412 0.000000340 29 6 0.000000043 -0.000002247 0.000000522 30 6 -0.000000033 -0.000001619 0.000000514 31 6 -0.000000196 -0.000003178 0.000000465 32 1 0.000000064 0.000002678 -0.000000739 33 1 0.000000537 0.000001379 0.000000859 34 1 -0.000000063 0.000001249 -0.000000609 35 1 0.000000649 0.000001576 0.000001168 36 1 0.000000155 -0.000000235 0.000000475 37 1 -0.000000677 -0.000000864 -0.000001478 38 1 -0.000000686 -0.000001686 -0.000001089 39 1 -0.000000635 -0.000002625 -0.000000690 40 1 0.000000129 -0.000002437 0.000001164 41 1 0.000000067 -0.000001542 0.000000807 42 1 0.000000228 0.000000377 0.000000482 43 1 -0.000000144 0.000000327 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000059 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= 5.32D-11 DEPred=-4.84D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.50157 -0.50068 -0.47549 -0.47460 -0.06726 D76 D90 D83 D92 D77 1 -0.06296 -0.05825 -0.05760 -0.05737 -0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.64853043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31408 0.68592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00001 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00001 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 -0.00000 -0.00000 -0.00001 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00001 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00001 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D5 -0.89812 -0.00000 0.00001 0.00001 0.00002 -0.89811 D6 1.64377 0.00000 0.00001 0.00001 0.00002 1.64379 D7 2.86325 -0.00000 0.00001 0.00001 0.00002 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D20 -0.82763 -0.00000 -0.00001 -0.00001 -0.00003 -0.82766 D21 -2.98105 -0.00000 -0.00001 -0.00001 -0.00003 -2.98107 D22 1.22521 -0.00000 -0.00001 -0.00001 -0.00003 1.22519 D23 2.30571 -0.00000 -0.00002 -0.00002 -0.00003 2.30568 D24 0.15230 -0.00000 -0.00002 -0.00002 -0.00003 0.15226 D25 -1.92463 -0.00000 -0.00002 -0.00002 -0.00003 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13969 D30 1.20838 -0.00000 -0.00001 -0.00001 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00001 -0.00001 -0.00002 -1.29081 D32 -2.59488 0.00000 -0.00001 -0.00001 -0.00002 -2.59490 D33 -2.96568 -0.00000 -0.00001 -0.00001 -0.00001 -2.96570 D34 0.81833 -0.00000 -0.00001 -0.00001 -0.00002 0.81831 D35 -0.48576 0.00000 -0.00001 -0.00001 -0.00002 -0.48578 D36 -0.86349 -0.00000 -0.00001 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 -0.00001 -0.00002 2.92051 D38 1.61643 -0.00000 -0.00001 -0.00001 -0.00002 1.61641 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00001 -2.55996 D41 2.45052 0.00000 0.00001 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00001 -0.00001 -0.00001 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00001 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00002 -0.00004 -2.86870 D48 0.28798 0.00000 -0.00001 -0.00002 -0.00003 0.28795 D49 -0.27982 -0.00000 -0.00001 -0.00001 -0.00002 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30130 -0.00000 -0.00002 -0.00002 -0.00004 2.30126 D52 -0.82524 -0.00000 -0.00001 -0.00002 -0.00003 -0.82527 D53 0.05975 0.00000 0.00002 0.00003 0.00005 0.05980 D54 3.06510 0.00000 0.00002 0.00002 0.00004 3.06514 D55 -2.48637 -0.00000 0.00001 0.00002 0.00003 -2.48635 D56 0.51897 0.00000 0.00001 0.00001 0.00002 0.51899 D57 1.22667 0.00000 0.00002 0.00003 0.00005 1.22671 D58 -2.05118 0.00000 0.00002 0.00002 0.00004 -2.05113 D59 -0.20718 0.00000 0.00001 0.00001 0.00001 -0.20717 D60 -2.55909 0.00000 0.00001 0.00001 0.00002 -2.55907 D61 2.32201 -0.00000 -0.00000 -0.00000 -0.00001 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00001 -0.02990 D63 3.13370 0.00000 0.00000 0.00000 0.00001 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00001 -0.21028 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00001 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 0.00000 0.00000 0.00001 -2.43676 D71 -0.26980 0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 -0.00001 -0.00002 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11254 0.00000 0.00002 0.00002 0.00004 -0.11249 D76 3.01608 0.00000 0.00002 0.00002 0.00005 3.01612 D77 1.20739 0.00000 0.00002 0.00002 0.00003 1.20742 D78 -1.94718 0.00000 0.00002 0.00002 0.00004 -1.94714 D79 -2.72965 -0.00000 0.00001 0.00002 0.00003 -2.72962 D80 0.39896 0.00000 0.00002 0.00002 0.00004 0.39900 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00001 -0.00001 -0.00001 -3.13711 D83 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00001 -0.00083 D85 -3.11804 -0.00000 0.00002 -0.00001 0.00001 -3.11803 D86 0.02455 0.00000 0.00002 -0.00001 0.00001 0.02456 D87 0.02613 0.00000 0.00002 -0.00000 0.00002 0.02615 D88 -3.11446 0.00000 0.00002 -0.00000 0.00002 -3.11444 D89 -3.13902 0.00000 0.00000 0.00000 0.00001 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00001 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 -0.00000 0.00000 -3.13831 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00001 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.331392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662901 5.297827 7.303303 2 9 0 -1.115652 7.886432 3.839957 3 9 0 3.871898 9.625120 3.880092 4 8 0 3.127788 5.625974 4.908651 5 1 0 3.270909 5.387737 3.971037 6 7 0 5.251994 7.466597 0.949458 7 7 0 4.356787 6.058974 2.460653 8 7 0 4.951645 7.099757 3.082281 9 7 0 2.052706 7.546126 8.478878 10 7 0 -0.381877 9.414942 15.449755 11 6 0 4.559803 6.325028 1.182931 12 6 0 5.476998 7.928105 2.168024 13 6 0 4.940480 7.187575 4.534545 14 6 0 3.542881 6.931880 5.064715 15 6 0 2.414170 8.001715 4.925921 16 6 0 1.062408 7.494073 4.595338 17 6 0 0.109810 8.335945 4.151175 18 6 0 0.327177 9.769182 4.247245 19 6 0 1.611813 10.168340 4.193368 20 6 0 2.643342 9.340767 4.360077 21 6 0 3.073914 7.582638 6.296119 22 6 0 2.299785 6.919792 7.366345 23 6 0 1.022829 5.519411 8.877782 24 6 0 1.327093 6.766025 9.352726 25 6 0 0.954277 7.320372 10.668114 26 6 0 0.241147 6.558302 11.603441 27 6 0 -0.105426 7.092061 12.834229 28 6 0 0.262314 8.406732 13.145940 29 6 0 0.975520 9.178434 12.222347 30 6 0 1.316556 8.633884 10.993312 31 6 0 -0.094614 8.965140 14.422020 32 1 0 4.195695 5.673642 0.401720 33 1 0 5.998563 8.836143 2.433811 34 1 0 0.841140 6.442112 4.726874 35 1 0 -0.509878 10.399845 4.541646 36 1 0 3.695321 8.382427 6.686672 37 1 0 0.469854 4.725168 9.357376 38 1 0 -0.047413 5.538252 11.375007 39 1 0 -0.657085 6.498821 13.554617 40 1 0 1.257244 10.195676 12.470135 41 1 0 1.868321 9.222210 10.270093 42 1 0 5.320290 8.165736 4.818310 43 1 0 5.591572 6.411082 4.944957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943358 5.282074 0.000000 4 O 2.826293 4.925299 4.195808 0.000000 5 H 3.701050 5.050008 4.280756 0.977937 0.000000 6 N 7.612916 7.005581 3.892621 4.855445 4.168488 7 N 5.593534 5.932089 3.868762 2.773197 1.977612 8 N 5.646221 6.164822 2.860037 2.972224 2.558471 9 N 2.566861 5.627956 5.364748 4.193961 5.144249 10 N 9.353953 11.732953 12.328661 11.738352 12.701268 11 C 6.848805 6.458217 4.317232 4.052200 3.211432 12 C 6.916414 6.801481 2.896098 4.281312 3.817218 13 C 4.688250 6.135763 2.740767 2.421653 2.518815 14 C 3.348989 4.910513 2.960595 1.379148 1.911669 15 C 3.677956 3.694895 2.419540 2.480664 2.911819 16 C 3.537960 2.338481 3.598079 2.802455 3.115105 17 C 4.645230 1.341892 3.986072 4.126246 4.326307 18 C 5.578231 2.406737 3.566595 5.044507 5.285727 19 C 5.778944 3.573663 2.345467 4.841786 5.065194 20 C 5.095999 4.063946 1.349293 3.786199 4.021397 21 C 2.868054 4.865952 3.262775 2.399271 3.203499 22 C 1.743664 5.003500 4.684475 2.898243 3.849466 23 C 1.713995 5.962849 7.067599 4.494020 5.398829 24 C 2.543326 6.132938 6.678337 4.928694 5.885633 25 C 3.989334 7.157426 7.739614 6.384869 7.345250 26 C 4.701209 7.992278 9.068508 7.349976 8.294774 27 C 6.077616 9.085621 10.119885 8.684347 9.636418 28 C 6.764861 9.421826 10.018458 9.154042 10.116562 29 C 6.303063 8.735372 8.842045 8.410849 9.366019 30 C 4.986522 7.592418 7.623007 7.025040 7.979306 31 C 8.198425 10.685793 11.282776 10.584805 11.547623 32 H 7.361259 6.702860 5.274286 4.631968 3.698242 33 H 7.418193 7.313772 2.690152 4.967028 4.657753 34 H 2.936438 2.588767 4.475944 2.434725 2.754410 35 H 6.195023 2.678913 4.498645 6.013082 6.304060 36 H 3.745093 5.612064 3.074469 3.328887 4.064846 37 H 2.443465 6.553574 8.098400 5.259964 6.107173 38 H 4.422868 7.964425 9.393468 7.204399 8.114968 39 H 6.775224 9.823969 11.130223 9.478389 10.416749 40 H 7.130893 9.243550 8.997266 9.030900 9.970246 41 H 4.923903 7.213532 6.708858 6.577555 7.506567 42 H 5.270350 6.515869 2.260066 3.356430 3.554591 43 H 4.715463 6.955900 3.797533 2.586106 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613580 6.142178 0.000000 10 N 15.677856 14.227938 13.666051 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411360 12 C 1.322316 2.198671 1.340903 7.190172 14.592515 13 C 3.609396 2.432173 1.454960 4.901588 12.346273 14 C 4.488020 2.864532 2.437794 3.775505 11.376220 15 C 4.914454 3.691281 3.263636 3.600239 10.980262 16 C 5.553902 4.179632 4.191776 4.008152 11.117287 17 C 6.119544 5.106787 5.110192 4.809124 11.360629 18 C 6.358547 5.761537 5.465223 5.081943 11.230516 19 C 5.574342 5.236799 4.669603 5.043410 11.456381 20 C 4.685072 4.160993 3.461668 4.531458 11.495147 21 C 5.774451 4.321818 3.753372 2.410111 9.954340 22 C 7.084558 5.388699 5.041622 1.300413 8.874605 23 C 9.194329 7.251617 7.177808 2.308104 7.767831 24 C 9.301105 7.561721 7.250326 1.377926 6.863753 25 C 10.627512 8.973885 8.577440 2.459728 5.388565 26 C 11.808511 10.038844 9.751519 3.744386 4.831427 27 C 13.041856 11.339740 10.985196 4.881884 3.509013 28 C 13.211167 11.681268 11.179232 5.072239 2.595965 29 C 12.177711 10.791416 10.181909 4.223543 3.509220 30 C 10.850310 9.416976 8.840352 2.836814 4.832661 31 C 14.571951 13.089502 12.551257 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167710 33 H 2.153213 3.226270 2.128753 7.333265 14.507233 34 H 5.896955 4.200277 4.475873 4.094420 11.194359 35 H 7.396413 6.845299 6.545881 5.496576 10.953231 36 H 6.014781 4.867772 4.026813 2.570912 9.720147 37 H 10.053725 8.028205 8.068578 3.351863 7.735406 38 H 11.853029 9.956598 9.808067 4.102392 5.634195 39 H 13.955065 12.182299 11.894906 5.848327 3.488703 40 H 12.495275 11.265398 10.552967 4.856234 3.489183 41 H 10.070037 8.785549 8.104094 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945785 12.128596 43 H 4.146496 2.796505 2.086466 5.128402 12.452151 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058404 3.622718 1.516490 0.000000 15 C 4.628714 4.122176 2.682954 1.561346 0.000000 16 C 5.024237 5.056565 3.890640 2.586334 1.481298 17 C 5.714604 5.736370 4.980070 3.819939 2.453980 18 C 6.258381 5.850930 5.294317 4.365694 2.817814 19 C 5.703018 4.905133 4.481226 3.868196 2.423772 20 C 4.781397 3.851015 3.153334 2.666162 1.471652 21 C 5.471210 4.789085 2.596784 1.469617 1.577444 22 C 6.610297 6.175266 3.881246 2.615901 2.671948 23 C 8.507052 8.406086 6.082308 4.783850 4.869791 24 C 8.797183 8.378071 6.037312 4.829520 4.722845 25 C 10.196039 9.647583 7.316291 6.184648 5.963915 26 C 11.282385 10.877388 8.511698 7.334572 7.169012 27 C 12.573999 12.067741 9.713653 8.584938 8.349681 28 C 12.880818 12.162921 9.875611 8.845536 8.506658 29 C 11.952310 11.086750 8.876188 7.929063 7.529422 30 C 10.587400 9.782286 7.545880 6.557561 6.198195 31 C 14.279610 13.501063 11.237173 10.243275 9.869046 32 H 1.080357 3.137543 4.463961 4.873690 5.390933 33 H 3.152845 1.080373 2.872351 4.071639 4.444633 34 H 5.138258 5.499734 4.171007 2.766481 2.224052 35 H 7.320298 6.898280 6.326541 5.359593 3.801151 36 H 5.938971 4.878417 2.758576 2.181300 2.210550 37 H 9.279482 9.328295 7.022083 5.721890 5.844136 38 H 11.212666 10.999957 8.625037 7.392713 7.329307 39 H 13.427760 13.012468 10.638083 9.481861 9.281470 40 H 12.381025 11.361413 9.251405 8.409325 7.941480 41 H 9.910310 8.963302 6.817214 5.928383 5.508877 42 H 4.145181 2.665528 1.087004 2.177682 2.912734 43 H 3.901895 3.166360 1.093298 2.117240 3.553359 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759552 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332937 0.000000 21 C 2.635651 3.735528 4.064901 3.639389 2.650409 22 C 3.088588 4.139903 4.662509 4.592837 3.875151 23 C 4.715950 5.577390 6.323477 6.625947 6.135021 24 C 4.820046 5.567994 6.007056 6.186742 5.769605 25 C 6.076221 6.649436 6.900542 7.103914 6.835661 26 C 7.117839 7.662475 8.026878 8.355852 8.122744 27 C 8.330953 8.774338 9.005022 9.331499 9.188235 28 C 8.636312 8.996336 9.002625 9.223500 9.150579 29 C 7.811266 8.161069 8.023190 8.114757 8.038860 30 C 6.503678 6.954124 6.912105 6.977175 6.801460 31 C 10.003320 10.292129 10.215206 10.439583 10.434567 32 H 5.542372 6.151482 6.821066 6.423033 5.614819 33 H 5.553286 6.154426 6.026917 4.910638 3.901622 34 H 1.082997 2.110184 3.400528 3.842309 3.432881 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477798 4.391674 4.383867 3.707702 2.727291 37 H 5.540303 6.346012 7.181635 7.589412 7.141485 38 H 7.142888 7.748261 8.297354 8.704406 8.420720 39 H 9.176920 9.611861 9.914192 10.307582 10.173939 40 H 8.327607 8.601180 8.286305 8.284403 8.271951 41 H 5.986551 6.427984 6.240913 6.155286 5.961795 42 H 4.316296 5.255773 5.275257 4.260725 2.959176 43 H 4.669949 5.863864 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450119 6.306029 5.208856 4.267804 2.792600 29 C 6.486139 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296555 7.324846 9.051768 9.462700 10.891159 33 H 5.004226 6.456257 8.791098 8.601128 9.774770 34 H 2.957805 3.053298 4.256105 4.662572 6.006869 35 H 4.884506 5.289981 6.705961 6.302825 7.011456 36 H 1.085515 2.132787 4.487766 3.915240 4.949057 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945987 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730824 4.045258 2.677188 2.147297 42 H 2.751387 4.143466 6.476923 6.202075 7.348259 43 H 3.088169 4.117981 6.093899 6.143305 7.421984 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231737 13.614566 12.742854 11.368127 33 H 11.064290 12.184794 12.158892 11.007432 9.758440 34 H 6.903670 8.188262 8.664609 7.980453 6.655685 35 H 8.074059 8.937111 8.865814 7.917791 6.933865 36 H 6.279599 7.341879 7.314935 6.218894 4.926348 37 H 2.908177 4.245190 5.286795 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738898 9.746313 8.644209 7.374259 43 H 8.543075 9.755006 9.981971 9.051331 7.732995 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448442 4.169070 0.000000 34 H 10.061668 5.527255 6.130950 0.000000 35 H 9.992628 7.849739 7.017687 4.186073 0.000000 36 H 8.633584 6.862107 4.857737 3.968877 5.133694 37 H 6.629223 9.746039 9.767421 4.952505 7.506870 38 H 4.585855 11.765855 11.286049 6.767878 8.399035 39 H 2.674226 14.043828 13.169398 8.954158 9.822083 40 H 2.674246 13.218545 11.182855 8.615131 8.125598 41 H 4.599749 10.742150 8.866525 6.285803 6.313300 42 H 11.054025 5.194374 2.568138 4.800212 6.249692 43 H 11.343309 4.809708 3.514600 4.755537 7.300725 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639117 2.235958 0.000000 39 H 8.346262 4.693897 2.458677 0.000000 40 H 6.533035 6.343163 4.959136 4.302033 0.000000 41 H 4.109023 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481134 8.871651 10.715908 8.898282 43 H 3.242767 6.967335 8.596833 10.638593 9.473007 41 42 43 41 H 0.000000 42 H 6.538667 0.000000 43 H 7.079698 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276426 0.0637330 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3681329424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000013 -0.000004 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000440 -0.000000105 -0.000001194 2 9 0.000000281 0.000002040 -0.000000108 3 9 0.000000595 0.000001138 0.000001067 4 8 -0.000000204 0.000000766 -0.000000953 5 1 -0.000000219 0.000001154 -0.000000956 6 7 0.000000468 0.000002245 0.000000101 7 7 -0.000000077 0.000001773 -0.000000548 8 7 0.000000095 0.000001289 -0.000000102 9 7 -0.000000118 -0.000000751 0.000000069 10 7 -0.000000131 -0.000003593 0.000000682 11 6 0.000000079 0.000002216 -0.000000402 12 6 0.000000407 0.000001569 0.000000478 13 6 0.000000050 0.000000637 -0.000000048 14 6 0.000000000 0.000000521 -0.000000207 15 6 0.000000153 0.000000908 0.000000231 16 6 0.000000123 0.000001285 -0.000000061 17 6 0.000000267 0.000001781 0.000000263 18 6 0.000000503 0.000001427 0.000000897 19 6 0.000000668 0.000001534 0.000001071 20 6 0.000000548 0.000001137 0.000000924 21 6 0.000000087 0.000000093 0.000000101 22 6 -0.000000243 -0.000000307 -0.000000339 23 6 -0.000000469 -0.000000679 -0.000001025 24 6 -0.000000327 -0.000000962 -0.000000502 25 6 -0.000000297 -0.000001495 -0.000000129 26 6 -0.000000481 -0.000001839 -0.000000717 27 6 -0.000000457 -0.000002296 -0.000000307 28 6 -0.000000231 -0.000002724 0.000000175 29 6 -0.000000024 -0.000002266 0.000000710 30 6 -0.000000084 -0.000001910 0.000000379 31 6 -0.000000296 -0.000003060 0.000000655 32 1 0.000000028 0.000002712 -0.000000815 33 1 0.000000515 0.000001385 0.000000817 34 1 -0.000000086 0.000001300 -0.000000624 35 1 0.000000695 0.000001645 0.000001125 36 1 0.000000180 -0.000000133 0.000000484 37 1 -0.000000692 -0.000000813 -0.000001470 38 1 -0.000000659 -0.000001687 -0.000001115 39 1 -0.000000620 -0.000002607 -0.000000677 40 1 0.000000152 -0.000002473 0.000001204 41 1 0.000000105 -0.000001532 0.000000735 42 1 0.000000250 0.000000411 0.000000480 43 1 -0.000000096 0.000000263 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000055 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= -6.37D-12 DEPred=-2.33D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.56848796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52723 0.47277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00001 -0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 -0.00000 -0.00001 1.64378 D7 2.86327 0.00000 -0.00001 -0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00000 0.00001 -0.82764 D21 -2.98107 0.00000 0.00001 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22520 D23 2.30568 0.00000 0.00002 0.00000 0.00002 2.30570 D24 0.15226 0.00000 0.00002 0.00000 0.00002 0.15228 D25 -1.92466 0.00000 0.00001 0.00000 0.00002 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20837 0.00000 0.00001 0.00000 0.00001 1.20837 D31 -1.29081 0.00000 0.00001 0.00000 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00001 0.00000 0.00001 -2.59489 D33 -2.96570 0.00000 0.00001 0.00000 0.00001 -2.96569 D34 0.81831 0.00000 0.00001 0.00000 0.00001 0.81832 D35 -0.48578 -0.00000 0.00001 0.00000 0.00001 -0.48577 D36 -0.86350 0.00000 0.00001 0.00000 0.00001 -0.86350 D37 2.92051 0.00000 0.00001 0.00000 0.00001 2.92052 D38 1.61641 -0.00000 0.00001 0.00000 0.00001 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00001 -0.00000 -0.00001 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00001 0.00000 0.00001 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86870 0.00000 0.00002 0.00000 0.00002 -2.86868 D48 0.28795 -0.00000 0.00001 0.00000 0.00002 0.28797 D49 -0.27983 0.00000 0.00001 0.00000 0.00001 -0.27982 D50 2.87682 -0.00000 0.00001 0.00000 0.00001 2.87682 D51 2.30126 0.00000 0.00002 0.00000 0.00002 2.30128 D52 -0.82527 0.00000 0.00001 0.00000 0.00002 -0.82525 D53 0.05980 -0.00000 -0.00002 -0.00000 -0.00002 0.05977 D54 3.06514 -0.00000 -0.00002 -0.00000 -0.00002 3.06511 D55 -2.48635 0.00000 -0.00001 -0.00000 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00001 -0.00000 -0.00001 0.51898 D57 1.22671 -0.00000 -0.00002 -0.00000 -0.00003 1.22669 D58 -2.05113 -0.00000 -0.00002 -0.00000 -0.00002 -2.05116 D59 -0.20717 -0.00000 -0.00001 -0.00000 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00001 -0.00000 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21028 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50555 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00001 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00001 0.00000 0.00001 -0.25174 D75 -0.11249 -0.00000 -0.00002 -0.00001 -0.00003 -0.11252 D76 3.01612 -0.00000 -0.00002 -0.00001 -0.00003 3.01610 D77 1.20742 -0.00000 -0.00002 -0.00001 -0.00002 1.20740 D78 -1.94714 -0.00000 -0.00002 -0.00001 -0.00002 -1.94717 D79 -2.72962 -0.00000 -0.00001 -0.00001 -0.00002 -2.72964 D80 0.39900 -0.00000 -0.00002 -0.00001 -0.00002 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00001 0.00000 0.00001 -3.13710 D83 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11803 0.00000 -0.00000 0.00000 -0.00000 -3.11804 D86 0.02456 -0.00000 -0.00001 0.00000 -0.00000 0.02456 D87 0.02615 -0.00000 -0.00001 0.00000 -0.00001 0.02614 D88 -3.11444 -0.00000 -0.00001 0.00000 -0.00001 -3.11445 D89 -3.13901 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D94 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.029953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662857 5.297846 7.303294 2 9 0 -1.115642 7.886391 3.839866 3 9 0 3.871896 9.625124 3.880110 4 8 0 3.127784 5.625978 4.908662 5 1 0 3.270908 5.387740 3.971049 6 7 0 5.252026 7.466604 0.949483 7 7 0 4.356783 6.058993 2.460667 8 7 0 4.951649 7.099767 3.082302 9 7 0 2.052685 7.546136 8.478880 10 7 0 -0.381800 9.414916 15.449801 11 6 0 4.559816 6.325045 1.182948 12 6 0 5.477025 7.928107 2.168052 13 6 0 4.940473 7.187583 4.534566 14 6 0 3.542870 6.931887 5.064723 15 6 0 2.414153 8.001716 4.925911 16 6 0 1.062402 7.494060 4.595308 17 6 0 0.109809 8.335918 4.151106 18 6 0 0.327163 9.769157 4.247157 19 6 0 1.611797 10.168327 4.193308 20 6 0 2.643328 9.340763 4.360058 21 6 0 3.073885 7.582650 6.296118 22 6 0 2.299754 6.919805 7.366342 23 6 0 1.022793 5.519427 8.877778 24 6 0 1.327070 6.766036 9.352727 25 6 0 0.954271 7.320376 10.668122 26 6 0 0.241139 6.558308 11.603449 27 6 0 -0.105414 7.092059 12.834247 28 6 0 0.262349 8.406721 13.145967 29 6 0 0.975556 9.178423 12.222374 30 6 0 1.316572 8.633880 10.993331 31 6 0 -0.094556 8.965121 14.422057 32 1 0 4.195706 5.673665 0.401732 33 1 0 5.998600 8.836138 2.433845 34 1 0 0.841136 6.442100 4.726855 35 1 0 -0.509905 10.399819 4.541523 36 1 0 3.695285 8.382446 6.686671 37 1 0 0.469814 4.725186 9.357371 38 1 0 -0.047438 5.538264 11.375008 39 1 0 -0.657073 6.498820 13.554634 40 1 0 1.257298 10.195657 12.470171 41 1 0 1.868338 9.222205 10.270112 42 1 0 5.320281 8.165744 4.818335 43 1 0 5.591561 6.411090 4.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139645 0.000000 3 F 5.943348 5.282079 0.000000 4 O 2.826295 4.925287 4.195807 0.000000 5 H 3.701050 5.049979 4.280757 0.977937 0.000000 6 N 7.612921 7.005550 3.892627 4.855451 4.168497 7 N 5.593534 5.932032 3.868750 2.773197 1.977614 8 N 5.646224 6.164796 2.860034 2.972226 2.558476 9 N 2.566861 5.628013 5.364738 4.193960 5.144248 10 N 9.353954 11.733094 12.328660 11.738349 12.701266 11 C 6.848807 6.458161 4.317226 4.052204 3.211438 12 C 6.916420 6.801467 2.896109 4.281317 3.817226 13 C 4.688254 6.135753 2.740761 2.421652 2.518816 14 C 3.348990 4.910508 2.960590 1.379148 1.911668 15 C 3.677949 3.694895 2.419539 2.480665 2.911814 16 C 3.537951 2.338481 3.598083 2.802450 3.115089 17 C 4.645227 1.341892 3.986075 4.126238 4.326283 18 C 5.578232 2.406737 3.566595 5.044502 5.285706 19 C 5.778945 3.573665 2.345466 4.841785 5.065181 20 C 5.095993 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865960 3.262762 2.399271 3.203497 22 C 1.743664 5.003524 4.684463 2.898243 3.849465 23 C 1.713995 5.962883 7.067590 4.494020 5.398829 24 C 2.543326 6.132999 6.678328 4.928693 5.885632 25 C 3.989335 7.157514 7.739607 6.384867 7.345249 26 C 4.701210 7.992364 9.068502 7.349974 8.294773 27 C 6.077616 9.085726 10.119880 8.684345 9.636417 28 C 6.764861 9.421949 10.018455 9.154039 10.116560 29 C 6.303063 8.735497 8.842042 8.410846 9.366018 30 C 4.986522 7.592527 7.623002 7.025038 7.979304 31 C 8.198426 10.685928 11.282775 10.584802 11.547622 32 H 7.361259 6.702786 5.274277 4.631971 3.698247 33 H 7.418202 7.313778 2.690176 4.967035 4.657762 34 H 2.936423 2.588765 4.475949 2.434721 2.754398 35 H 6.195031 2.678911 4.498645 6.013080 6.304041 36 H 3.745096 5.612075 3.074447 3.328886 4.064844 37 H 2.443465 6.553606 8.098392 5.259965 6.107173 38 H 4.422868 7.964492 9.393461 7.204398 8.114967 39 H 6.775224 9.824071 11.130218 9.478387 10.416748 40 H 7.130894 9.243685 8.997265 9.030897 9.970244 41 H 4.923903 7.213640 6.708853 6.577552 7.506565 42 H 5.270352 6.515869 2.260061 3.356429 3.554593 43 H 4.715471 6.955887 3.797528 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613573 6.142174 0.000000 10 N 15.677855 14.227929 13.666039 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901580 12.346252 14 C 4.488022 2.864525 2.437794 3.775503 11.376216 15 C 4.914453 3.691261 3.263632 3.600251 10.980289 16 C 5.553894 4.179599 4.191765 4.008180 11.117348 17 C 6.119518 5.106737 5.110170 4.809174 11.360740 18 C 6.358513 5.761484 5.465199 5.082001 11.230643 19 C 5.574314 5.236756 4.669583 5.043451 11.456469 20 C 4.685062 4.160965 3.461657 4.531473 11.495185 21 C 5.774450 4.321810 3.753370 2.410111 9.954339 22 C 7.084560 5.388693 5.041620 1.300413 8.874605 23 C 9.194334 7.251615 7.177808 2.308104 7.767831 24 C 9.301107 7.561716 7.250323 1.377926 6.863754 25 C 10.627513 8.973878 8.577434 2.459728 5.388565 26 C 11.808513 10.038839 9.751514 3.744386 4.831427 27 C 13.041858 11.339734 10.985189 4.881884 3.509014 28 C 13.211167 11.681260 11.179222 5.072239 2.595965 29 C 12.177709 10.791407 10.181898 4.223543 3.509220 30 C 10.850309 9.416967 8.840343 2.836813 4.832661 31 C 14.571951 13.089494 12.551246 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167712 33 H 2.153213 3.226270 2.128752 7.333267 14.507225 34 H 5.896956 4.200255 4.475868 4.094440 11.194408 35 H 7.396375 6.845245 6.545857 5.496650 10.953400 36 H 6.014776 4.867763 4.026809 2.570907 9.720137 37 H 10.053731 8.028206 8.068579 3.351863 7.735407 38 H 11.853033 9.956595 9.808065 4.102392 5.634196 39 H 13.955067 12.182294 11.894900 5.848328 3.488703 40 H 12.495272 11.265387 10.552954 4.856233 3.489182 41 H 10.070035 8.785539 8.104083 2.460021 5.650614 42 H 3.932108 3.305348 2.070268 4.945775 12.128570 43 H 4.146494 2.796511 2.086466 5.128392 12.452117 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628700 4.122182 2.682956 1.561347 0.000000 16 C 5.024211 5.056566 3.890636 2.586331 1.481298 17 C 5.714555 5.736360 4.980063 3.819936 2.453980 18 C 6.258325 5.850916 5.294313 4.365695 2.817815 19 C 5.702973 4.905123 4.481224 3.868198 2.423775 20 C 4.781372 3.851016 3.153333 2.666161 1.471652 21 C 5.471204 4.789087 2.596785 1.469616 1.577444 22 C 6.610294 6.175269 3.881244 2.615900 2.671951 23 C 8.507054 8.406090 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037305 4.829519 4.722855 25 C 10.196037 9.647582 7.316280 6.184646 5.963931 26 C 11.282385 10.877388 8.511687 7.334570 7.169026 27 C 12.573999 12.067738 9.713639 8.584936 8.349699 28 C 12.880816 12.162916 9.875594 8.845533 8.506680 29 C 11.952306 11.086745 8.876170 7.929060 7.529447 30 C 10.587396 9.782281 7.545864 6.557558 6.198217 31 C 14.279608 13.501058 11.237154 10.243271 9.869071 32 H 1.080357 3.137543 4.463961 4.873685 5.390914 33 H 3.152845 1.080373 2.872350 4.071647 4.444650 34 H 5.138244 5.499741 4.171004 2.766479 2.224051 35 H 7.320238 6.898264 6.326541 5.359597 3.801154 36 H 5.938963 4.878415 2.758576 2.181299 2.210549 37 H 9.279486 9.328299 7.022082 5.721890 5.844137 38 H 11.212667 10.999958 8.625030 7.392711 7.329316 39 H 13.427760 13.012466 10.638070 9.481859 9.281487 40 H 12.381020 11.361405 9.251384 8.409321 7.941508 41 H 9.910305 8.963296 6.817197 5.928379 5.508901 42 H 4.145181 2.665529 1.087004 2.177683 2.912740 43 H 3.901898 3.166355 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639401 2.650409 22 C 3.088598 4.139925 4.662535 4.592856 3.875155 23 C 4.715962 5.577418 6.323509 6.625968 6.135026 24 C 4.820074 5.568044 6.007113 6.186781 5.769619 25 C 6.076260 6.649507 6.900623 7.103970 6.835682 26 C 7.117875 7.662542 8.026954 8.355904 8.122763 27 C 8.330997 8.774419 9.005115 9.331563 9.188260 28 C 8.636365 8.996433 9.002736 9.223577 9.150611 29 C 7.811323 8.161170 8.023308 8.114839 8.038895 30 C 6.503729 6.954214 6.912210 6.977249 6.801490 31 C 10.003378 10.292235 10.215328 10.439668 10.434603 32 H 5.542338 6.151419 6.820995 6.422976 5.614787 33 H 5.553300 6.154435 6.026924 4.910649 3.901640 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383884 3.707715 2.727290 37 H 5.540313 6.346037 7.181663 7.589431 7.141488 38 H 7.142914 7.748313 8.297412 8.704445 8.420733 39 H 9.176962 9.611939 9.914281 10.307642 10.173963 40 H 8.327669 8.601290 8.286435 8.284496 8.271992 41 H 5.986603 6.428076 6.241023 6.155364 5.961828 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296546 7.324841 9.051769 9.462698 10.891159 33 H 5.004232 6.456262 8.791103 8.601130 9.774769 34 H 2.957804 3.053303 4.256112 4.662592 6.006899 35 H 4.884526 5.290017 6.706005 6.302900 7.011562 36 H 1.085515 2.132786 4.487765 3.915236 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143463 6.476918 6.202066 7.348244 43 H 3.088173 4.117981 6.093897 6.143295 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614567 12.742852 11.368124 33 H 11.064289 12.184792 12.158887 11.007426 9.758437 34 H 6.903698 8.188297 8.664651 7.980497 6.655724 35 H 8.074161 8.937234 8.865962 7.917947 6.934002 36 H 6.279594 7.341873 7.314926 6.218884 4.926339 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626662 9.738880 9.746291 8.644185 7.374239 43 H 8.543059 9.754985 9.981943 9.051302 7.732971 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061715 5.527234 6.130965 0.000000 35 H 9.992789 7.849661 7.017695 4.186072 0.000000 36 H 8.633574 6.862097 4.857739 3.968876 5.133720 37 H 6.629224 9.746043 9.767426 4.952510 7.506911 38 H 4.585856 11.765857 11.286051 6.767897 8.399114 39 H 2.674227 14.043831 13.169396 8.954191 9.822201 40 H 2.674246 13.218543 11.182847 8.615180 8.125770 41 H 4.599750 10.742146 8.866520 6.285843 6.313442 42 H 11.054001 5.194373 2.568139 4.800213 6.249703 43 H 11.343277 4.809713 3.514591 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639115 2.235958 0.000000 39 H 8.346256 4.693898 2.458677 0.000000 40 H 6.533023 6.343163 4.959136 4.302033 0.000000 41 H 4.109012 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871640 10.715890 8.898256 43 H 3.242774 6.967333 8.596822 10.638572 9.472974 41 42 43 41 H 0.000000 42 H 6.538645 0.000000 43 H 7.079672 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671899253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000012 0.000005 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1730 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2471 2397. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000442 -0.000000085 -0.000001100 2 9 0.000000232 0.000002070 -0.000000054 3 9 0.000000509 0.000001085 0.000001095 4 8 -0.000000255 0.000000785 -0.000000846 5 1 -0.000000234 0.000001172 -0.000000981 6 7 0.000000281 0.000002204 0.000000111 7 7 0.000000047 0.000001694 -0.000000599 8 7 0.000000132 0.000001249 -0.000000002 9 7 -0.000000117 -0.000000726 -0.000000085 10 7 -0.000000226 -0.000003560 0.000000696 11 6 0.000000136 0.000002282 -0.000000473 12 6 0.000000371 0.000001636 0.000000373 13 6 0.000000051 0.000000599 0.000000013 14 6 -0.000000010 0.000000640 -0.000000245 15 6 0.000000280 0.000000941 0.000000229 16 6 0.000000136 0.000001299 -0.000000143 17 6 0.000000315 0.000001738 0.000000206 18 6 0.000000649 0.000001648 0.000000915 19 6 0.000000637 0.000001288 0.000001238 20 6 0.000000485 0.000001154 0.000000809 21 6 0.000000028 0.000000118 0.000000025 22 6 -0.000000110 -0.000000204 -0.000000308 23 6 -0.000000533 -0.000000737 -0.000001056 24 6 -0.000000300 -0.000001013 -0.000000420 25 6 -0.000000279 -0.000001559 -0.000000214 26 6 -0.000000496 -0.000001866 -0.000000563 27 6 -0.000000465 -0.000002386 -0.000000394 28 6 -0.000000240 -0.000002566 0.000000277 29 6 -0.000000055 -0.000002310 0.000000687 30 6 -0.000000059 -0.000001741 0.000000464 31 6 -0.000000174 -0.000003153 0.000000472 32 1 0.000000055 0.000002704 -0.000000768 33 1 0.000000521 0.000001431 0.000000840 34 1 -0.000000086 0.000001256 -0.000000631 35 1 0.000000682 0.000001616 0.000001187 36 1 0.000000146 -0.000000208 0.000000472 37 1 -0.000000696 -0.000000852 -0.000001462 38 1 -0.000000669 -0.000001704 -0.000001107 39 1 -0.000000625 -0.000002615 -0.000000699 40 1 0.000000132 -0.000002464 0.000001170 41 1 0.000000097 -0.000001536 0.000000759 42 1 0.000000239 0.000000384 0.000000462 43 1 -0.000000092 0.000000289 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.18D-11 DEPred=-3.03D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.54087738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65046 0.34954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00001 0.00000 -0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00001 0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00001 0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 0.00000 -0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00000 -0.00000 -2.86869 D48 0.28797 -0.00000 -0.00001 0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00001 0.00000 -0.00000 2.30128 D52 -0.82525 -0.00000 -0.00001 0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00001 -0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00001 -0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00001 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00001 -0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00001 0.00000 0.00001 -0.11251 D76 3.01610 0.00000 0.00001 -0.00000 0.00001 3.01611 D77 1.20740 0.00000 0.00001 0.00000 0.00001 1.20741 D78 -1.94717 0.00000 0.00001 -0.00000 0.00001 -1.94716 D79 -2.72964 0.00000 0.00001 0.00000 0.00001 -2.72964 D80 0.39897 0.00000 0.00001 0.00000 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11804 -0.00000 0.00000 0.00000 0.00000 -3.11803 D86 0.02456 0.00000 0.00000 0.00000 0.00000 0.02456 D87 0.02614 0.00000 0.00000 0.00000 0.00000 0.02615 D88 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 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=-4.649058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297840 7.303298 2 9 0 -1.115644 7.886404 3.839891 3 9 0 3.871898 9.625123 3.880106 4 8 0 3.127784 5.625977 4.908659 5 1 0 3.270907 5.387739 3.971045 6 7 0 5.252016 7.466602 0.949476 7 7 0 4.356781 6.058989 2.460663 8 7 0 4.951647 7.099764 3.082296 9 7 0 2.052691 7.546133 8.478880 10 7 0 -0.381825 9.414925 15.449787 11 6 0 4.559809 6.325042 1.182943 12 6 0 5.477018 7.928106 2.168044 13 6 0 4.940475 7.187580 4.534560 14 6 0 3.542873 6.931884 5.064721 15 6 0 2.414158 8.001716 4.925915 16 6 0 1.062404 7.494065 4.595317 17 6 0 0.109810 8.335927 4.151126 18 6 0 0.327168 9.769165 4.247181 19 6 0 1.611803 10.168331 4.193325 20 6 0 2.643333 9.340765 4.360064 21 6 0 3.073894 7.582646 6.296119 22 6 0 2.299763 6.919801 7.366343 23 6 0 1.022805 5.519421 8.877780 24 6 0 1.327078 6.766032 9.352727 25 6 0 0.954273 7.320375 10.668120 26 6 0 0.241143 6.558305 11.603447 27 6 0 -0.105416 7.092059 12.834243 28 6 0 0.262338 8.406725 13.145959 29 6 0 0.975543 9.178427 12.222365 30 6 0 1.316565 8.633882 10.993325 31 6 0 -0.094575 8.965127 14.422046 32 1 0 4.195698 5.673662 0.401727 33 1 0 5.998592 8.836138 2.433836 34 1 0 0.841137 6.442105 4.726861 35 1 0 -0.509896 10.399828 4.541556 36 1 0 3.695296 8.382439 6.686671 37 1 0 0.469828 4.725179 9.357374 38 1 0 -0.047427 5.538259 11.375010 39 1 0 -0.657074 6.498819 13.554631 40 1 0 1.257278 10.195664 12.470158 41 1 0 1.868330 9.222207 10.270105 42 1 0 5.320284 8.165740 4.818328 43 1 0 5.591564 6.411086 4.944974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925290 4.195807 0.000000 5 H 3.701050 5.049986 4.280757 0.977937 0.000000 6 N 7.612920 7.005558 3.892625 4.855450 4.168494 7 N 5.593533 5.932045 3.868752 2.773196 1.977613 8 N 5.646223 6.164801 2.860034 2.972226 2.558474 9 N 2.566861 5.627997 5.364740 4.193960 5.144248 10 N 9.353954 11.733053 12.328660 11.738350 12.701267 11 C 6.848806 6.458173 4.317227 4.052203 3.211436 12 C 6.916418 6.801471 2.896106 4.281316 3.817224 13 C 4.688252 6.135755 2.740763 2.421652 2.518816 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480665 2.911816 16 C 3.537955 2.338481 3.598082 2.802451 3.115093 17 C 4.645230 1.341892 3.986074 4.126240 4.326289 18 C 5.578235 2.406737 3.566595 5.044503 5.285711 19 C 5.778947 3.573664 2.345466 4.841785 5.065184 20 C 5.095996 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003518 4.684466 2.898243 3.849465 23 C 1.713995 5.962876 7.067592 4.494020 5.398829 24 C 2.543326 6.132983 6.678330 4.928693 5.885632 25 C 3.989335 7.157489 7.739608 6.384867 7.345249 26 C 4.701210 7.992341 9.068503 7.349975 8.294773 27 C 6.077616 9.085697 10.119882 8.684346 9.636417 28 C 6.764861 9.421914 10.018455 9.154040 10.116561 29 C 6.303063 8.735459 8.842042 8.410847 9.366018 30 C 4.986522 7.592495 7.623002 7.025038 7.979305 31 C 8.198426 10.685889 11.282774 10.584803 11.547622 32 H 7.361258 6.702802 5.274278 4.631970 3.698245 33 H 7.418199 7.313777 2.690171 4.967033 4.657760 34 H 2.936429 2.588766 4.475948 2.434722 2.754401 35 H 6.195032 2.678911 4.498645 6.013081 6.304045 36 H 3.745095 5.612072 3.074453 3.328887 4.064845 37 H 2.443465 6.553600 8.098394 5.259965 6.107173 38 H 4.422868 7.964476 9.393463 7.204398 8.114967 39 H 6.775224 9.824044 11.130220 9.478388 10.416748 40 H 7.130894 9.243644 8.997264 9.030898 9.970245 41 H 4.923903 7.213606 6.708853 6.577553 7.506565 42 H 5.270350 6.515869 2.260062 3.356429 3.554592 43 H 4.715467 6.955890 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142175 0.000000 10 N 15.677855 14.227931 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190172 14.592510 13 C 3.609396 2.432173 1.454960 4.901583 12.346259 14 C 4.488022 2.864527 2.437794 3.775503 11.376218 15 C 4.914453 3.691265 3.263633 3.600247 10.980280 16 C 5.553896 4.179606 4.191768 4.008172 11.117329 17 C 6.119524 5.106748 5.110175 4.809160 11.360708 18 C 6.358521 5.761496 5.465205 5.081985 11.230607 19 C 5.574320 5.236766 4.669587 5.043440 11.456444 20 C 4.685064 4.160971 3.461660 4.531468 11.495174 21 C 5.774450 4.321811 3.753370 2.410111 9.954339 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194332 7.251615 7.177807 2.308104 7.767831 24 C 9.301106 7.561717 7.250323 1.377926 6.863754 25 C 10.627513 8.973880 8.577436 2.459728 5.388565 26 C 11.808512 10.038840 9.751515 3.744386 4.831427 27 C 13.041857 11.339735 10.985191 4.881884 3.509014 28 C 13.211166 11.681262 11.179225 5.072239 2.595965 29 C 12.177709 10.791409 10.181901 4.223543 3.509220 30 C 10.850309 9.416969 8.840346 2.836813 4.832661 31 C 14.571951 13.089495 12.551249 6.476536 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167710 33 H 2.153213 3.226270 2.128753 7.333267 14.507229 34 H 5.896956 4.200260 4.475869 4.094433 11.194392 35 H 7.396384 6.845257 6.545862 5.496630 10.953352 36 H 6.014778 4.867765 4.026810 2.570909 9.720140 37 H 10.053729 8.028205 8.068578 3.351863 7.735407 38 H 11.853032 9.956595 9.808065 4.102392 5.634196 39 H 13.955067 12.182295 11.894902 5.848328 3.488703 40 H 12.495273 11.265390 10.552958 4.856234 3.489183 41 H 10.070035 8.785541 8.104086 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128578 43 H 4.146494 2.796509 2.086466 5.128396 12.452128 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122181 2.682956 1.561347 0.000000 16 C 5.024217 5.056566 3.890637 2.586332 1.481298 17 C 5.714566 5.736362 4.980065 3.819936 2.453980 18 C 6.258338 5.850919 5.294314 4.365695 2.817815 19 C 5.702983 4.905125 4.481224 3.868197 2.423774 20 C 4.781377 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671950 23 C 8.507053 8.406089 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037307 4.829519 4.722852 25 C 10.196037 9.647583 7.316283 6.184647 5.963926 26 C 11.282385 10.877388 8.511690 7.334570 7.169022 27 C 12.573998 12.067739 9.713643 8.584936 8.349693 28 C 12.880816 12.162918 9.875599 8.845534 8.506673 29 C 11.952306 11.086747 8.876176 7.929061 7.529439 30 C 10.587397 9.782283 7.545869 6.557559 6.198210 31 C 14.279608 13.501060 11.237160 10.243272 9.869063 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071645 4.444646 34 H 5.138247 5.499739 4.171005 2.766480 2.224052 35 H 7.320251 6.898268 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328298 7.022081 5.721889 5.844138 38 H 11.212666 10.999958 8.625032 7.392712 7.329314 39 H 13.427760 13.012467 10.638074 9.481860 9.281482 40 H 12.381021 11.361408 9.251391 8.409323 7.941498 41 H 9.910305 8.963298 6.817203 5.928381 5.508893 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639398 2.650409 22 C 3.088595 4.139919 4.662529 4.592851 3.875154 23 C 4.715960 5.577412 6.323502 6.625965 6.135025 24 C 4.820066 5.568031 6.007098 6.186772 5.769615 25 C 6.076249 6.649487 6.900601 7.103955 6.835676 26 C 7.117865 7.662525 8.026934 8.355891 8.122758 27 C 8.330985 8.774397 9.005090 9.331546 9.188253 28 C 8.636349 8.996405 9.002705 9.223555 9.150602 29 C 7.811305 8.161140 8.023274 8.114815 8.038884 30 C 6.503713 6.954187 6.912180 6.977227 6.801481 31 C 10.003360 10.292204 10.215293 10.439644 10.434592 32 H 5.542345 6.151433 6.821010 6.422988 5.614794 33 H 5.553297 6.154433 6.026923 4.910647 3.901636 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383880 3.707712 2.727291 37 H 5.540312 6.346033 7.181658 7.589428 7.141488 38 H 7.142908 7.748301 8.297399 8.704436 8.420730 39 H 9.176950 9.611919 9.914258 10.307627 10.173957 40 H 8.327649 8.601256 8.286396 8.284468 8.271979 41 H 5.986586 6.428047 6.240990 6.155340 5.961817 42 H 4.316298 5.255775 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462698 10.891158 33 H 5.004231 6.456261 8.791102 8.601130 9.774770 34 H 2.957804 3.053301 4.256110 4.662585 6.006889 35 H 4.884522 5.290009 6.705996 6.302881 7.011534 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045257 2.677188 2.147297 42 H 2.751387 4.143464 6.476919 6.202068 7.348249 43 H 3.088172 4.117981 6.093897 6.143298 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231737 13.614565 12.742851 11.368124 33 H 11.064290 12.184793 12.158889 11.007429 9.758439 34 H 6.903690 8.188287 8.664638 7.980483 6.655710 35 H 8.074135 8.937202 8.865921 7.917902 6.933963 36 H 6.279596 7.341875 7.314929 6.218887 4.926342 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626666 9.738886 9.746298 8.644193 7.374246 43 H 8.543064 9.754991 9.981952 9.051312 7.732980 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448438 4.169070 0.000000 34 H 10.061700 5.527239 6.130962 0.000000 35 H 9.992744 7.849678 7.017694 4.186072 0.000000 36 H 8.633578 6.862099 4.857738 3.968876 5.133714 37 H 6.629224 9.746041 9.767424 4.952509 7.506903 38 H 4.585856 11.765856 11.286050 6.767892 8.399096 39 H 2.674226 14.043830 13.169397 8.954182 9.822171 40 H 2.674246 13.218542 11.182850 8.615163 8.125719 41 H 4.599750 10.742146 8.866523 6.285829 6.313400 42 H 11.054008 5.194374 2.568139 4.800213 6.249700 43 H 11.343288 4.809712 3.514593 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639115 2.235958 0.000000 39 H 8.346258 4.693898 2.458677 0.000000 40 H 6.533027 6.343163 4.959136 4.302033 0.000000 41 H 4.109016 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871643 10.715895 8.898265 43 H 3.242773 6.967332 8.596825 10.638578 9.472986 41 42 43 41 H 0.000000 42 H 6.538653 0.000000 43 H 7.079682 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674756748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000004 -0.000001 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1911 37. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000483 -0.000000065 -0.000001116 2 9 0.000000222 0.000002056 -0.000000091 3 9 0.000000604 0.000001133 0.000001095 4 8 -0.000000238 0.000000764 -0.000000864 5 1 -0.000000227 0.000001193 -0.000000969 6 7 0.000000390 0.000002233 0.000000168 7 7 -0.000000057 0.000001684 -0.000000595 8 7 0.000000161 0.000001315 -0.000000066 9 7 -0.000000049 -0.000000727 -0.000000054 10 7 -0.000000165 -0.000003563 0.000000756 11 6 0.000000132 0.000002269 -0.000000453 12 6 0.000000362 0.000001627 0.000000331 13 6 0.000000075 0.000000597 -0.000000010 14 6 -0.000000016 0.000000621 -0.000000199 15 6 0.000000141 0.000000900 0.000000205 16 6 0.000000131 0.000001310 -0.000000079 17 6 0.000000386 0.000001662 0.000000237 18 6 0.000000578 0.000001619 0.000000891 19 6 0.000000665 0.000001402 0.000001171 20 6 0.000000468 0.000001064 0.000000883 21 6 0.000000026 0.000000121 0.000000062 22 6 -0.000000152 -0.000000233 -0.000000309 23 6 -0.000000531 -0.000000736 -0.000001076 24 6 -0.000000313 -0.000001004 -0.000000438 25 6 -0.000000296 -0.000001554 -0.000000222 26 6 -0.000000530 -0.000001869 -0.000000578 27 6 -0.000000448 -0.000002280 -0.000000348 28 6 -0.000000245 -0.000002560 0.000000351 29 6 -0.000000071 -0.000002354 0.000000764 30 6 -0.000000051 -0.000001727 0.000000467 31 6 -0.000000190 -0.000003216 0.000000295 32 1 0.000000056 0.000002696 -0.000000773 33 1 0.000000519 0.000001381 0.000000835 34 1 -0.000000074 0.000001309 -0.000000621 35 1 0.000000664 0.000001634 0.000001139 36 1 0.000000157 -0.000000192 0.000000466 37 1 -0.000000704 -0.000000845 -0.000001458 38 1 -0.000000685 -0.000001705 -0.000001127 39 1 -0.000000621 -0.000002618 -0.000000718 40 1 0.000000161 -0.000002483 0.000001167 41 1 0.000000105 -0.000001538 0.000000747 42 1 0.000000238 0.000000395 0.000000473 43 1 -0.000000095 0.000000283 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.00D-11 DEPred=-4.65D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.07264796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25070 0.74930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 0.00000 2.12835 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00000 -2.98107 D22 1.22520 0.00000 0.00000 -0.00001 -0.00000 1.22519 D23 2.30569 0.00000 0.00000 -0.00001 -0.00000 2.30569 D24 0.15228 0.00000 0.00000 -0.00001 -0.00000 0.15227 D25 -1.92465 0.00000 0.00000 -0.00001 -0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03984 D40 -2.55995 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00000 0.00000 0.07448 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00000 0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00001 0.00000 -0.00000 -0.11251 D76 3.01611 -0.00000 -0.00001 0.00000 -0.00000 3.01610 D77 1.20741 -0.00000 -0.00001 0.00000 -0.00000 1.20741 D78 -1.94716 -0.00000 -0.00001 0.00000 -0.00000 -1.94716 D79 -2.72964 -0.00000 -0.00001 0.00000 -0.00000 -2.72964 D80 0.39898 -0.00000 -0.00001 0.00000 -0.00000 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11803 0.00000 -0.00000 -0.00000 -0.00000 -3.11804 D86 0.02456 -0.00000 -0.00000 -0.00000 -0.00000 0.02455 D87 0.02615 -0.00000 -0.00000 -0.00000 -0.00000 0.02614 D88 -3.11445 -0.00000 -0.00000 -0.00000 -0.00000 -3.11445 D89 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D90 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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=-1.840738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662868 5.297841 7.303296 2 9 0 -1.115644 7.886401 3.839887 3 9 0 3.871897 9.625124 3.880106 4 8 0 3.127785 5.625977 4.908660 5 1 0 3.270910 5.387739 3.971046 6 7 0 5.252015 7.466602 0.949476 7 7 0 4.356787 6.058986 2.460665 8 7 0 4.951648 7.099765 3.082297 9 7 0 2.052690 7.546133 8.478880 10 7 0 -0.381820 9.414923 15.449789 11 6 0 4.559814 6.325039 1.182944 12 6 0 5.477015 7.928108 2.168044 13 6 0 4.940474 7.187582 4.534561 14 6 0 3.542873 6.931885 5.064721 15 6 0 2.414157 8.001716 4.925914 16 6 0 1.062404 7.494064 4.595315 17 6 0 0.109809 8.335925 4.151123 18 6 0 0.327166 9.769163 4.247179 19 6 0 1.611801 10.168330 4.193323 20 6 0 2.643331 9.340765 4.360063 21 6 0 3.073892 7.582647 6.296118 22 6 0 2.299762 6.919802 7.366343 23 6 0 1.022802 5.519423 8.877779 24 6 0 1.327077 6.766033 9.352727 25 6 0 0.954273 7.320375 10.668120 26 6 0 0.241139 6.558307 11.603446 27 6 0 -0.105419 7.092061 12.834241 28 6 0 0.262340 8.406724 13.145960 29 6 0 0.975549 9.178425 12.222368 30 6 0 1.316571 8.633880 10.993327 31 6 0 -0.094571 8.965125 14.422047 32 1 0 4.195706 5.673656 0.401730 33 1 0 5.998585 8.836143 2.433835 34 1 0 0.841138 6.442103 4.726858 35 1 0 -0.509899 10.399825 4.541554 36 1 0 3.695294 8.382441 6.686671 37 1 0 0.469825 4.725181 9.357372 38 1 0 -0.047435 5.538263 11.375006 39 1 0 -0.657080 6.498822 13.554628 40 1 0 1.257288 10.195660 12.470163 41 1 0 1.868338 9.222205 10.270109 42 1 0 5.320283 8.165743 4.818329 43 1 0 5.591564 6.411089 4.944976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943350 5.282077 0.000000 4 O 2.826294 4.925290 4.195807 0.000000 5 H 3.701050 5.049987 4.280758 0.977937 0.000000 6 N 7.612918 7.005555 3.892626 4.855449 4.168493 7 N 5.593534 5.932049 3.868756 2.773197 1.977613 8 N 5.646223 6.164802 2.860035 2.972226 2.558474 9 N 2.566861 5.628000 5.364740 4.193960 5.144248 10 N 9.353954 11.733060 12.328660 11.738349 12.701267 11 C 6.848805 6.458175 4.317230 4.052203 3.211436 12 C 6.916417 6.801467 2.896105 4.281315 3.817223 13 C 4.688253 6.135755 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537953 2.338481 3.598082 2.802451 3.115094 17 C 4.645228 1.341892 3.986074 4.126240 4.326290 18 C 5.578232 2.406737 3.566595 5.044503 5.285712 19 C 5.778945 3.573664 2.345466 4.841785 5.065186 20 C 5.095994 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865958 3.262765 2.399271 3.203498 22 C 1.743664 5.003519 4.684466 2.898243 3.849465 23 C 1.713995 5.962876 7.067592 4.494020 5.398829 24 C 2.543326 6.132985 6.678330 4.928693 5.885632 25 C 3.989335 7.157493 7.739608 6.384867 7.345249 26 C 4.701210 7.992342 9.068503 7.349975 8.294773 27 C 6.077616 9.085700 10.119881 8.684346 9.636417 28 C 6.764861 9.421919 10.018455 9.154040 10.116561 29 C 6.303063 8.735468 8.842042 8.410846 9.366018 30 C 4.986522 7.592503 7.623003 7.025038 7.979305 31 C 8.198426 10.685895 11.282774 10.584802 11.547622 32 H 7.361258 6.702806 5.274282 4.631970 3.698245 33 H 7.418198 7.313771 2.690166 4.967032 4.657759 34 H 2.936428 2.588766 4.475948 2.434722 2.754402 35 H 6.195029 2.678911 4.498645 6.013080 6.304047 36 H 3.745095 5.612072 3.074452 3.328886 4.064845 37 H 2.443465 6.553599 8.098394 5.259965 6.107173 38 H 4.422868 7.964474 9.393462 7.204399 8.114967 39 H 6.775224 9.824044 11.130219 9.478388 10.416748 40 H 7.130893 9.243655 8.997265 9.030897 9.970244 41 H 4.923903 7.213617 6.708854 6.577552 7.506565 42 H 5.270351 6.515868 2.260061 3.356429 3.554592 43 H 4.715468 6.955891 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142175 0.000000 10 N 15.677854 14.227932 13.666042 7.616613 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592508 13 C 3.609396 2.432173 1.454960 4.901582 12.346257 14 C 4.488021 2.864528 2.437794 3.775503 11.376217 15 C 4.914452 3.691268 3.263633 3.600248 10.980282 16 C 5.553894 4.179610 4.191768 4.008174 11.117333 17 C 6.119522 5.106752 5.110175 4.809162 11.360712 18 C 6.358519 5.761500 5.465206 5.081987 11.230611 19 C 5.574320 5.236770 4.669589 5.043441 11.456446 20 C 4.685063 4.160975 3.461661 4.531469 11.495175 21 C 5.774449 4.321813 3.753371 2.410111 9.954339 22 C 7.084558 5.388695 5.041620 1.300413 8.874605 23 C 9.194331 7.251616 7.177808 2.308104 7.767831 24 C 9.301105 7.561718 7.250323 1.377926 6.863753 25 C 10.627512 8.973881 8.577435 2.459728 5.388565 26 C 11.808511 10.038841 9.751515 3.744386 4.831427 27 C 13.041857 11.339736 10.985190 4.881884 3.509013 28 C 13.211166 11.681263 11.179225 5.072239 2.595965 29 C 12.177709 10.791410 10.181900 4.223543 3.509220 30 C 10.850309 9.416970 8.840345 2.836813 4.832661 31 C 14.571950 13.089496 12.551249 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167712 33 H 2.153213 3.226270 2.128753 7.333265 14.507226 34 H 5.896953 4.200262 4.475868 4.094436 11.194397 35 H 7.396382 6.845262 6.545863 5.496632 10.953357 36 H 6.014777 4.867766 4.026810 2.570908 9.720139 37 H 10.053728 8.028206 8.068578 3.351863 7.735407 38 H 11.853031 9.956596 9.808066 4.102392 5.634196 39 H 13.955066 12.182296 11.894902 5.848328 3.488703 40 H 12.495272 11.265391 10.552957 4.856233 3.489182 41 H 10.070035 8.785542 8.104085 2.460021 5.650614 42 H 3.932108 3.305349 2.070268 4.945777 12.128577 43 H 4.146495 2.796508 2.086466 5.128394 12.452125 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628705 4.122179 2.682956 1.561347 0.000000 16 C 5.024218 5.056563 3.890637 2.586332 1.481298 17 C 5.714568 5.736359 4.980065 3.819937 2.453980 18 C 6.258341 5.850916 5.294314 4.365695 2.817815 19 C 5.702986 4.905123 4.481225 3.868197 2.423774 20 C 4.781380 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881244 2.615900 2.671951 23 C 8.507053 8.406088 6.082306 4.783849 4.869794 24 C 8.797182 8.378071 6.037306 4.829519 4.722852 25 C 10.196038 9.647581 7.316282 6.184647 5.963927 26 C 11.282385 10.877387 8.511690 7.334571 7.169022 27 C 12.573999 12.067738 9.713643 8.584936 8.349694 28 C 12.880817 12.162916 9.875598 8.845534 8.506675 29 C 11.952307 11.086745 8.876174 7.929061 7.529441 30 C 10.587397 9.782281 7.545868 6.557559 6.198212 31 C 14.279608 13.501058 11.237159 10.243272 9.869065 32 H 1.080357 3.137543 4.463961 4.873686 5.390920 33 H 3.152845 1.080373 2.872351 4.071643 4.444642 34 H 5.138247 5.499736 4.171005 2.766480 2.224052 35 H 7.320255 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022082 5.721890 5.844137 38 H 11.212666 10.999957 8.625033 7.392712 7.329314 39 H 13.427760 13.012466 10.638074 9.481860 9.281482 40 H 12.381022 11.361406 9.251388 8.409322 7.941501 41 H 9.910306 8.963296 6.817200 5.928380 5.508896 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064912 3.639398 2.650409 22 C 3.088596 4.139920 4.662529 4.592851 3.875154 23 C 4.715960 5.577412 6.323501 6.625963 6.135024 24 C 4.820068 5.568033 6.007099 6.186772 5.769615 25 C 6.076251 6.649490 6.900603 7.103956 6.835677 26 C 7.117866 7.662525 8.026934 8.355890 8.122758 27 C 8.330986 8.774399 9.005091 9.331546 9.188253 28 C 8.636353 8.996409 9.002708 9.223557 9.150603 29 C 7.811310 8.161147 8.023280 8.114819 8.038886 30 C 6.503718 6.954194 6.912186 6.977231 6.801483 31 C 10.003364 10.292209 10.215297 10.439646 10.434594 32 H 5.542348 6.151437 6.821016 6.422993 5.614798 33 H 5.553292 6.154427 6.026917 4.910641 3.901631 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383880 3.707711 2.727290 37 H 5.540312 6.346032 7.181657 7.589426 7.141487 38 H 7.142907 7.748299 8.297396 8.704433 8.420729 39 H 9.176951 9.611919 9.914257 10.307625 10.173956 40 H 8.327656 8.601265 8.286405 8.284474 8.271982 41 H 5.986593 6.428056 6.240999 6.155346 5.961821 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669945 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296549 7.324842 9.051768 9.462699 10.891159 33 H 5.004229 6.456259 8.791101 8.601128 9.774768 34 H 2.957805 3.053303 4.256111 4.662588 6.006892 35 H 4.884521 5.290008 6.705994 6.302882 7.011536 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202068 7.348248 43 H 3.088172 4.117981 6.093898 6.143297 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231738 13.614567 12.742853 11.368126 33 H 11.064288 12.184791 12.158886 11.007426 9.758436 34 H 6.903691 8.188289 8.664642 7.980488 6.655716 35 H 8.074134 8.937202 8.865924 7.917909 6.933970 36 H 6.279596 7.341874 7.314928 6.218886 4.926341 37 H 2.908177 4.245191 5.286796 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626666 9.738885 9.746297 8.644191 7.374244 43 H 8.543064 9.754991 9.981950 9.051308 7.732976 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061704 5.527239 6.130958 0.000000 35 H 9.992748 7.849683 7.017687 4.186072 0.000000 36 H 8.633577 6.862100 4.857737 3.968877 5.133713 37 H 6.629224 9.746041 9.767423 4.952510 7.506901 38 H 4.585856 11.765856 11.286049 6.767892 8.399092 39 H 2.674226 14.043830 13.169395 8.954183 9.822169 40 H 2.674246 13.218544 11.182847 8.615169 8.125730 41 H 4.599750 10.742148 8.866519 6.285836 6.313410 42 H 11.054007 5.194374 2.568139 4.800213 6.249700 43 H 11.343285 4.809711 3.514596 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639116 2.235958 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.533025 6.343163 4.959136 4.302033 0.000000 41 H 4.109014 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871644 10.715896 8.898262 43 H 3.242773 6.967333 8.596826 10.638579 9.472981 41 42 43 41 H 0.000000 42 H 6.538650 0.000000 43 H 7.079677 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276417 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674247157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2490 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2014 754. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 -0.000000064 -0.000001123 2 9 0.000000171 0.000002053 -0.000000089 3 9 0.000000587 0.000001126 0.000001047 4 8 -0.000000218 0.000000760 -0.000000908 5 1 -0.000000241 0.000001184 -0.000000960 6 7 0.000000407 0.000002223 0.000000159 7 7 -0.000000120 0.000001719 -0.000000587 8 7 0.000000172 0.000001305 -0.000000067 9 7 -0.000000085 -0.000000707 -0.000000094 10 7 -0.000000211 -0.000003534 0.000000758 11 6 0.000000100 0.000002294 -0.000000457 12 6 0.000000423 0.000001587 0.000000356 13 6 0.000000071 0.000000605 0.000000005 14 6 -0.000000040 0.000000616 -0.000000189 15 6 0.000000123 0.000000874 0.000000163 16 6 0.000000166 0.000001305 -0.000000085 17 6 0.000000424 0.000001651 0.000000288 18 6 0.000000524 0.000001580 0.000000924 19 6 0.000000668 0.000001523 0.000001127 20 6 0.000000530 0.000001019 0.000000927 21 6 0.000000034 0.000000098 0.000000087 22 6 -0.000000172 -0.000000254 -0.000000316 23 6 -0.000000496 -0.000000753 -0.000001066 24 6 -0.000000335 -0.000001000 -0.000000442 25 6 -0.000000279 -0.000001536 -0.000000204 26 6 -0.000000510 -0.000001906 -0.000000546 27 6 -0.000000388 -0.000002124 -0.000000273 28 6 -0.000000289 -0.000002553 0.000000401 29 6 -0.000000191 -0.000002399 0.000000851 30 6 -0.000000068 -0.000001709 0.000000461 31 6 -0.000000112 -0.000003309 0.000000138 32 1 0.000000030 0.000002711 -0.000000781 33 1 0.000000529 0.000001369 0.000000834 34 1 -0.000000077 0.000001343 -0.000000630 35 1 0.000000677 0.000001635 0.000001153 36 1 0.000000166 -0.000000181 0.000000470 37 1 -0.000000703 -0.000000847 -0.000001451 38 1 -0.000000644 -0.000001728 -0.000001124 39 1 -0.000000589 -0.000002629 -0.000000728 40 1 0.000000130 -0.000002487 0.000001134 41 1 0.000000094 -0.000001530 0.000000715 42 1 0.000000246 0.000000394 0.000000473 43 1 -0.000000091 0.000000275 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000057 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= -2.36D-11 DEPred=-1.84D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.87188926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36208 0.63792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 -0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82764 D21 -2.98107 0.00000 0.00000 0.00001 0.00001 -2.98105 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22521 D23 2.30569 0.00000 0.00000 0.00001 0.00002 2.30571 D24 0.15227 0.00000 0.00000 0.00001 0.00002 0.15229 D25 -1.92465 0.00000 0.00000 0.00001 0.00002 -1.92464 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 -0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 -0.00000 0.00000 0.00001 0.00001 -2.86867 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 0.00000 0.00000 0.00000 2.87683 D51 2.30128 0.00000 0.00000 0.00001 0.00001 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22669 0.00000 -0.00000 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05117 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D75 -0.11251 0.00000 0.00000 -0.00001 -0.00001 -0.11253 D76 3.01610 0.00000 0.00000 -0.00002 -0.00001 3.01609 D77 1.20741 0.00000 0.00000 -0.00001 -0.00001 1.20740 D78 -1.94716 0.00000 0.00000 -0.00001 -0.00001 -1.94717 D79 -2.72964 0.00000 0.00000 -0.00001 -0.00001 -2.72965 D80 0.39898 0.00000 0.00000 -0.00001 -0.00001 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D85 -3.11804 0.00000 0.00000 0.00001 0.00001 -3.11803 D86 0.02455 0.00000 0.00000 0.00000 0.00001 0.02456 D87 0.02614 0.00000 0.00000 0.00000 0.00001 0.02615 D88 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D89 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.539113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662844 5.297851 7.303293 2 9 0 -1.115637 7.886380 3.839836 3 9 0 3.871899 9.625124 3.880119 4 8 0 3.127781 5.625978 4.908665 5 1 0 3.270903 5.387741 3.971051 6 7 0 5.252037 7.466608 0.949491 7 7 0 4.356774 6.059003 2.460669 8 7 0 4.951649 7.099770 3.082308 9 7 0 2.052679 7.546138 8.478881 10 7 0 -0.381779 9.414910 15.449813 11 6 0 4.559814 6.325056 1.182951 12 6 0 5.477037 7.928106 2.168062 13 6 0 4.940470 7.187583 4.534573 14 6 0 3.542866 6.931887 5.064726 15 6 0 2.414148 8.001716 4.925909 16 6 0 1.062401 7.494057 4.595299 17 6 0 0.109810 8.335911 4.151084 18 6 0 0.327161 9.769151 4.247128 19 6 0 1.611795 10.168324 4.193288 20 6 0 2.643326 9.340762 4.360053 21 6 0 3.073877 7.582652 6.296118 22 6 0 2.299744 6.919808 7.366342 23 6 0 1.022783 5.519431 8.877777 24 6 0 1.327064 6.766038 9.352728 25 6 0 0.954269 7.320377 10.668126 26 6 0 0.241143 6.558307 11.603454 27 6 0 -0.105404 7.092057 12.834255 28 6 0 0.262358 8.406718 13.145975 29 6 0 0.975559 9.178422 12.222379 30 6 0 1.316570 8.633881 10.993333 31 6 0 -0.094541 8.965116 14.422067 32 1 0 4.195700 5.673681 0.401732 33 1 0 5.998620 8.836131 2.433858 34 1 0 0.841135 6.442098 4.726850 35 1 0 -0.509911 10.399813 4.541482 36 1 0 3.695275 8.382449 6.686671 37 1 0 0.469802 4.725190 9.357370 38 1 0 -0.047433 5.538263 11.375014 39 1 0 -0.657059 6.498816 13.554645 40 1 0 1.257301 10.195657 12.470175 41 1 0 1.868332 9.222208 10.270112 42 1 0 5.320279 8.165743 4.818345 43 1 0 5.591556 6.411087 4.944989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943344 5.282081 0.000000 4 O 2.826296 4.925283 4.195806 0.000000 5 H 3.701050 5.049965 4.280757 0.977937 0.000000 6 N 7.612924 7.005540 3.892628 4.855455 4.168501 7 N 5.593533 5.932006 3.868741 2.773196 1.977615 8 N 5.646225 6.164785 2.860031 2.972227 2.558478 9 N 2.566861 5.628031 5.364733 4.193960 5.144247 10 N 9.353954 11.733137 12.328657 11.738348 12.701265 11 C 6.848808 6.458136 4.317220 4.052206 3.211441 12 C 6.916423 6.801465 2.896114 4.281320 3.817231 13 C 4.688255 6.135749 2.740759 2.421652 2.518817 14 C 3.348990 4.910506 2.960588 1.379148 1.911668 15 C 3.677948 3.694894 2.419538 2.480665 2.911812 16 C 3.537950 2.338481 3.598084 2.802448 3.115082 17 C 4.645228 1.341893 3.986077 4.126235 4.326272 18 C 5.578236 2.406737 3.566596 5.044500 5.285696 19 C 5.778948 3.573666 2.345466 4.841785 5.065175 20 C 5.095992 4.063946 1.349293 3.786197 4.021386 21 C 2.868054 4.865963 3.262757 2.399271 3.203496 22 C 1.743664 5.003532 4.684459 2.898243 3.849464 23 C 1.713995 5.962897 7.067586 4.494021 5.398829 24 C 2.543326 6.133020 6.678324 4.928693 5.885631 25 C 3.989335 7.157542 7.739603 6.384867 7.345249 26 C 4.701210 7.992396 9.068499 7.349974 8.294772 27 C 6.077616 9.085763 10.119878 8.684345 9.636416 28 C 6.764861 9.421987 10.018452 9.154039 10.116560 29 C 6.303063 8.735531 8.842038 8.410846 9.366017 30 C 4.986522 7.592557 7.622997 7.025037 7.979304 31 C 8.198426 10.685969 11.282771 10.584801 11.547621 32 H 7.361259 6.702753 5.274270 4.631973 3.698249 33 H 7.418206 7.313786 2.690190 4.967038 4.657767 34 H 2.936420 2.588765 4.475951 2.434719 2.754392 35 H 6.195037 2.678910 4.498645 6.013080 6.304031 36 H 3.745096 5.612079 3.074438 3.328886 4.064844 37 H 2.443465 6.553619 8.098388 5.259966 6.107173 38 H 4.422868 7.964523 9.393458 7.204398 8.114966 39 H 6.775224 9.824110 11.130216 9.478387 10.416748 40 H 7.130894 9.243720 8.997261 9.030896 9.970243 41 H 4.923903 7.213665 6.708848 6.577552 7.506564 42 H 5.270351 6.515869 2.260059 3.356428 3.554594 43 H 4.715472 6.955882 3.797526 2.586098 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613569 6.142172 0.000000 10 N 15.677854 14.227925 13.666035 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810721 15.411356 12 C 1.322316 2.198671 1.340903 7.190172 14.592506 13 C 3.609396 2.432174 1.454960 4.901578 12.346246 14 C 4.488023 2.864522 2.437793 3.775502 11.376215 15 C 4.914453 3.691251 3.263630 3.600254 10.980296 16 C 5.553892 4.179583 4.191760 4.008188 11.117365 17 C 6.119509 5.106713 5.110160 4.809190 11.360773 18 C 6.358499 5.761459 5.465189 5.082021 11.230683 19 C 5.574303 5.236735 4.669574 5.043465 11.456496 20 C 4.685058 4.160950 3.461652 4.531477 11.495196 21 C 5.774450 4.321805 3.753369 2.410111 9.954339 22 C 7.084561 5.388690 5.041620 1.300413 8.874604 23 C 9.194336 7.251614 7.177808 2.308104 7.767831 24 C 9.301108 7.561714 7.250321 1.377926 6.863753 25 C 10.627514 8.973875 8.577432 2.459728 5.388564 26 C 11.808514 10.038837 9.751512 3.744386 4.831427 27 C 13.041859 11.339731 10.985186 4.881884 3.509013 28 C 13.211166 11.681256 11.179219 5.072239 2.595965 29 C 12.177708 10.791402 10.181895 4.223543 3.509220 30 C 10.850309 9.416963 8.840340 2.836813 4.832660 31 C 14.571950 13.089489 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563817 16.167709 33 H 2.153213 3.226270 2.128753 7.333269 14.507224 34 H 5.896959 4.200245 4.475866 4.094445 11.194421 35 H 7.396360 6.845220 6.545847 5.496676 10.953453 36 H 6.014774 4.867758 4.026807 2.570906 9.720134 37 H 10.053734 8.028205 8.068580 3.351863 7.735407 38 H 11.853035 9.956594 9.808063 4.102392 5.634196 39 H 13.955069 12.182292 11.894897 5.848327 3.488703 40 H 12.495271 11.265382 10.552951 4.856233 3.489182 41 H 10.070034 8.785534 8.104080 2.460021 5.650613 42 H 3.932108 3.305348 2.070268 4.945771 12.128562 43 H 4.146492 2.796514 2.086467 5.128391 12.452109 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058399 3.622725 1.516490 0.000000 15 C 4.628693 4.122186 2.682957 1.561348 0.000000 16 C 5.024200 5.056569 3.890634 2.586330 1.481297 17 C 5.714533 5.736358 4.980060 3.819934 2.453979 18 C 6.258300 5.850912 5.294311 4.365694 2.817815 19 C 5.702951 4.905121 4.481224 3.868198 2.423776 20 C 4.781359 3.851018 3.153333 2.666161 1.471651 21 C 5.471200 4.789088 2.596785 1.469616 1.577444 22 C 6.610292 6.175271 3.881244 2.615900 2.671952 23 C 8.507054 8.406092 6.082305 4.783849 4.869795 24 C 8.797181 8.378073 6.037303 4.829518 4.722858 25 C 10.196036 9.647582 7.316276 6.184646 5.963935 26 C 11.282385 10.877388 8.511683 7.334569 7.169031 27 C 12.573998 12.067738 9.713635 8.584935 8.349705 28 C 12.880814 12.162915 9.875589 8.845532 8.506686 29 C 11.952303 11.086744 8.876166 7.929059 7.529453 30 C 10.587394 9.782281 7.545861 6.557557 6.198222 31 C 14.279605 13.501056 11.237148 10.243270 9.869077 32 H 1.080357 3.137543 4.463961 4.873683 5.390903 33 H 3.152845 1.080373 2.872350 4.071651 4.444660 34 H 5.138239 5.499746 4.171003 2.766478 2.224051 35 H 7.320211 6.898260 6.326541 5.359598 3.801155 36 H 5.938958 4.878415 2.758576 2.181299 2.210549 37 H 9.279487 9.328302 7.022081 5.721890 5.844138 38 H 11.212668 10.999959 8.625026 7.392711 7.329321 39 H 13.427761 13.012466 10.638065 9.481858 9.281493 40 H 12.381017 11.361404 9.251380 8.409321 7.941513 41 H 9.910301 8.963296 6.817195 5.928379 5.508904 42 H 4.145180 2.665529 1.087004 2.177683 2.912743 43 H 3.901900 3.166352 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735540 4.064921 3.639405 2.650410 22 C 3.088602 4.139933 4.662546 4.592863 3.875156 23 C 4.715967 5.577429 6.323522 6.625977 6.135028 24 C 4.820082 5.568062 6.007133 6.186795 5.769623 25 C 6.076272 6.649530 6.900650 7.103989 6.835689 26 C 7.117889 7.662568 8.026983 8.355924 8.122770 27 C 8.331013 8.774448 9.005148 9.331586 9.188269 28 C 8.636381 8.996463 9.002772 9.223601 9.150621 29 C 7.811337 8.161198 8.023342 8.114863 8.038903 30 C 6.503741 6.954238 6.912240 6.977269 6.801497 31 C 10.003395 10.292267 10.215366 10.439694 10.434613 32 H 5.542322 6.151390 6.820962 6.422948 5.614771 33 H 5.553309 6.154443 6.026932 4.910658 3.901651 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391688 4.383891 3.707721 2.727290 37 H 5.540318 6.346047 7.181675 7.589439 7.141490 38 H 7.142927 7.748337 8.297439 8.704464 8.420740 39 H 9.176978 9.611970 9.914316 10.307666 10.173972 40 H 8.327683 8.601318 8.286470 8.284520 8.272000 41 H 5.986613 6.428097 6.241049 6.155383 5.961834 42 H 4.316299 5.255776 5.275266 4.260737 2.959186 43 H 4.669942 5.863853 6.283109 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124162 4.130344 3.776465 2.486068 1.400826 31 C 8.830692 7.726522 6.622711 5.705708 4.230513 32 H 6.296542 7.324839 9.051770 9.462697 10.891157 33 H 5.004237 6.456266 8.791107 8.601133 9.774771 34 H 2.957803 3.053304 4.256114 4.662597 6.006906 35 H 4.884535 5.290031 6.706023 6.302927 7.011599 36 H 1.085515 2.132786 4.487765 3.915235 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846376 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464763 3.730823 4.045257 2.677188 2.147297 42 H 2.751388 4.143462 6.476916 6.202062 7.348240 43 H 3.088175 4.117982 6.093896 6.143293 7.421963 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912164 13.231738 13.614565 12.742849 11.368121 33 H 11.064290 12.184792 12.158887 11.007427 9.758438 34 H 6.903708 8.188308 8.664662 7.980507 6.655731 35 H 8.074201 8.937280 8.866010 7.917992 6.934042 36 H 6.279593 7.341871 7.314924 6.218882 4.926337 37 H 2.908178 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626656 9.738874 9.746284 8.644180 7.374234 43 H 8.543053 9.754978 9.981937 9.051297 7.732968 31 32 33 34 35 31 C 0.000000 32 H 15.026959 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061726 5.527225 6.130975 0.000000 35 H 9.992840 7.849625 7.017703 4.186072 0.000000 36 H 8.633571 6.862091 4.857740 3.968876 5.133730 37 H 6.629224 9.746045 9.767429 4.952512 7.506928 38 H 4.585855 11.765859 11.286052 6.767906 8.399150 39 H 2.674226 14.043832 13.169396 8.954203 9.822247 40 H 2.674246 13.218538 11.182847 8.615189 8.125817 41 H 4.599749 10.742141 8.866522 6.285849 6.313478 42 H 11.053993 5.194373 2.568140 4.800214 6.249707 43 H 11.343270 4.809715 3.514586 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639113 2.235958 0.000000 39 H 8.346253 4.693898 2.458677 0.000000 40 H 6.533021 6.343163 4.959135 4.302032 0.000000 41 H 4.109010 4.797098 4.296791 4.958086 2.482184 42 H 2.485608 7.481128 8.871635 10.715883 8.898250 43 H 3.242778 6.967332 8.596816 10.638565 9.472970 41 42 43 41 H 0.000000 42 H 6.538641 0.000000 43 H 7.079671 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276411 0.0637326 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669980865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000008 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3302 3222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2713 81. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000493 -0.000000118 -0.000001060 2 9 0.000000327 0.000002127 -0.000000015 3 9 0.000000569 0.000001091 0.000001069 4 8 -0.000000298 0.000000761 -0.000000810 5 1 -0.000000228 0.000001203 -0.000000986 6 7 0.000000302 0.000002273 0.000000131 7 7 0.000000064 0.000001689 -0.000000601 8 7 0.000000157 0.000001271 -0.000000050 9 7 -0.000000120 -0.000000692 0.000000002 10 7 -0.000000220 -0.000003564 0.000000705 11 6 0.000000123 0.000002215 -0.000000435 12 6 0.000000320 0.000001657 0.000000365 13 6 0.000000114 0.000000583 -0.000000046 14 6 0.000000045 0.000000640 -0.000000282 15 6 0.000000291 0.000000865 0.000000270 16 6 0.000000082 0.000001313 -0.000000168 17 6 0.000000213 0.000001675 0.000000155 18 6 0.000000602 0.000001688 0.000000935 19 6 0.000000633 0.000001315 0.000001260 20 6 0.000000499 0.000001151 0.000000812 21 6 0.000000007 0.000000149 -0.000000003 22 6 -0.000000115 -0.000000223 -0.000000300 23 6 -0.000000537 -0.000000702 -0.000001076 24 6 -0.000000295 -0.000001047 -0.000000411 25 6 -0.000000278 -0.000001597 -0.000000259 26 6 -0.000000488 -0.000001867 -0.000000573 27 6 -0.000000506 -0.000002575 -0.000000483 28 6 -0.000000229 -0.000002522 0.000000285 29 6 0.000000035 -0.000002252 0.000000563 30 6 -0.000000044 -0.000001720 0.000000457 31 6 -0.000000221 -0.000003089 0.000000601 32 1 0.000000057 0.000002687 -0.000000774 33 1 0.000000520 0.000001411 0.000000839 34 1 -0.000000076 0.000001236 -0.000000621 35 1 0.000000682 0.000001606 0.000001175 36 1 0.000000162 -0.000000197 0.000000476 37 1 -0.000000676 -0.000000841 -0.000001478 38 1 -0.000000682 -0.000001680 -0.000001096 39 1 -0.000000645 -0.000002623 -0.000000687 40 1 0.000000141 -0.000002440 0.000001178 41 1 0.000000085 -0.000001544 0.000000789 42 1 0.000000231 0.000000386 0.000000476 43 1 -0.000000113 0.000000304 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000038 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= -8.64D-12 DEPred=-4.54D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.95580557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96131 0.03869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89811 D6 1.64377 0.00000 0.00000 0.00001 0.00001 1.64378 D7 2.86325 -0.00000 0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00000 -0.00002 -0.00002 -0.82765 D21 -2.98105 -0.00000 -0.00000 -0.00002 -0.00002 -2.98107 D22 1.22521 -0.00000 -0.00000 -0.00001 -0.00002 1.22519 D23 2.30571 -0.00000 -0.00000 -0.00002 -0.00002 2.30569 D24 0.15229 -0.00000 -0.00000 -0.00002 -0.00002 0.15227 D25 -1.92464 -0.00000 -0.00000 -0.00002 -0.00002 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00001 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00001 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00001 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66976 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00002 -0.00002 2.30128 D52 -0.82525 -0.00000 -0.00000 -0.00001 -0.00001 -0.82526 D53 0.05976 0.00000 0.00000 0.00002 0.00002 0.05978 D54 3.06511 0.00000 0.00000 0.00002 0.00002 3.06512 D55 -2.48637 -0.00000 0.00000 0.00001 0.00001 -2.48636 D56 0.51897 0.00000 0.00000 0.00001 0.00001 0.51898 D57 1.22668 0.00000 0.00000 0.00002 0.00002 1.22670 D58 -2.05117 0.00000 0.00000 0.00002 0.00002 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00001 -0.20718 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00001 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 0.00000 0.00000 0.00001 0.00001 -0.11251 D76 3.01609 0.00000 0.00000 0.00002 0.00002 3.01611 D77 1.20740 0.00000 0.00000 0.00001 0.00001 1.20741 D78 -1.94717 0.00000 0.00000 0.00001 0.00001 -1.94716 D79 -2.72965 -0.00000 0.00000 0.00001 0.00001 -2.72964 D80 0.39897 0.00000 0.00000 0.00001 0.00001 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11803 -0.00000 -0.00000 -0.00000 -0.00000 -3.11804 D86 0.02456 -0.00000 -0.00000 -0.00000 -0.00000 0.02456 D87 0.02615 -0.00000 -0.00000 -0.00000 -0.00000 0.02615 D88 -3.11445 0.00000 -0.00000 0.00000 0.00000 -3.11445 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13901 D90 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D93 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.136830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297840 7.303297 2 9 0 -1.115645 7.886407 3.839898 3 9 0 3.871897 9.625123 3.880104 4 8 0 3.127785 5.625977 4.908658 5 1 0 3.270909 5.387739 3.971045 6 7 0 5.252012 7.466601 0.949474 7 7 0 4.356787 6.058984 2.460663 8 7 0 4.951648 7.099763 3.082294 9 7 0 2.052693 7.546132 8.478880 10 7 0 -0.381829 9.414925 15.449784 11 6 0 4.559812 6.325036 1.182942 12 6 0 5.477012 7.928107 2.168041 13 6 0 4.940475 7.187581 4.534559 14 6 0 3.542874 6.931885 5.064720 15 6 0 2.414159 8.001716 4.925915 16 6 0 1.062404 7.494066 4.595318 17 6 0 0.109809 8.335929 4.151131 18 6 0 0.327169 9.769167 4.247189 19 6 0 1.611803 10.168332 4.193331 20 6 0 2.643334 9.340765 4.360066 21 6 0 3.073895 7.582646 6.296118 22 6 0 2.299765 6.919801 7.366343 23 6 0 1.022805 5.519421 8.877779 24 6 0 1.327079 6.766031 9.352727 25 6 0 0.954274 7.320374 10.668120 26 6 0 0.241143 6.558305 11.603446 27 6 0 -0.105418 7.092060 12.834240 28 6 0 0.262336 8.406725 13.145957 29 6 0 0.975543 9.178427 12.222364 30 6 0 1.316567 8.633881 10.993324 31 6 0 -0.094578 8.965127 14.422043 32 1 0 4.195704 5.673653 0.401729 33 1 0 5.998581 8.836142 2.433831 34 1 0 0.841138 6.442105 4.726860 35 1 0 -0.509895 10.399829 4.541568 36 1 0 3.695298 8.382439 6.686671 37 1 0 0.469827 4.725180 9.357372 38 1 0 -0.047428 5.538259 11.375008 39 1 0 -0.657077 6.498820 13.554628 40 1 0 1.257278 10.195664 12.470158 41 1 0 1.868332 9.222207 10.270105 42 1 0 5.320284 8.165742 4.818326 43 1 0 5.591565 6.411087 4.944974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925292 4.195807 0.000000 5 H 3.701050 5.049990 4.280758 0.977937 0.000000 6 N 7.612918 7.005559 3.892625 4.855448 4.168492 7 N 5.593534 5.932055 3.868757 2.773197 1.977613 8 N 5.646223 6.164805 2.860036 2.972225 2.558474 9 N 2.566861 5.627994 5.364741 4.193960 5.144248 10 N 9.353953 11.733043 12.328660 11.738349 12.701267 11 C 6.848805 6.458182 4.317231 4.052202 3.211435 12 C 6.916417 6.801469 2.896104 4.281314 3.817222 13 C 4.688253 6.135757 2.740763 2.421653 2.518815 14 C 3.348990 4.910510 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537953 2.338481 3.598081 2.802452 3.115096 17 C 4.645227 1.341892 3.986074 4.126241 4.326293 18 C 5.578231 2.406737 3.566595 5.044504 5.285714 19 C 5.778944 3.573664 2.345466 4.841785 5.065187 20 C 5.095994 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865957 3.262767 2.399271 3.203498 22 C 1.743664 5.003516 4.684467 2.898243 3.849465 23 C 1.713995 5.962871 7.067593 4.494020 5.398829 24 C 2.543326 6.132979 6.678331 4.928693 5.885632 25 C 3.989334 7.157484 7.739609 6.384867 7.345249 26 C 4.701209 7.992334 9.068504 7.349974 8.294773 27 C 6.077616 9.085689 10.119882 8.684345 9.636417 28 C 6.764861 9.421905 10.018456 9.154040 10.116561 29 C 6.303063 8.735452 8.842042 8.410847 9.366018 30 C 4.986522 7.592489 7.623003 7.025038 7.979305 31 C 8.198425 10.685879 11.282774 10.584802 11.547622 32 H 7.361258 6.702815 5.274284 4.631969 3.698245 33 H 7.418198 7.313771 2.690164 4.967031 4.657758 34 H 2.936429 2.588766 4.475947 2.434722 2.754403 35 H 6.195027 2.678911 4.498645 6.013081 6.304048 36 H 3.745095 5.612071 3.074454 3.328886 4.064845 37 H 2.443465 6.553594 8.098394 5.259965 6.107173 38 H 4.422868 7.964469 9.393463 7.204398 8.114967 39 H 6.775224 9.824035 11.130220 9.478387 10.416748 40 H 7.130893 9.243637 8.997265 9.030897 9.970244 41 H 4.923903 7.213602 6.708854 6.577553 7.506566 42 H 5.270352 6.515868 2.260062 3.356429 3.554592 43 H 4.715468 6.955892 3.797530 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142175 0.000000 10 N 15.677855 14.227933 13.666043 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592510 13 C 3.609396 2.432173 1.454960 4.901583 12.346260 14 C 4.488021 2.864529 2.437794 3.775503 11.376218 15 C 4.914452 3.691271 3.263634 3.600247 10.980279 16 C 5.553895 4.179613 4.191769 4.008171 11.117326 17 C 6.119525 5.106758 5.110178 4.809157 11.360700 18 C 6.358523 5.761507 5.465209 5.081981 11.230597 19 C 5.574324 5.236776 4.669591 5.043437 11.456436 20 C 4.685065 4.160979 3.461662 4.531467 11.495171 21 C 5.774450 4.321814 3.753371 2.410111 9.954339 22 C 7.084558 5.388696 5.041621 1.300413 8.874605 23 C 9.194331 7.251616 7.177808 2.308104 7.767831 24 C 9.301105 7.561719 7.250324 1.377926 6.863753 25 C 10.627512 8.973881 8.577436 2.459728 5.388564 26 C 11.808511 10.038841 9.751516 3.744386 4.831427 27 C 13.041857 11.339737 10.985191 4.881884 3.509013 28 C 13.211166 11.681264 11.179226 5.072239 2.595965 29 C 12.177709 10.791411 10.181902 4.223543 3.509220 30 C 10.850309 9.416971 8.840347 2.836813 4.832661 31 C 14.571950 13.089497 12.551250 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167712 33 H 2.153213 3.226270 2.128753 7.333265 14.507227 34 H 5.896953 4.200265 4.475869 4.094435 11.194391 35 H 7.396387 6.845268 6.545866 5.496624 10.953338 36 H 6.014778 4.867767 4.026811 2.570909 9.720141 37 H 10.053727 8.028205 8.068578 3.351863 7.735407 38 H 11.853031 9.956596 9.808066 4.102392 5.634195 39 H 13.955065 12.182296 11.894902 5.848327 3.488703 40 H 12.495273 11.265392 10.552959 4.856233 3.489183 41 H 10.070036 8.785544 8.104087 2.460021 5.650614 42 H 3.932109 3.305349 2.070268 4.945778 12.128580 43 H 4.146495 2.796507 2.086466 5.128395 12.452129 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628707 4.122178 2.682956 1.561347 0.000000 16 C 5.024221 5.056563 3.890637 2.586332 1.481298 17 C 5.714574 5.736360 4.980066 3.819937 2.453980 18 C 6.258348 5.850918 5.294315 4.365695 2.817815 19 C 5.702992 4.905124 4.481225 3.868197 2.423774 20 C 4.781383 3.851014 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881245 2.615900 2.671950 23 C 8.507052 8.406088 6.082307 4.783850 4.869793 24 C 8.797182 8.378071 6.037307 4.829519 4.722851 25 C 10.196038 9.647582 7.316284 6.184647 5.963926 26 C 11.282385 10.877387 8.511691 7.334571 7.169021 27 C 12.573999 12.067738 9.713644 8.584937 8.349692 28 C 12.880817 12.162917 9.875600 8.845534 8.506672 29 C 11.952308 11.086746 8.876177 7.929061 7.529438 30 C 10.587398 9.782282 7.545870 6.557559 6.198210 31 C 14.279608 13.501059 11.237161 10.243272 9.869062 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872351 4.071642 4.444640 34 H 5.138249 5.499736 4.171005 2.766480 2.224052 35 H 7.320262 6.898267 6.326542 5.359596 3.801153 36 H 5.938966 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022082 5.721890 5.844136 38 H 11.212666 10.999957 8.625033 7.392712 7.329313 39 H 13.427760 13.012466 10.638075 9.481860 9.281480 40 H 12.381023 11.361407 9.251391 8.409323 7.941498 41 H 9.910307 8.963298 6.817203 5.928381 5.508893 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901897 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064910 3.639396 2.650409 22 C 3.088595 4.139918 4.662526 4.592849 3.875153 23 C 4.715958 5.577408 6.323497 6.625960 6.135024 24 C 4.820065 5.568027 6.007093 6.186767 5.769614 25 C 6.076247 6.649482 6.900594 7.103950 6.835674 26 C 7.117863 7.662519 8.026927 8.355885 8.122756 27 C 8.330982 8.774391 9.005081 9.331539 9.188251 28 C 8.636347 8.996398 9.002696 9.223548 9.150599 29 C 7.811303 8.161134 8.023265 8.114809 8.038882 30 C 6.503711 6.954183 6.912172 6.977221 6.801479 31 C 10.003357 10.292197 10.215283 10.439636 10.434589 32 H 5.542352 6.151444 6.821024 6.423001 5.614802 33 H 5.553291 6.154426 6.026916 4.910640 3.901629 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391680 4.383878 3.707710 2.727290 37 H 5.540310 6.346028 7.181652 7.589423 7.141486 38 H 7.142906 7.748296 8.297392 8.704431 8.420728 39 H 9.176947 9.611912 9.914249 10.307620 10.173954 40 H 8.327647 8.601251 8.286388 8.284461 8.271977 41 H 5.986585 6.428044 6.240983 6.155335 5.961816 42 H 4.316297 5.255774 5.275261 4.260730 2.959180 43 H 4.669946 5.863860 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404505 3.778793 2.422221 28 C 7.450118 6.306029 5.208856 4.267804 2.792600 29 C 6.486138 5.516874 4.957500 3.765375 2.422496 30 C 5.124163 4.130344 3.776465 2.486068 1.400826 31 C 8.830693 7.726522 6.622711 5.705708 4.230514 32 H 6.296550 7.324843 9.051768 9.462699 10.891159 33 H 5.004229 6.456259 8.791101 8.601128 9.774768 34 H 2.957805 3.053303 4.256110 4.662586 6.006889 35 H 4.884519 5.290004 6.705988 6.302874 7.011524 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931284 3.482704 1.080099 2.213590 2.947505 38 H 6.302166 4.846377 2.716967 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945986 6.153616 5.901475 4.635259 3.406823 41 H 4.464764 3.730823 4.045258 2.677188 2.147297 42 H 2.751388 4.143464 6.476920 6.202070 7.348250 43 H 3.088172 4.117981 6.093898 6.143298 7.421972 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912164 13.231738 13.614567 12.742853 11.368126 33 H 11.064288 12.184792 12.158888 11.007427 9.758437 34 H 6.903689 8.188286 8.664637 7.980482 6.655711 35 H 8.074125 8.937190 8.865908 7.917890 6.933953 36 H 6.279596 7.341875 7.314929 6.218888 4.926342 37 H 2.908177 4.245191 5.286796 5.319336 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874795 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874017 3.393340 2.147162 1.083336 42 H 8.626667 9.738887 9.746299 8.644194 7.374247 43 H 8.543064 9.754992 9.981953 9.051312 7.732979 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448437 4.169070 0.000000 34 H 10.061698 5.527242 6.130956 0.000000 35 H 9.992730 7.849693 7.017687 4.186072 0.000000 36 H 8.633578 6.862101 4.857737 3.968877 5.133710 37 H 6.629224 9.746041 9.767423 4.952509 7.506895 38 H 4.585855 11.765856 11.286049 6.767891 8.399086 39 H 2.674226 14.043830 13.169396 8.954180 9.822158 40 H 2.674246 13.218544 11.182849 8.615163 8.125708 41 H 4.599749 10.742149 8.866521 6.285830 6.313391 42 H 11.054010 5.194374 2.568139 4.800213 6.249699 43 H 11.343288 4.809710 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639116 2.235958 0.000000 39 H 8.346258 4.693897 2.458677 0.000000 40 H 6.533027 6.343163 4.959136 4.302033 0.000000 41 H 4.109016 4.797098 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871645 10.715897 8.898266 43 H 3.242772 6.967334 8.596826 10.638580 9.472986 41 42 43 41 H 0.000000 42 H 6.538653 0.000000 43 H 7.079681 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675324705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000007 -0.000004 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2840 572. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000000024 -0.000001213 2 9 0.000000082 0.000001993 -0.000000177 3 9 0.000000626 0.000001168 0.000001082 4 8 -0.000000168 0.000000750 -0.000000950 5 1 -0.000000233 0.000001164 -0.000000940 6 7 0.000000459 0.000002181 0.000000292 7 7 -0.000000238 0.000001619 -0.000000595 8 7 0.000000196 0.000001420 -0.000000037 9 7 -0.000000048 -0.000000825 -0.000000145 10 7 -0.000000119 -0.000003597 0.000000673 11 6 0.000000149 0.000002347 -0.000000522 12 6 0.000000451 0.000001578 0.000000231 13 6 0.000000039 0.000000619 0.000000063 14 6 -0.000000106 0.000000539 -0.000000154 15 6 -0.000000001 0.000000977 0.000000154 16 6 0.000000206 0.000001301 -0.000000013 17 6 0.000000573 0.000001615 0.000000372 18 6 0.000000535 0.000001535 0.000000853 19 6 0.000000750 0.000001546 0.000001047 20 6 0.000000426 0.000000984 0.000000990 21 6 0.000000032 0.000000083 0.000000135 22 6 -0.000000195 -0.000000222 -0.000000300 23 6 -0.000000509 -0.000000743 -0.000001039 24 6 -0.000000325 -0.000000888 -0.000000421 25 6 -0.000000307 -0.000001494 -0.000000143 26 6 -0.000000491 -0.000001840 -0.000000686 27 6 -0.000000452 -0.000002298 -0.000000306 28 6 -0.000000217 -0.000002721 0.000000161 29 6 -0.000000026 -0.000002279 0.000000706 30 6 -0.000000081 -0.000001873 0.000000392 31 6 -0.000000307 -0.000003061 0.000000671 32 1 0.000000025 0.000002721 -0.000000767 33 1 0.000000510 0.000001339 0.000000839 34 1 -0.000000075 0.000001408 -0.000000635 35 1 0.000000647 0.000001670 0.000001125 36 1 0.000000157 -0.000000176 0.000000461 37 1 -0.000000724 -0.000000857 -0.000001443 38 1 -0.000000666 -0.000001705 -0.000001121 39 1 -0.000000612 -0.000002609 -0.000000678 40 1 0.000000149 -0.000002472 0.000001199 41 1 0.000000099 -0.000001531 0.000000731 42 1 0.000000255 0.000000414 0.000000468 43 1 -0.000000071 0.000000245 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000079 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= 1.50D-11 DEPred=-1.14D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00186 0.00273 0.00284 0.00670 Eigenvalues --- 0.01094 0.01213 0.01533 0.01584 0.01698 Eigenvalues --- 0.01817 0.01911 0.01942 0.01999 0.02063 Eigenvalues --- 0.02096 0.02126 0.02146 0.02164 0.02185 Eigenvalues --- 0.02187 0.02207 0.02225 0.02339 0.02405 Eigenvalues --- 0.02451 0.02518 0.02570 0.02684 0.02831 Eigenvalues --- 0.03245 0.03429 0.04301 0.05334 0.05425 Eigenvalues --- 0.05755 0.05888 0.06703 0.06742 0.07444 Eigenvalues --- 0.07694 0.08269 0.09139 0.09915 0.12271 Eigenvalues --- 0.13250 0.14413 0.15380 0.15662 0.15840 Eigenvalues --- 0.15996 0.16005 0.16022 0.16085 0.16237 Eigenvalues --- 0.16869 0.17260 0.18002 0.19266 0.20455 Eigenvalues --- 0.21825 0.22229 0.22776 0.22850 0.23556 Eigenvalues --- 0.23912 0.24128 0.24564 0.24946 0.24997 Eigenvalues --- 0.25285 0.25878 0.27276 0.28567 0.28593 Eigenvalues --- 0.29869 0.30173 0.31201 0.32461 0.32519 Eigenvalues --- 0.33001 0.33662 0.34412 0.34590 0.35012 Eigenvalues --- 0.35051 0.35265 0.35314 0.35405 0.35423 Eigenvalues --- 0.35456 0.35577 0.35679 0.35966 0.36070 Eigenvalues --- 0.36196 0.37607 0.38980 0.40013 0.42324 Eigenvalues --- 0.42601 0.43677 0.45840 0.46165 0.46371 Eigenvalues --- 0.46810 0.47887 0.48692 0.49153 0.49596 Eigenvalues --- 0.51187 0.51958 0.52464 0.53184 0.54378 Eigenvalues --- 0.55565 0.56899 0.57801 0.58769 0.61438 Eigenvalues --- 0.64818 0.68551 1.29804 Eigenvalue 1 is 9.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50157 0.50068 0.47549 0.47460 0.06726 D76 D90 D83 D92 D77 1 0.06296 0.05825 0.05760 0.05737 0.05723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.54048857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00021227 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 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00001 0.00001 2.95053 R22 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79924 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00001 -0.00001 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71727 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00001 -0.00001 2.03163 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00001 0.00001 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00001 -0.00001 2.18066 A40 2.15238 -0.00000 0.00000 -0.00001 -0.00001 2.15237 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00001 0.00001 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00002 0.00002 2.12837 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13787 0.00000 0.00000 0.00003 0.00003 3.13790 D5 -0.89811 -0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 0.00000 -0.00002 -0.00002 2.86325 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00001 0.00001 -3.13147 D12 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00001 0.00001 3.13360 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00001 -0.00001 3.13439 D18 -3.13681 -0.00000 0.00000 -0.00001 -0.00001 -3.13682 D19 0.00037 0.00000 0.00000 -0.00002 -0.00002 0.00035 D20 -0.82765 0.00000 0.00000 0.00003 0.00003 -0.82762 D21 -2.98107 0.00000 0.00000 0.00003 0.00003 -2.98103 D22 1.22519 0.00000 0.00000 0.00003 0.00003 1.22522 D23 2.30569 0.00000 0.00000 0.00005 0.00005 2.30574 D24 0.15227 0.00000 0.00000 0.00005 0.00005 0.15232 D25 -1.92465 0.00000 0.00000 0.00005 0.00005 -1.92461 D26 -0.00643 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13969 -0.00000 0.00000 -0.00002 -0.00002 -3.13971 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00002 0.00002 -1.29079 D32 -2.59489 -0.00000 0.00000 0.00002 0.00002 -2.59488 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96568 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 0.00000 0.00002 0.00002 -0.48576 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00002 0.00002 2.92053 D38 1.61642 -0.00000 0.00000 0.00002 0.00002 1.61644 D39 -0.03984 0.00000 0.00000 -0.00001 -0.00001 -0.03986 D40 -2.55996 0.00000 0.00000 0.00001 0.00001 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00002 -0.00002 2.45051 D42 -0.06958 0.00000 0.00000 0.00001 0.00001 -0.06957 D43 0.07448 0.00000 0.00000 0.00003 0.00003 0.07451 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39753 0.00000 0.00000 0.00002 0.00002 -2.39751 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00005 0.00005 -2.86864 D48 0.28796 0.00000 0.00000 0.00004 0.00004 0.28800 D49 -0.27983 0.00000 0.00000 0.00002 0.00002 -0.27980 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 0.00000 0.00005 0.00005 2.30133 D52 -0.82526 0.00000 0.00000 0.00004 0.00004 -0.82522 D53 0.05978 -0.00000 0.00000 -0.00006 -0.00006 0.05972 D54 3.06512 -0.00000 0.00000 -0.00005 -0.00005 3.06507 D55 -2.48636 0.00000 0.00000 -0.00003 -0.00003 -2.48639 D56 0.51898 -0.00000 0.00000 -0.00003 -0.00003 0.51896 D57 1.22670 -0.00000 0.00000 -0.00006 -0.00006 1.22664 D58 -2.05115 -0.00000 0.00000 -0.00006 -0.00006 -2.05120 D59 -0.20718 -0.00000 0.00000 -0.00002 -0.00002 -0.20719 D60 -2.55908 -0.00000 0.00000 -0.00002 -0.00002 -2.55910 D61 2.32200 0.00000 0.00000 0.00001 0.00001 2.32201 D62 -0.02990 -0.00000 0.00000 0.00001 0.00001 -0.02989 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13370 D64 -0.21029 -0.00000 0.00000 -0.00001 -0.00001 -0.21030 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 0.00000 0.00000 -0.00001 -0.00001 0.50653 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00001 -0.00001 -2.43677 D71 -0.26980 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00002 0.00002 2.74812 D74 -0.25174 0.00000 0.00000 0.00002 0.00002 -0.25172 D75 -0.11251 -0.00000 0.00000 -0.00008 -0.00008 -0.11260 D76 3.01611 -0.00000 0.00000 -0.00009 -0.00009 3.01602 D77 1.20741 -0.00000 0.00000 -0.00007 -0.00007 1.20734 D78 -1.94716 -0.00000 0.00000 -0.00007 -0.00007 -1.94723 D79 -2.72964 0.00000 0.00000 -0.00006 -0.00006 -2.72970 D80 0.39898 -0.00000 0.00000 -0.00006 -0.00006 0.39892 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D83 -3.13994 -0.00000 0.00000 -0.00003 -0.00003 -3.13997 D84 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11804 0.00000 0.00000 -0.00027 -0.00027 -3.11831 D86 0.02456 0.00000 0.00000 -0.00028 -0.00028 0.02428 D87 0.02615 -0.00000 0.00000 -0.00029 -0.00029 0.02585 D88 -3.11445 -0.00000 0.00000 -0.00030 -0.00030 -3.11475 D89 -3.13901 -0.00000 0.00000 -0.00002 -0.00002 -3.13904 D90 0.00428 -0.00000 0.00000 -0.00004 -0.00004 0.00424 D91 0.00158 -0.00000 0.00000 -0.00002 -0.00002 0.00157 D92 -3.13831 0.00000 0.00000 -0.00003 -0.00003 -3.13834 D93 3.13945 0.00000 0.00000 0.00002 0.00002 3.13947 D94 -0.00163 0.00000 0.00000 0.00001 0.00001 -0.00161 D95 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D96 3.14095 -0.00000 0.00000 0.00001 0.00001 3.14095 D97 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 0.00002 0.00002 3.13908 D100 -0.00166 -0.00000 0.00000 0.00002 0.00002 -0.00164 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00001 0.00001 3.14043 D104 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D105 0.00071 -0.00000 0.00000 -0.00001 -0.00001 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001160 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-8.705525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662810 5.297893 7.303292 2 9 0 -1.115649 7.886146 3.839651 3 9 0 3.871802 9.625157 3.880100 4 8 0 3.127824 5.626003 4.908709 5 1 0 3.270978 5.387748 3.971103 6 7 0 5.252103 7.466629 0.949539 7 7 0 4.356829 6.059041 2.460726 8 7 0 4.951663 7.099836 3.082356 9 7 0 2.052632 7.546180 8.478883 10 7 0 -0.381585 9.414847 15.449926 11 6 0 4.559898 6.325068 1.183006 12 6 0 5.477059 7.928162 2.168105 13 6 0 4.940452 7.187678 4.534618 14 6 0 3.542848 6.931933 5.064745 15 6 0 2.414084 8.001711 4.925871 16 6 0 1.062375 7.493972 4.595230 17 6 0 0.109762 8.335757 4.150932 18 6 0 0.327036 9.769010 4.246918 19 6 0 1.611652 10.168250 4.193121 20 6 0 2.643217 9.340748 4.359976 21 6 0 3.073799 7.582713 6.296106 22 6 0 2.299691 6.919857 7.366338 23 6 0 1.022762 5.519461 8.877784 24 6 0 1.327035 6.766070 9.352735 25 6 0 0.954269 7.320395 10.668148 26 6 0 0.240879 6.558425 11.603357 27 6 0 -0.105618 7.092154 12.834181 28 6 0 0.262456 8.406695 13.146042 29 6 0 0.975911 9.178301 12.222562 30 6 0 1.316872 8.633781 10.993493 31 6 0 -0.094389 8.965072 14.422160 32 1 0 4.195819 5.673668 0.401792 33 1 0 5.998611 8.836207 2.433894 34 1 0 0.841154 6.442008 4.726818 35 1 0 -0.510081 10.399646 4.541202 36 1 0 3.695155 8.382549 6.686648 37 1 0 0.469820 4.725202 9.357389 38 1 0 -0.047961 5.538483 11.374800 39 1 0 -0.657479 6.498992 13.554477 40 1 0 1.257892 10.195443 12.470467 41 1 0 1.868831 9.222031 10.270360 42 1 0 5.320213 8.165860 4.818377 43 1 0 5.591565 6.411219 4.945062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139621 0.000000 3 F 5.943324 5.282089 0.000000 4 O 2.826296 4.925261 4.195804 0.000000 5 H 3.701048 5.049928 4.280760 0.977938 0.000000 6 N 7.612924 7.005498 3.892642 4.855459 4.168507 7 N 5.593526 5.931927 3.868729 2.773192 1.977611 8 N 5.646225 6.164743 2.860026 2.972227 2.558480 9 N 2.566860 5.628149 5.364730 4.193955 5.144246 10 N 9.353957 11.733468 12.328682 11.738337 12.701264 11 C 6.848803 6.458061 4.317220 4.052207 3.211443 12 C 6.916426 6.801443 2.896130 4.281325 3.817237 13 C 4.688260 6.135731 2.740750 2.421651 2.518817 14 C 3.348988 4.910496 2.960583 1.379146 1.911667 15 C 3.677931 3.694894 2.419537 2.480667 2.911812 16 C 3.537921 2.338480 3.598089 2.802437 3.115066 17 C 4.645207 1.341893 3.986082 4.126220 4.326243 18 C 5.578225 2.406737 3.566597 5.044490 5.285671 19 C 5.778941 3.573669 2.345465 4.841781 5.065160 20 C 5.095977 4.063948 1.349293 3.786196 4.021382 21 C 2.868051 4.865976 3.262740 2.399271 3.203496 22 C 1.743663 5.003577 4.684446 2.898242 3.849464 23 C 1.713995 5.962951 7.067574 4.494018 5.398827 24 C 2.543326 6.133138 6.678319 4.928688 5.885631 25 C 3.989336 7.157724 7.739607 6.384860 7.345248 26 C 4.701212 7.992381 9.068470 7.349979 8.294775 27 C 6.077619 9.085822 10.119858 8.684346 9.636418 28 C 6.764864 9.422265 10.018468 9.154029 10.116558 29 C 6.303064 8.735988 8.842088 8.410826 9.366012 30 C 4.986522 7.592995 7.623047 7.025018 7.979299 31 C 8.198429 10.686279 11.282793 10.584791 11.547620 32 H 7.361253 6.702658 5.274266 4.631974 3.698252 33 H 7.418212 7.313786 2.690218 4.967045 4.657775 34 H 2.936381 2.588760 4.475958 2.434709 2.754381 35 H 6.195037 2.678911 4.498643 6.013075 6.304010 36 H 3.745100 5.612097 3.074409 3.328885 4.064841 37 H 2.443464 6.553680 8.098378 5.259961 6.107170 38 H 4.422872 7.964293 9.393401 7.204416 8.114974 39 H 6.775227 9.824051 11.130178 9.478394 10.416751 40 H 7.130894 9.244324 8.997341 9.030870 9.970237 41 H 4.923901 7.214273 6.708936 6.577522 7.506556 42 H 5.270354 6.515862 2.260045 3.356427 3.554594 43 H 4.715491 6.955865 3.797516 2.586098 2.716838 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184881 1.350372 0.000000 9 N 8.181318 6.613556 6.142159 0.000000 10 N 15.677857 14.227906 13.666002 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810718 15.411359 12 C 1.322317 2.198671 1.340902 7.190169 14.592488 13 C 3.609394 2.432173 1.454960 4.901557 12.346186 14 C 4.488025 2.864510 2.437790 3.775498 11.376204 15 C 4.914456 3.691229 3.263624 3.600285 10.980366 16 C 5.553884 4.179541 4.191741 4.008254 11.117518 17 C 6.119474 5.106644 5.110124 4.809297 11.361035 18 C 6.358455 5.761387 5.465151 5.082143 11.230982 19 C 5.574268 5.236677 4.669544 5.043557 11.456713 20 C 4.685050 4.160916 3.461637 4.531518 11.495299 21 C 5.774449 4.321792 3.753363 2.410111 9.954336 22 C 7.084561 5.388679 5.041613 1.300413 8.874604 23 C 9.194338 7.251605 7.177802 2.308104 7.767836 24 C 9.301110 7.561702 7.250310 1.377926 6.863755 25 C 10.627517 8.973862 8.577415 2.459727 5.388566 26 C 11.808516 10.038832 9.751517 3.744389 4.831428 27 C 13.041860 11.339724 10.985183 4.881885 3.509014 28 C 13.211169 11.681240 11.179192 5.072238 2.595966 29 C 12.177712 10.791378 10.181846 4.223539 3.509220 30 C 10.850313 9.416939 8.840293 2.836808 4.832661 31 C 14.571953 13.089472 12.551212 6.476534 1.158051 32 H 2.151853 2.100867 3.129005 8.563816 16.167726 33 H 2.153214 3.226271 2.128753 7.333268 14.507199 34 H 5.896962 4.200215 4.475856 4.094492 11.194548 35 H 7.396309 6.845147 6.545810 5.496826 10.953840 36 H 6.014766 4.867743 4.026796 2.570895 9.720107 37 H 10.053735 8.028196 8.068572 3.351863 7.735416 38 H 11.853037 9.956600 9.808094 4.102399 5.634195 39 H 13.955069 12.182289 11.894908 5.848330 3.488704 40 H 12.495276 11.265352 10.552884 4.856228 3.489182 41 H 10.070038 8.785501 8.104010 2.460011 5.650615 42 H 3.932107 3.305346 2.070267 4.945745 12.128491 43 H 4.146484 2.796521 2.086467 5.128359 12.452006 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481698 2.537054 0.000000 14 C 4.058395 3.622729 1.516489 0.000000 15 C 4.628681 4.122196 2.682959 1.561352 0.000000 16 C 5.024169 5.056569 3.890626 2.586325 1.481296 17 C 5.714470 5.736341 4.980047 3.819929 2.453979 18 C 6.258228 5.850891 5.294304 4.365695 2.817816 19 C 5.702893 4.905105 4.481220 3.868203 2.423780 20 C 4.781331 3.851021 3.153331 2.666163 1.471652 21 C 5.471193 4.789090 2.596784 1.469616 1.577443 22 C 6.610288 6.175271 3.881236 2.615897 2.671960 23 C 8.507052 8.406092 6.082297 4.783845 4.869800 24 C 8.797179 8.378070 6.037283 4.829513 4.722881 25 C 10.196035 9.647576 7.316246 6.184640 5.963974 26 C 11.282380 10.877396 8.511700 7.334573 7.169011 27 C 12.573994 12.067741 9.713635 8.584935 8.349704 28 C 12.880816 12.162902 9.875540 8.845523 8.506746 29 C 11.952309 11.086716 8.876072 7.929040 7.529568 30 C 10.587399 9.782255 7.545768 6.557538 6.198340 31 C 14.279608 13.501040 11.237092 10.243260 9.869144 32 H 1.080357 3.137544 4.463962 4.873677 5.390887 33 H 3.152846 1.080373 2.872349 4.071659 4.444679 34 H 5.138223 5.499753 4.170997 2.766473 2.224051 35 H 7.320133 6.898237 6.326539 5.359605 3.801158 36 H 5.938946 4.878409 2.758571 2.181296 2.210546 37 H 9.279485 9.328301 7.022070 5.721884 5.844144 38 H 11.212660 10.999984 8.625092 7.392727 7.329245 39 H 13.427754 13.012477 10.638091 9.481864 9.281460 40 H 12.381026 11.361364 9.251249 8.409295 7.941673 41 H 9.910310 8.963255 6.817052 5.928349 5.509088 42 H 4.145180 2.665528 1.087004 2.177682 2.912746 43 H 3.901900 3.166342 1.093298 2.117240 3.553367 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416163 1.452802 0.000000 19 C 2.759558 2.369701 1.346300 0.000000 20 C 2.442332 2.733514 2.358152 1.332939 0.000000 21 C 2.635656 3.735554 4.064944 3.639426 2.650412 22 C 3.088624 4.139975 4.662597 4.592903 3.875169 23 C 4.715986 5.577474 6.323576 6.626016 6.135038 24 C 4.820139 5.568162 6.007246 6.186877 5.769657 25 C 6.076360 6.649681 6.900820 7.104112 6.835744 26 C 7.117862 7.662555 8.026984 8.355923 8.122753 27 C 8.331025 8.774494 9.005211 9.331629 9.188276 28 C 8.636511 8.996686 9.003026 9.223785 9.150707 29 C 7.811571 8.161575 8.023769 8.115176 8.039064 30 C 6.503976 6.954608 6.912654 6.977574 6.801657 31 C 10.003539 10.292514 10.215648 10.439897 10.434709 32 H 5.542283 6.151311 6.820873 6.422878 5.614737 33 H 5.553323 6.154447 6.026935 4.910664 3.901670 34 H 1.082997 2.110181 3.400524 3.842314 3.432885 35 H 3.304312 2.190012 1.088609 2.162512 3.331275 36 H 3.477805 4.391706 4.383922 3.707747 2.727292 37 H 5.540340 6.346097 7.181733 7.589480 7.141502 38 H 7.142783 7.748154 8.297269 8.704342 8.420654 39 H 9.176928 9.611921 9.914280 10.307638 10.173938 40 H 8.327997 8.601819 8.287043 8.284946 8.272224 41 H 5.986958 6.428624 6.241648 6.155835 5.962081 42 H 4.316296 5.255773 5.275269 4.260743 2.959189 43 H 4.669935 5.863842 6.283106 5.524527 4.197287 21 22 23 24 25 21 C 0.000000 22 C 1.477842 0.000000 23 C 3.889579 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102583 4.724582 3.019858 2.507619 1.401478 27 C 7.286684 5.975994 4.404507 3.778795 2.422221 28 C 7.450116 6.306028 5.208860 4.267805 2.792600 29 C 6.486133 5.516871 4.957504 3.765375 2.422496 30 C 5.124157 4.130341 3.776468 2.486067 1.400826 31 C 8.830690 7.726522 6.622716 5.705710 4.230515 32 H 6.296532 7.324834 9.051768 9.462698 10.891162 33 H 5.004244 6.456269 8.791109 8.601131 9.774764 34 H 2.957800 3.053316 4.256124 4.662640 6.006976 35 H 4.884567 5.290098 6.706098 6.303072 7.011817 36 H 1.085515 2.132783 4.487764 3.915229 4.949037 37 H 4.931281 3.482703 1.080099 2.213591 2.947508 38 H 6.302174 4.846383 2.716965 2.736116 2.163108 39 H 8.232912 6.871321 5.064993 4.654489 3.406367 40 H 6.945978 6.153612 5.901480 4.635259 3.406823 41 H 4.464752 3.730816 4.045260 2.677185 2.147296 42 H 2.751385 4.143451 6.476905 6.202039 7.348203 43 H 3.088180 4.117976 6.093889 6.143265 7.421914 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428125 1.399003 0.000000 30 C 2.415946 2.790739 2.407661 1.386855 0.000000 31 C 3.721559 2.455529 1.437915 2.455451 3.722522 32 H 11.912154 13.231733 13.614577 12.742875 11.368145 33 H 11.064304 12.184798 12.158868 11.007387 9.758401 34 H 6.903671 8.188309 8.664769 7.980704 6.655929 35 H 8.074215 8.937370 8.866338 7.918532 6.934558 36 H 6.279608 7.341877 7.314902 6.218830 4.926283 37 H 2.908177 4.245194 5.286803 5.319345 4.321032 38 H 1.084412 2.132373 3.385307 3.874957 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874802 3.409083 2.155670 1.084227 2.150284 41 H 3.394393 3.874016 3.393341 2.147163 1.083337 42 H 8.626671 9.738871 9.746226 8.644070 7.374127 43 H 8.543091 9.754986 9.981853 9.051132 7.732806 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448412 4.169071 0.000000 34 H 10.061846 5.527203 6.130992 0.000000 35 H 9.993205 7.849527 7.017703 4.186070 0.000000 36 H 8.633547 6.862078 4.857739 3.968873 5.133773 37 H 6.629233 9.746044 9.767429 4.952524 7.507008 38 H 4.585856 11.765834 11.286090 6.767758 8.398960 39 H 2.674228 14.043817 13.169415 8.954145 9.822218 40 H 2.674245 13.218577 11.182787 8.615454 8.126541 41 H 4.599750 10.742178 8.866462 6.286137 6.314211 42 H 11.053927 5.194372 2.568141 4.800211 6.249716 43 H 11.343175 4.809718 3.514573 4.755521 7.300735 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639156 2.235949 0.000000 39 H 8.346274 4.693899 2.458675 0.000000 40 H 6.532947 6.343173 4.959135 4.302032 0.000000 41 H 4.108915 4.797105 4.296791 4.958085 2.482186 42 H 2.485599 7.481114 8.871702 10.715909 8.898098 43 H 3.242781 6.967320 8.596944 10.638622 9.472739 41 42 43 41 H 0.000000 42 H 6.538475 0.000000 43 H 7.079422 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276374 0.0637318 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3644087758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000148 -0.000127 0.000077 Rot= 1.000000 0.000002 -0.000002 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3060 1122. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2326 1501. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000842 -0.000000341 -0.000000708 2 9 0.000000680 0.000002427 0.000000049 3 9 0.000000889 0.000001201 0.000000990 4 8 -0.000000223 -0.000000041 -0.000001084 5 1 -0.000000394 0.000001474 -0.000000676 6 7 0.000000434 0.000002767 -0.000000161 7 7 0.000000132 0.000001663 -0.000000846 8 7 0.000000674 0.000001220 0.000000290 9 7 0.000000051 -0.000000453 0.000000068 10 7 -0.000000264 -0.000003301 0.000001070 11 6 0.000000335 0.000002273 -0.000000205 12 6 -0.000000293 0.000001477 -0.000000421 13 6 0.000000358 0.000000349 -0.000000365 14 6 0.000000099 0.000001879 0.000000200 15 6 -0.000000162 -0.000000061 0.000000233 16 6 0.000000008 0.000001642 -0.000000352 17 6 -0.000000199 0.000000893 0.000000164 18 6 0.000000849 0.000002716 0.000001001 19 6 0.000000627 0.000001008 0.000001552 20 6 0.000000188 0.000000974 0.000000780 21 6 0.000000693 0.000000608 -0.000000325 22 6 -0.000000412 -0.000000263 -0.000000321 23 6 -0.000000477 -0.000000747 -0.000001062 24 6 -0.000000608 -0.000001206 -0.000000271 25 6 -0.000000384 -0.000001799 -0.000000512 26 6 -0.000000485 -0.000001920 -0.000000564 27 6 -0.000000638 -0.000002732 -0.000000414 28 6 -0.000000158 -0.000002024 0.000000699 29 6 0.000000100 -0.000002198 0.000000471 30 6 0.000000083 -0.000001371 0.000000713 31 6 -0.000000115 -0.000003807 -0.000000336 32 1 0.000000050 0.000002674 -0.000000641 33 1 0.000000620 0.000001163 0.000000925 34 1 -0.000000011 0.000001258 -0.000000568 35 1 0.000000557 0.000001369 0.000001106 36 1 0.000000149 -0.000000314 0.000000545 37 1 -0.000000688 -0.000000896 -0.000001468 38 1 -0.000000652 -0.000001658 -0.000001102 39 1 -0.000000570 -0.000002607 -0.000000715 40 1 0.000000118 -0.000002486 0.000001114 41 1 0.000000036 -0.000001540 0.000000821 42 1 0.000000243 0.000000330 0.000000560 43 1 -0.000000397 0.000000401 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003807 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000199 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 115 193 208 DE= 1.03D-10 DEPred=-8.71D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.90240597D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.12580 0.31183 0.56238 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017568 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 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95053 -0.00000 -0.00001 -0.00000 -0.00001 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79924 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71727 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03163 0.00000 0.00001 0.00000 0.00001 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07656 0.00000 -0.00001 0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00001 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18066 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15237 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12856 A43 2.08576 0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12837 -0.00000 -0.00001 -0.00000 -0.00001 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09337 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13790 -0.00000 -0.00003 0.00000 -0.00003 3.13788 D5 -0.89812 -0.00000 0.00000 -0.00000 0.00000 -0.89812 D6 1.64377 -0.00000 0.00000 -0.00000 0.00000 1.64377 D7 2.86325 -0.00000 0.00001 -0.00000 0.00001 2.86325 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13147 -0.00000 -0.00001 -0.00000 -0.00001 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13360 0.00000 -0.00001 -0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00001 3.13439 D18 -3.13682 0.00000 0.00001 0.00000 0.00001 -3.13681 D19 0.00035 0.00000 0.00002 0.00000 0.00002 0.00037 D20 -0.82762 -0.00000 -0.00002 -0.00000 -0.00002 -0.82764 D21 -2.98103 -0.00000 -0.00002 -0.00000 -0.00002 -2.98106 D22 1.22522 -0.00000 -0.00002 -0.00000 -0.00002 1.22520 D23 2.30574 -0.00000 -0.00003 -0.00000 -0.00004 2.30570 D24 0.15232 -0.00000 -0.00003 -0.00000 -0.00004 0.15228 D25 -1.92461 -0.00000 -0.00003 -0.00000 -0.00004 -1.92464 D26 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 -0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13971 0.00000 0.00002 -0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00001 1.20838 D31 -1.29079 0.00000 -0.00001 0.00000 -0.00001 -1.29080 D32 -2.59488 0.00000 -0.00001 -0.00000 -0.00001 -2.59489 D33 -2.96568 0.00000 -0.00001 0.00000 -0.00001 -2.96569 D34 0.81833 0.00000 -0.00001 0.00000 -0.00001 0.81833 D35 -0.48576 0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 0.00000 -0.00001 -0.86349 D37 2.92053 -0.00000 -0.00001 0.00000 -0.00001 2.92052 D38 1.61644 -0.00000 -0.00001 -0.00000 -0.00001 1.61643 D39 -0.03986 -0.00000 0.00001 -0.00000 0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00001 -0.00000 -0.00001 -2.55995 D41 2.45051 -0.00000 0.00001 -0.00000 0.00001 2.45052 D42 -0.06957 -0.00000 -0.00001 -0.00000 -0.00001 -0.06958 D43 0.07451 -0.00000 -0.00002 -0.00000 -0.00002 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66976 D45 -2.39751 -0.00000 -0.00002 0.00000 -0.00002 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86864 0.00000 -0.00003 -0.00000 -0.00003 -2.86868 D48 0.28800 0.00000 -0.00003 -0.00000 -0.00003 0.28797 D49 -0.27980 -0.00000 -0.00002 -0.00000 -0.00002 -0.27982 D50 2.87683 0.00000 -0.00001 -0.00000 -0.00001 2.87683 D51 2.30133 -0.00000 -0.00004 -0.00000 -0.00004 2.30129 D52 -0.82522 -0.00000 -0.00003 -0.00000 -0.00003 -0.82525 D53 0.05972 0.00000 0.00004 0.00000 0.00004 0.05977 D54 3.06507 0.00000 0.00004 0.00000 0.00004 3.06511 D55 -2.48639 -0.00000 0.00002 0.00000 0.00002 -2.48637 D56 0.51896 0.00000 0.00002 0.00000 0.00002 0.51898 D57 1.22664 -0.00000 0.00004 0.00000 0.00004 1.22668 D58 -2.05120 0.00000 0.00004 0.00000 0.00004 -2.05116 D59 -0.20719 -0.00000 0.00001 0.00000 0.00001 -0.20718 D60 -2.55910 0.00000 0.00002 0.00000 0.00002 -2.55908 D61 2.32201 -0.00000 -0.00001 -0.00000 -0.00001 2.32200 D62 -0.02989 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21030 -0.00000 0.00001 -0.00000 0.00001 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83434 -0.00000 0.00000 0.00000 0.00000 -2.83434 D68 0.50653 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74812 0.00000 -0.00001 -0.00000 -0.00002 2.74810 D74 -0.25172 -0.00000 -0.00001 -0.00000 -0.00001 -0.25173 D75 -0.11260 0.00000 0.00006 -0.00000 0.00006 -0.11253 D76 3.01602 0.00000 0.00007 -0.00000 0.00006 3.01608 D77 1.20734 0.00000 0.00005 -0.00000 0.00005 1.20739 D78 -1.94723 0.00000 0.00005 -0.00000 0.00005 -1.94718 D79 -2.72970 -0.00000 0.00005 -0.00000 0.00004 -2.72966 D80 0.39892 0.00000 0.00005 -0.00000 0.00004 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13708 -0.00000 -0.00002 0.00000 -0.00002 -3.13710 D83 -3.13997 -0.00000 0.00003 -0.00000 0.00003 -3.13994 D84 -0.00084 -0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11831 0.00000 0.00024 0.00000 0.00024 -3.11807 D86 0.02428 0.00000 0.00024 0.00000 0.00024 0.02452 D87 0.02585 0.00000 0.00026 0.00000 0.00026 0.02611 D88 -3.11475 0.00000 0.00026 -0.00000 0.00026 -3.11449 D89 -3.13904 0.00000 0.00002 -0.00000 0.00002 -3.13902 D90 0.00424 0.00000 0.00003 -0.00000 0.00003 0.00427 D91 0.00157 0.00000 0.00001 -0.00000 0.00001 0.00158 D92 -3.13834 0.00000 0.00003 0.00000 0.00003 -3.13831 D93 3.13947 -0.00000 -0.00002 0.00000 -0.00001 3.13946 D94 -0.00161 -0.00000 -0.00001 0.00000 -0.00001 -0.00162 D95 -0.00115 -0.00000 -0.00001 0.00000 -0.00001 -0.00116 D96 3.14095 0.00000 -0.00001 0.00000 -0.00001 3.14095 D97 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D98 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13908 0.00000 -0.00002 -0.00000 -0.00002 3.13906 D100 -0.00164 0.00000 -0.00001 0.00000 -0.00001 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00001 -0.00000 -0.00001 3.14042 D104 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D105 0.00071 -0.00000 0.00001 -0.00000 0.00001 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00001 0.00000 0.00001 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000975 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-1.263170D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662841 5.297855 7.303292 2 9 0 -1.115641 7.886356 3.839826 3 9 0 3.871885 9.625129 3.880112 4 8 0 3.127789 5.625981 4.908670 5 1 0 3.270917 5.387741 3.971057 6 7 0 5.252039 7.466609 0.949493 7 7 0 4.356791 6.059000 2.460677 8 7 0 4.951653 7.099776 3.082312 9 7 0 2.052675 7.546142 8.478881 10 7 0 -0.381761 9.414904 15.449822 11 6 0 4.559830 6.325049 1.182957 12 6 0 5.477031 7.928116 2.168062 13 6 0 4.940470 7.187596 4.534576 14 6 0 3.542866 6.931893 5.064727 15 6 0 2.414142 8.001715 4.925904 16 6 0 1.062398 7.494048 4.595293 17 6 0 0.109803 8.335895 4.151075 18 6 0 0.327146 9.769136 4.247118 19 6 0 1.611778 10.168316 4.193279 20 6 0 2.643313 9.340761 4.360046 21 6 0 3.073870 7.582659 6.296116 22 6 0 2.299741 6.919813 7.366341 23 6 0 1.022781 5.519434 8.877777 24 6 0 1.327062 6.766042 9.352728 25 6 0 0.954270 7.320379 10.668126 26 6 0 0.241108 6.558322 11.603439 27 6 0 -0.105435 7.092070 12.834242 28 6 0 0.262368 8.406717 13.145980 29 6 0 0.975603 9.178407 12.222400 30 6 0 1.316609 8.633868 10.993352 31 6 0 -0.094526 8.965112 14.422075 32 1 0 4.195725 5.673667 0.401741 33 1 0 5.998603 8.836148 2.433856 34 1 0 0.841138 6.442087 4.726845 35 1 0 -0.509930 10.399794 4.541470 36 1 0 3.695263 8.382460 6.686668 37 1 0 0.469804 4.725192 9.357370 38 1 0 -0.047502 5.538292 11.374984 39 1 0 -0.657117 6.498840 13.554619 40 1 0 1.257376 10.195630 12.470210 41 1 0 1.868397 9.222184 10.270143 42 1 0 5.320271 8.165759 4.818344 43 1 0 5.591560 6.411106 4.944997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943343 5.282080 0.000000 4 O 2.826297 4.925284 4.195806 0.000000 5 H 3.701050 5.049969 4.280758 0.977937 0.000000 6 N 7.612922 7.005538 3.892629 4.855453 4.168499 7 N 5.593534 5.932015 3.868747 2.773197 1.977615 8 N 5.646226 6.164787 2.860033 2.972227 2.558478 9 N 2.566861 5.628038 5.364735 4.193959 5.144247 10 N 9.353954 11.733160 12.328662 11.738346 12.701265 11 C 6.848807 6.458143 4.317226 4.052205 3.211440 12 C 6.916422 6.801461 2.896111 4.281319 3.817229 13 C 4.688257 6.135750 2.740759 2.421652 2.518817 14 C 3.348991 4.910506 2.960589 1.379148 1.911668 15 C 3.677945 3.694894 2.419539 2.480665 2.911813 16 C 3.537944 2.338481 3.598084 2.802448 3.115084 17 C 4.645221 1.341892 3.986076 4.126236 4.326276 18 C 5.578229 2.406737 3.566596 5.044501 5.285700 19 C 5.778942 3.573665 2.345466 4.841785 5.065178 20 C 5.095989 4.063946 1.349293 3.786198 4.021388 21 C 2.868054 4.865963 3.262757 2.399271 3.203497 22 C 1.743664 5.003533 4.684459 2.898243 3.849465 23 C 1.713995 5.962895 7.067586 4.494021 5.398829 24 C 2.543326 6.133024 6.678325 4.928692 5.885632 25 C 3.989335 7.157552 7.739605 6.384866 7.345249 26 C 4.701210 7.992380 9.068496 7.349975 8.294773 27 C 6.077616 9.085754 10.119876 8.684345 9.636417 28 C 6.764861 9.422005 10.018455 9.154038 10.116560 29 C 6.303063 8.735573 8.842046 8.410843 9.366016 30 C 4.986522 7.592598 7.623006 7.025035 7.979303 31 C 8.198426 10.685990 11.282775 10.584800 11.547621 32 H 7.361259 6.702763 5.274276 4.631972 3.698249 33 H 7.418204 7.313776 2.690181 4.967036 4.657765 34 H 2.936416 2.588765 4.475951 2.434720 2.754393 35 H 6.195028 2.678910 4.498645 6.013080 6.304035 36 H 3.745097 5.612079 3.074439 3.328886 4.064844 37 H 2.443465 6.553617 8.098388 5.259966 6.107173 38 H 4.422868 7.964480 9.393452 7.204400 8.114968 39 H 6.775224 9.824085 11.130212 9.478388 10.416748 40 H 7.130894 9.243780 8.997272 9.030893 9.970242 41 H 4.923903 7.213730 6.708861 6.577548 7.506563 42 H 5.270354 6.515868 2.260058 3.356428 3.554593 43 H 4.715476 6.955883 3.797526 2.586099 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613571 6.142171 0.000000 10 N 15.677854 14.227926 13.666032 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411358 12 C 1.322316 2.198671 1.340903 7.190170 14.592503 13 C 3.609396 2.432173 1.454960 4.901577 12.346240 14 C 4.488022 2.864524 2.437793 3.775502 11.376214 15 C 4.914452 3.691256 3.263631 3.600257 10.980302 16 C 5.553890 4.179590 4.191761 4.008194 11.117378 17 C 6.119508 5.106722 5.110162 4.809196 11.360791 18 C 6.358501 5.761469 5.465191 5.082025 11.230700 19 C 5.574305 5.236745 4.669577 5.043468 11.456508 20 C 4.685059 4.160958 3.461654 4.531480 11.495203 21 C 5.774449 4.321808 3.753369 2.410111 9.954338 22 C 7.084560 5.388692 5.041620 1.300413 8.874604 23 C 9.194335 7.251616 7.177808 2.308104 7.767832 24 C 9.301107 7.561715 7.250321 1.377926 6.863753 25 C 10.627513 8.973877 8.577431 2.459728 5.388565 26 C 11.808513 10.038839 9.751514 3.744387 4.831427 27 C 13.041858 11.339733 10.985187 4.881884 3.509013 28 C 13.211166 11.681258 11.179217 5.072238 2.595965 29 C 12.177708 10.791403 10.181890 4.223542 3.509220 30 C 10.850309 9.416964 8.840336 2.836813 4.832661 31 C 14.571950 13.089491 12.551240 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563820 16.167714 33 H 2.153213 3.226270 2.128752 7.333266 14.507219 34 H 5.896955 4.200249 4.475866 4.094452 11.194435 35 H 7.396362 6.845230 6.545850 5.496680 10.953474 36 H 6.014775 4.867761 4.026807 2.570904 9.720131 37 H 10.053732 8.028206 8.068580 3.351863 7.735408 38 H 11.853034 9.956597 9.808068 4.102392 5.634196 39 H 13.955067 12.182294 11.894900 5.848328 3.488703 40 H 12.495271 11.265382 10.552944 4.856233 3.489182 41 H 10.070034 8.785534 8.104073 2.460020 5.650614 42 H 3.932109 3.305348 2.070268 4.945769 12.128556 43 H 4.146493 2.796512 2.086467 5.128386 12.452097 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622723 1.516490 0.000000 15 C 4.628697 4.122183 2.682957 1.561348 0.000000 16 C 5.024203 5.056565 3.890635 2.586331 1.481297 17 C 5.714540 5.736354 4.980061 3.819935 2.453979 18 C 6.258309 5.850910 5.294312 4.365694 2.817815 19 C 5.702960 4.905118 4.481224 3.868198 2.423776 20 C 4.781365 3.851015 3.153333 2.666161 1.471651 21 C 5.471202 4.789087 2.596785 1.469616 1.577444 22 C 6.610293 6.175269 3.881243 2.615900 2.671953 23 C 8.507054 8.406091 6.082306 4.783849 4.869795 24 C 8.797182 8.378071 6.037302 4.829518 4.722859 25 C 10.196037 9.647580 7.316274 6.184645 5.963939 26 C 11.282385 10.877388 8.511687 7.334570 7.169026 27 C 12.573999 12.067737 9.713636 8.584935 8.349702 28 C 12.880816 12.162913 9.875585 8.845531 8.506692 29 C 11.952306 11.086739 8.876155 7.929057 7.529465 30 C 10.587396 9.782277 7.545850 6.557555 6.198235 31 C 14.279608 13.501053 11.237143 10.243269 9.869084 32 H 1.080357 3.137543 4.463961 4.873684 5.390909 33 H 3.152845 1.080373 2.872350 4.071648 4.444653 34 H 5.138239 5.499741 4.171003 2.766479 2.224051 35 H 7.320220 6.898258 6.326541 5.359598 3.801154 36 H 5.938960 4.878414 2.758576 2.181299 2.210549 37 H 9.279487 9.328301 7.022082 5.721890 5.844138 38 H 11.212667 10.999961 8.625036 7.392713 7.329310 39 H 13.427760 13.012466 10.638070 9.481859 9.281486 40 H 12.381020 11.361398 9.251364 8.409317 7.941532 41 H 9.910305 8.963290 6.817177 5.928375 5.508926 42 H 4.145181 2.665529 1.087004 2.177683 2.912742 43 H 3.901898 3.166354 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735540 4.064920 3.639404 2.650409 22 C 3.088603 4.139933 4.662545 4.592862 3.875156 23 C 4.715966 5.577427 6.323518 6.625974 6.135026 24 C 4.820086 5.568065 6.007135 6.186796 5.769624 25 C 6.076279 6.649538 6.900656 7.103992 6.835692 26 C 7.117880 7.662554 8.026967 8.355912 8.122764 27 C 8.331009 8.774441 9.005138 9.331578 9.188265 28 C 8.636392 8.996477 9.002785 9.223610 9.150626 29 C 7.811361 8.161232 8.023377 8.114888 8.038919 30 C 6.503766 6.954273 6.912275 6.977295 6.801513 31 C 10.003407 10.292283 10.215382 10.439704 10.434620 32 H 5.542328 6.151400 6.820975 6.422960 5.614779 33 H 5.553302 6.154434 6.026923 4.910649 3.901643 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391688 4.383890 3.707719 2.727289 37 H 5.540317 6.346045 7.181672 7.589436 7.141489 38 H 7.142904 7.748302 8.297403 8.704437 8.420725 39 H 9.176966 9.611950 9.914293 10.307649 10.173963 40 H 8.327718 8.601368 8.286523 8.284559 8.272024 41 H 5.986653 6.428153 6.241109 6.155427 5.961862 42 H 4.316299 5.255775 5.275265 4.260736 2.959185 43 H 4.669942 5.863854 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208856 4.267804 2.792600 29 C 6.486137 5.516874 4.957500 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296544 7.324840 9.051770 9.462699 10.891160 33 H 5.004233 6.456263 8.791104 8.601129 9.774767 34 H 2.957805 3.053307 4.256115 4.662602 6.006915 35 H 4.884533 5.290030 6.706018 6.302928 7.011605 36 H 1.085515 2.132786 4.487765 3.915235 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143461 6.476917 6.202061 7.348237 43 H 3.088174 4.117981 6.093897 6.143291 7.421958 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231739 13.614569 12.742855 11.368127 33 H 11.064290 12.184790 12.158882 11.007419 9.758430 34 H 6.903702 8.188307 8.664674 7.980531 6.655756 35 H 8.074180 8.937266 8.866025 7.918035 6.934084 36 H 6.279594 7.341871 7.314921 6.218875 4.926330 37 H 2.908177 4.245191 5.286796 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626660 9.738876 9.746279 8.644168 7.374222 43 H 8.543060 9.754981 9.981927 9.051277 7.732947 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061740 5.527227 6.130968 0.000000 35 H 9.992859 7.849639 7.017694 4.186072 0.000000 36 H 8.633568 6.862094 4.857738 3.968877 5.133728 37 H 6.629225 9.746044 9.767427 4.952513 7.506923 38 H 4.585855 11.765856 11.286054 6.767886 8.399105 39 H 2.674226 14.043831 13.169396 8.954194 9.822218 40 H 2.674246 13.218547 11.182836 8.615221 8.125883 41 H 4.599750 10.742150 8.866511 6.285885 6.313549 42 H 11.053987 5.194373 2.568140 4.800214 6.249706 43 H 11.343259 4.809713 3.514590 4.755529 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639118 2.235957 0.000000 39 H 8.346256 4.693898 2.458677 0.000000 40 H 6.533011 6.343164 4.959136 4.302033 0.000000 41 H 4.108998 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481129 8.871646 10.715890 8.898233 43 H 3.242776 6.967333 8.596835 10.638574 9.472941 41 42 43 41 H 0.000000 42 H 6.538622 0.000000 43 H 7.079639 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667238966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000138 0.000115 -0.000071 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2456 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000459 -0.000000100 -0.000001105 2 9 0.000000269 0.000002092 -0.000000044 3 9 0.000000467 0.000001065 0.000001083 4 8 -0.000000265 0.000000806 -0.000000837 5 1 -0.000000225 0.000001171 -0.000001000 6 7 0.000000327 0.000002215 0.000000120 7 7 0.000000032 0.000001741 -0.000000574 8 7 0.000000139 0.000001249 -0.000000055 9 7 -0.000000118 -0.000000710 0.000000022 10 7 -0.000000196 -0.000003580 0.000000684 11 6 0.000000120 0.000002241 -0.000000462 12 6 0.000000345 0.000001631 0.000000425 13 6 0.000000061 0.000000600 -0.000000035 14 6 0.000000027 0.000000570 -0.000000249 15 6 0.000000255 0.000000997 0.000000228 16 6 0.000000145 0.000001273 -0.000000120 17 6 0.000000229 0.000001747 0.000000208 18 6 0.000000602 0.000001615 0.000000917 19 6 0.000000704 0.000001307 0.000001216 20 6 0.000000566 0.000001179 0.000000816 21 6 0.000000032 0.000000110 0.000000030 22 6 -0.000000153 -0.000000261 -0.000000336 23 6 -0.000000511 -0.000000693 -0.000001047 24 6 -0.000000325 -0.000001038 -0.000000446 25 6 -0.000000275 -0.000001547 -0.000000215 26 6 -0.000000472 -0.000001849 -0.000000589 27 6 -0.000000475 -0.000002451 -0.000000420 28 6 -0.000000230 -0.000002590 0.000000232 29 6 -0.000000018 -0.000002284 0.000000635 30 6 -0.000000074 -0.000001782 0.000000440 31 6 -0.000000233 -0.000003080 0.000000597 32 1 0.000000050 0.000002696 -0.000000787 33 1 0.000000523 0.000001415 0.000000828 34 1 -0.000000092 0.000001244 -0.000000623 35 1 0.000000673 0.000001633 0.000001163 36 1 0.000000167 -0.000000178 0.000000480 37 1 -0.000000680 -0.000000834 -0.000001477 38 1 -0.000000686 -0.000001689 -0.000001110 39 1 -0.000000646 -0.000002608 -0.000000689 40 1 0.000000152 -0.000002460 0.000001194 41 1 0.000000105 -0.000001543 0.000000773 42 1 0.000000243 0.000000393 0.000000473 43 1 -0.000000103 0.000000286 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -9.64D-11 DEPred=-1.26D-10 R= 7.63D-01 Trust test= 7.63D-01 RLast= 5.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.12667977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64663 0.35337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 -0.00000 0.00001 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00001 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00001 0.00000 0.00001 3.13789 D5 -0.89812 0.00000 -0.00000 0.00001 0.00001 -0.89811 D6 1.64377 0.00000 -0.00000 0.00001 0.00001 1.64378 D7 2.86325 -0.00000 -0.00000 0.00001 0.00001 2.86326 D8 -0.00670 0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00001 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00001 0.00001 0.00000 0.00037 D20 -0.82764 -0.00000 0.00001 -0.00002 -0.00001 -0.82765 D21 -2.98106 -0.00000 0.00001 -0.00002 -0.00001 -2.98107 D22 1.22520 -0.00000 0.00001 -0.00002 -0.00001 1.22519 D23 2.30570 -0.00000 0.00001 -0.00003 -0.00001 2.30569 D24 0.15228 -0.00000 0.00001 -0.00002 -0.00001 0.15227 D25 -1.92464 -0.00000 0.00001 -0.00002 -0.00001 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 -0.00001 0.00001 0.00000 -3.13970 D30 1.20838 -0.00000 0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00001 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 0.00000 -0.00001 -0.00001 -2.96569 D34 0.81833 -0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48577 D36 -0.86349 -0.00000 0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 -0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61643 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 -0.00000 0.00001 0.00000 -0.03985 D40 -2.55995 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 -0.00000 0.00001 0.00001 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00001 -0.00001 -0.00000 0.07449 D44 2.66976 0.00000 0.00000 -0.00000 -0.00000 2.66976 D45 -2.39752 -0.00000 0.00001 -0.00001 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 0.00001 -0.00002 -0.00001 -2.86869 D48 0.28797 -0.00000 0.00001 -0.00002 -0.00001 0.28796 D49 -0.27982 -0.00000 0.00001 -0.00001 -0.00001 -0.27983 D50 2.87683 -0.00000 0.00000 -0.00001 -0.00000 2.87682 D51 2.30129 -0.00000 0.00001 -0.00003 -0.00001 2.30128 D52 -0.82525 0.00000 0.00001 -0.00002 -0.00001 -0.82526 D53 0.05977 0.00000 -0.00001 0.00003 0.00002 0.05978 D54 3.06511 0.00000 -0.00001 0.00003 0.00001 3.06512 D55 -2.48637 0.00000 -0.00001 0.00002 0.00001 -2.48635 D56 0.51898 0.00000 -0.00001 0.00001 0.00001 0.51898 D57 1.22668 0.00000 -0.00002 0.00003 0.00002 1.22670 D58 -2.05116 0.00000 -0.00001 0.00003 0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00001 0.00000 -0.20718 D60 -2.55908 0.00000 -0.00001 0.00001 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00001 0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00001 -0.00001 -0.00001 2.74809 D74 -0.25173 0.00000 0.00000 -0.00001 -0.00000 -0.25174 D75 -0.11253 0.00000 -0.00002 0.00003 0.00001 -0.11253 D76 3.01608 0.00000 -0.00002 0.00003 0.00001 3.01609 D77 1.20739 0.00000 -0.00002 0.00003 0.00001 1.20740 D78 -1.94718 0.00000 -0.00002 0.00003 0.00001 -1.94717 D79 -2.72966 -0.00000 -0.00002 0.00002 0.00001 -2.72965 D80 0.39896 0.00000 -0.00002 0.00003 0.00001 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 0.00001 -0.00001 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00001 -0.00000 -0.00001 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11807 -0.00000 -0.00008 -0.00001 -0.00010 -3.11816 D86 0.02452 -0.00000 -0.00009 -0.00001 -0.00010 0.02443 D87 0.02611 -0.00000 -0.00009 -0.00001 -0.00010 0.02601 D88 -3.11449 -0.00000 -0.00009 -0.00001 -0.00010 -3.11458 D89 -3.13902 0.00000 -0.00001 0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 -0.00001 0.00000 -0.00001 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00001 -0.00000 -0.00001 -3.13832 D93 3.13946 -0.00000 0.00001 -0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00001 0.00000 0.00001 3.13907 D100 -0.00166 0.00000 0.00001 0.00000 0.00001 -0.00165 D101 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.507823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662891 5.297845 7.303304 2 9 0 -1.115656 7.886326 3.839876 3 9 0 3.871854 9.625135 3.880084 4 8 0 3.127811 5.625986 4.908672 5 1 0 3.270945 5.387740 3.971061 6 7 0 5.252015 7.466608 0.949478 7 7 0 4.356813 6.058990 2.460678 8 7 0 4.951652 7.099787 3.082301 9 7 0 2.052687 7.546144 8.478880 10 7 0 -0.381795 9.414915 15.449803 11 6 0 4.559837 6.325034 1.182956 12 6 0 5.477003 7.928132 2.168041 13 6 0 4.940474 7.187619 4.534564 14 6 0 3.542876 6.931902 5.064724 15 6 0 2.414142 8.001712 4.925906 16 6 0 1.062398 7.494033 4.595309 17 6 0 0.109789 8.335874 4.151109 18 6 0 0.327121 9.769117 4.247154 19 6 0 1.611749 10.168306 4.193297 20 6 0 2.643294 9.340760 4.360044 21 6 0 3.073882 7.582665 6.296115 22 6 0 2.299764 6.919813 7.366344 23 6 0 1.022824 5.519423 8.877786 24 6 0 1.327083 6.766038 9.352730 25 6 0 0.954278 7.320380 10.668123 26 6 0 0.241023 6.558358 11.603394 27 6 0 -0.105529 7.092108 12.834193 28 6 0 0.262355 8.406723 13.145969 29 6 0 0.975681 9.178378 12.222430 30 6 0 1.316697 8.633837 10.993386 31 6 0 -0.094550 8.965121 14.422059 32 1 0 4.195743 5.673635 0.401747 33 1 0 5.998553 8.836181 2.433823 34 1 0 0.841150 6.442070 4.726860 35 1 0 -0.509955 10.399767 4.541522 36 1 0 3.695269 8.382473 6.686662 37 1 0 0.469867 4.725171 9.357386 38 1 0 -0.047660 5.538355 11.374906 39 1 0 -0.657286 6.498905 13.554536 40 1 0 1.257516 10.195577 12.470269 41 1 0 1.868555 9.222127 10.270209 42 1 0 5.320263 8.165790 4.818323 43 1 0 5.591578 6.411142 4.944988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139639 0.000000 3 F 5.943349 5.282076 0.000000 4 O 2.826292 4.925290 4.195806 0.000000 5 H 3.701048 5.049991 4.280757 0.977937 0.000000 6 N 7.612914 7.005556 3.892626 4.855446 4.168489 7 N 5.593530 5.932054 3.868758 2.773195 1.977610 8 N 5.646221 6.164803 2.860036 2.972224 2.558471 9 N 2.566860 5.628008 5.364746 4.193958 5.144248 10 N 9.353954 11.733096 12.328671 11.738346 12.701266 11 C 6.848801 6.458180 4.317232 4.052200 3.211432 12 C 6.916414 6.801466 2.896103 4.281313 3.817220 13 C 4.688253 6.135756 2.740763 2.421653 2.518815 14 C 3.348989 4.910509 2.960592 1.379147 1.911669 15 C 3.677947 3.694895 2.419540 2.480664 2.911818 16 C 3.537947 2.338481 3.598081 2.802450 3.115097 17 C 4.645221 1.341893 3.986073 4.126240 4.326293 18 C 5.578226 2.406737 3.566595 5.044503 5.285715 19 C 5.778940 3.573664 2.345466 4.841785 5.065188 20 C 5.095991 4.063946 1.349293 3.786198 4.021395 21 C 2.868053 4.865958 3.262767 2.399271 3.203498 22 C 1.743664 5.003521 4.684468 2.898242 3.849465 23 C 1.713995 5.962874 7.067593 4.494018 5.398827 24 C 2.543326 6.132990 6.678334 4.928691 5.885631 25 C 3.989335 7.157505 7.739614 6.384865 7.345249 26 C 4.701210 7.992264 9.068494 7.349977 8.294774 27 C 6.077617 9.085640 10.119875 8.684347 9.636417 28 C 6.764862 9.421947 10.018465 9.154037 10.116560 29 C 6.303063 8.735577 8.842067 8.410839 9.366016 30 C 4.986522 7.592616 7.623029 7.025030 7.979303 31 C 8.198426 10.685928 11.282785 10.584799 11.547622 32 H 7.361253 6.702813 5.274285 4.631967 3.698242 33 H 7.418196 7.313767 2.690162 4.967030 4.657756 34 H 2.936422 2.588766 4.475947 2.434721 2.754405 35 H 6.195023 2.678912 4.498645 6.013080 6.304050 36 H 3.745096 5.612072 3.074455 3.328886 4.064845 37 H 2.443464 6.553603 8.098395 5.259961 6.107170 38 H 4.422870 7.964311 9.393441 7.204407 8.114970 39 H 6.775225 9.823933 11.130204 9.478392 10.416749 40 H 7.130894 9.243823 8.997303 9.030887 9.970242 41 H 4.923903 7.213810 6.708899 6.577540 7.506562 42 H 5.270352 6.515867 2.260060 3.356429 3.554591 43 H 4.715471 6.955892 3.797529 2.586105 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181316 6.613575 6.142174 0.000000 10 N 15.677856 14.227930 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592507 13 C 3.609396 2.432173 1.454960 4.901579 12.346248 14 C 4.488019 2.864528 2.437793 3.775503 11.376216 15 C 4.914452 3.691271 3.263633 3.600252 10.980293 16 C 5.553893 4.179613 4.191768 4.008181 11.117353 17 C 6.119523 5.106757 5.110176 4.809171 11.360743 18 C 6.358521 5.761506 5.465207 5.081997 11.230645 19 C 5.574322 5.236775 4.669590 5.043449 11.456472 20 C 4.685065 4.160979 3.461662 4.531475 11.495191 21 C 5.774449 4.321813 3.753371 2.410111 9.954339 22 C 7.084557 5.388694 5.041619 1.300413 8.874605 23 C 9.194328 7.251613 7.177805 2.308104 7.767833 24 C 9.301104 7.561716 7.250322 1.377926 6.863754 25 C 10.627512 8.973879 8.577433 2.459728 5.388565 26 C 11.808510 10.038842 9.751523 3.744388 4.831427 27 C 13.041855 11.339737 10.985196 4.881884 3.509013 28 C 13.211166 11.681261 11.179221 5.072238 2.595965 29 C 12.177711 10.791405 10.181888 4.223541 3.509221 30 C 10.850311 9.416966 8.840332 2.836811 4.832661 31 C 14.571951 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100867 3.129006 8.563823 16.167716 33 H 2.153213 3.226270 2.128753 7.333264 14.507223 34 H 5.896951 4.200264 4.475868 4.094442 11.194415 35 H 7.396385 6.845267 6.545865 5.496643 10.953400 36 H 6.014778 4.867767 4.026810 2.570908 9.720135 37 H 10.053723 8.028200 8.068574 3.351863 7.735411 38 H 11.853028 9.956601 9.808083 4.102395 5.634195 39 H 13.955063 12.182298 11.894913 5.848329 3.488702 40 H 12.495276 11.265385 10.552938 4.856231 3.489183 41 H 10.070039 8.785535 8.104063 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945775 12.128568 43 H 4.146494 2.796507 2.086466 5.128389 12.452107 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628707 4.122178 2.682956 1.561347 0.000000 16 C 5.024220 5.056561 3.890637 2.586332 1.481298 17 C 5.714572 5.736358 4.980065 3.819937 2.453980 18 C 6.258346 5.850916 5.294314 4.365695 2.817815 19 C 5.702992 4.905123 4.481224 3.868197 2.423774 20 C 4.781384 3.851013 3.153333 2.666162 1.471652 21 C 5.471206 4.789085 2.596784 1.469617 1.577444 22 C 6.610294 6.175266 3.881243 2.615899 2.671952 23 C 8.507049 8.406086 6.082305 4.783848 4.869793 24 C 8.797181 8.378070 6.037304 4.829518 4.722855 25 C 10.196037 9.647580 7.316279 6.184646 5.963932 26 C 11.282381 10.877392 8.511708 7.334574 7.169000 27 C 12.573996 12.067742 9.713656 8.584939 8.349678 28 C 12.880817 12.162915 9.875591 8.845532 8.506683 29 C 11.952311 11.086738 8.876147 7.929055 7.529474 30 C 10.587402 9.782274 7.545839 6.557553 6.198249 31 C 14.279609 13.501056 11.237150 10.243270 9.869074 32 H 1.080357 3.137543 4.463961 4.873687 5.390923 33 H 3.152845 1.080373 2.872351 4.071642 4.444640 34 H 5.138247 5.499734 4.171005 2.766480 2.224052 35 H 7.320260 6.898265 6.326541 5.359596 3.801153 36 H 5.938966 4.878416 2.758575 2.181299 2.210549 37 H 9.279479 9.328293 7.022079 5.721887 5.844138 38 H 11.212660 10.999968 8.625070 7.392721 7.329270 39 H 13.427755 13.012473 10.638098 9.481865 9.281452 40 H 12.381029 11.361394 9.251346 8.409314 7.941552 41 H 9.910314 8.963283 6.817150 5.928369 5.508961 42 H 4.145181 2.665528 1.087004 2.177682 2.912737 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064912 3.639397 2.650409 22 C 3.088598 4.139922 4.662532 4.592853 3.875156 23 C 4.715958 5.577410 6.323500 6.625963 6.135025 24 C 4.820071 5.568038 6.007105 6.186777 5.769619 25 C 6.076259 6.649501 6.900615 7.103966 6.835684 26 C 7.117823 7.662463 8.026871 8.355845 8.122732 27 C 8.330955 8.774352 9.005043 9.331512 9.188234 28 C 8.636369 8.996433 9.002734 9.223577 9.150615 29 C 7.811371 8.161238 8.023381 8.114895 8.038931 30 C 6.503785 6.954291 6.912291 6.977311 6.801531 31 C 10.003382 10.292236 10.215328 10.439669 10.434608 32 H 5.542351 6.151443 6.821023 6.423001 5.614804 33 H 5.553288 6.154423 6.026913 4.910638 3.901627 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391681 4.383879 3.707711 2.727290 37 H 5.540313 6.346035 7.181661 7.589429 7.141489 38 H 7.142818 7.748170 8.297268 8.704343 8.420677 39 H 9.176892 9.611831 9.914167 10.307561 10.173919 40 H 8.327750 8.601407 8.286564 8.284594 8.272052 41 H 5.986709 6.428225 6.241187 6.155491 5.961907 42 H 4.316296 5.255773 5.275259 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830692 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324842 9.051764 9.462698 10.891159 33 H 5.004228 6.456258 8.791099 8.601128 9.774767 34 H 2.957805 3.053305 4.256110 4.662591 6.006899 35 H 4.884521 5.290012 6.705994 6.302889 7.011551 36 H 1.085515 2.132786 4.487766 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716966 2.736115 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143463 6.476920 6.202067 7.348246 43 H 3.088172 4.117979 6.093897 6.143294 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912155 13.231731 13.614569 12.742864 11.368136 33 H 11.064297 12.184798 12.158884 11.007415 9.758424 34 H 6.903651 8.188259 8.664656 7.980542 6.655775 35 H 8.074059 8.937145 8.865957 7.918034 6.934098 36 H 6.279607 7.341883 7.314925 6.218871 4.926323 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626686 9.738901 9.746290 8.644162 7.374213 43 H 8.543096 9.755014 9.981936 9.051258 7.732923 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448433 4.169071 0.000000 34 H 10.061720 5.527241 6.130954 0.000000 35 H 9.992787 7.849692 7.017683 4.186073 0.000000 36 H 8.633573 6.862101 4.857737 3.968877 5.133713 37 H 6.629228 9.746036 9.767420 4.952511 7.506907 38 H 4.585855 11.765840 11.286068 6.767806 8.398939 39 H 2.674227 14.043818 13.169408 8.954128 9.822059 40 H 2.674246 13.218561 11.182828 8.615252 8.125927 41 H 4.599750 10.742166 8.866498 6.285936 6.313636 42 H 11.053999 5.194374 2.568140 4.800212 6.249698 43 H 11.343268 4.809710 3.514597 4.755534 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235954 0.000000 39 H 8.346272 4.693898 2.458676 0.000000 40 H 6.533001 6.343168 4.959135 4.302032 0.000000 41 H 4.108979 4.797102 4.296791 4.958086 2.482184 42 H 2.485609 7.481129 8.871685 10.715924 8.898215 43 H 3.242771 6.967329 8.596895 10.638624 9.472903 41 42 43 41 H 0.000000 42 H 6.538593 0.000000 43 H 7.079584 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671064547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000076 -0.000055 0.000037 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2001 760. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2646 2445. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000531 -0.000000214 -0.000001097 2 9 0.000000338 0.000002111 -0.000000092 3 9 0.000000655 0.000001170 0.000001061 4 8 -0.000000112 0.000000470 -0.000001165 5 1 -0.000000292 0.000001263 -0.000000738 6 7 0.000000534 0.000002483 -0.000000059 7 7 -0.000000018 0.000001667 -0.000000641 8 7 0.000000194 0.000001326 -0.000000082 9 7 -0.000000068 -0.000000671 -0.000000016 10 7 -0.000000183 -0.000003476 0.000000790 11 6 0.000000136 0.000002247 -0.000000213 12 6 0.000000229 0.000001471 0.000000196 13 6 0.000000134 0.000000550 -0.000000064 14 6 -0.000000156 0.000000862 -0.000000065 15 6 0.000000122 0.000000667 0.000000203 16 6 0.000000090 0.000001448 -0.000000122 17 6 0.000000206 0.000001411 0.000000277 18 6 0.000000596 0.000001812 0.000000940 19 6 0.000000722 0.000001455 0.000001128 20 6 0.000000394 0.000001062 0.000000884 21 6 0.000000308 0.000000229 0.000000010 22 6 -0.000000314 -0.000000253 -0.000000308 23 6 -0.000000440 -0.000000698 -0.000001031 24 6 -0.000000439 -0.000000994 -0.000000394 25 6 -0.000000332 -0.000001522 -0.000000167 26 6 -0.000000443 -0.000001913 -0.000000828 27 6 -0.000000539 -0.000002320 -0.000000188 28 6 -0.000000210 -0.000002660 0.000000223 29 6 0.000000027 -0.000002143 0.000000641 30 6 -0.000000043 -0.000001870 0.000000426 31 6 -0.000000259 -0.000003282 0.000000487 32 1 0.000000037 0.000002725 -0.000000752 33 1 0.000000509 0.000001306 0.000000864 34 1 -0.000000048 0.000001347 -0.000000629 35 1 0.000000658 0.000001573 0.000001168 36 1 0.000000170 -0.000000205 0.000000508 37 1 -0.000000734 -0.000000829 -0.000001446 38 1 -0.000000610 -0.000001685 -0.000001104 39 1 -0.000000574 -0.000002609 -0.000000685 40 1 0.000000120 -0.000002486 0.000001172 41 1 0.000000080 -0.000001518 0.000000731 42 1 0.000000244 0.000000397 0.000000498 43 1 -0.000000156 0.000000295 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000068 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= 3.64D-11 DEPred=-1.51D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.07631920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25757 0.74243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00001 -0.00000 -0.00001 3.13788 D5 -0.89811 -0.00000 -0.00001 0.00000 -0.00001 -0.89811 D6 1.64378 -0.00000 -0.00001 0.00000 -0.00001 1.64378 D7 2.86326 0.00000 -0.00001 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00001 -0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 -0.00000 0.00001 1.22520 D23 2.30569 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 -0.00000 0.00001 0.15228 D25 -1.92465 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00001 -0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00001 -0.00000 0.00000 -1.29080 D32 -2.59490 0.00000 0.00001 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00001 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00001 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00001 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00001 -0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00001 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00001 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66976 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 -0.00001 0.00000 -2.86868 D48 0.28796 0.00000 0.00001 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00001 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 0.00001 -0.00001 0.00000 2.30128 D52 -0.82526 -0.00000 0.00001 -0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00001 0.00001 -0.00000 0.05978 D54 3.06512 0.00000 -0.00001 0.00001 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00001 0.00001 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00001 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00001 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00001 -0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00001 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11253 0.00000 -0.00001 0.00001 0.00000 -0.11252 D76 3.01609 -0.00000 -0.00001 0.00001 0.00000 3.01610 D77 1.20740 0.00000 -0.00001 0.00001 0.00000 1.20740 D78 -1.94717 -0.00000 -0.00001 0.00001 0.00000 -1.94717 D79 -2.72965 0.00000 -0.00001 0.00001 0.00000 -2.72964 D80 0.39897 -0.00000 -0.00001 0.00001 0.00000 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13995 -0.00000 0.00001 0.00000 0.00001 -3.13994 D84 -0.00084 0.00000 0.00001 -0.00000 0.00001 -0.00083 D85 -3.11816 0.00000 0.00007 0.00000 0.00007 -3.11809 D86 0.02443 0.00000 0.00007 0.00000 0.00007 0.02450 D87 0.02601 0.00000 0.00007 0.00000 0.00008 0.02609 D88 -3.11458 0.00000 0.00007 0.00000 0.00008 -3.11451 D89 -3.13902 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00001 0.00000 0.00001 0.00427 D91 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00001 0.00000 0.00001 -3.13832 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00001 0.00000 -0.00001 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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=-3.363849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662870 5.297846 7.303298 2 9 0 -1.115649 7.886364 3.839871 3 9 0 3.871877 9.625128 3.880096 4 8 0 3.127795 5.625981 4.908666 5 1 0 3.270923 5.387740 3.971054 6 7 0 5.252025 7.466605 0.949481 7 7 0 4.356796 6.058992 2.460672 8 7 0 4.951651 7.099776 3.082302 9 7 0 2.052685 7.546140 8.478880 10 7 0 -0.381796 9.414914 15.449803 11 6 0 4.559827 6.325040 1.182951 12 6 0 5.477018 7.928117 2.168048 13 6 0 4.940473 7.187599 4.534566 14 6 0 3.542872 6.931893 5.064723 15 6 0 2.414147 8.001715 4.925908 16 6 0 1.062399 7.494049 4.595308 17 6 0 0.109799 8.335900 4.151108 18 6 0 0.327144 9.769140 4.247155 19 6 0 1.611776 10.168318 4.193302 20 6 0 2.643313 9.340762 4.360051 21 6 0 3.073883 7.582657 6.296116 22 6 0 2.299757 6.919809 7.366342 23 6 0 1.022805 5.519426 8.877781 24 6 0 1.327075 6.766037 9.352728 25 6 0 0.954273 7.320378 10.668123 26 6 0 0.241090 6.558329 11.603425 27 6 0 -0.105462 7.092080 12.834224 28 6 0 0.262353 8.406721 13.145968 29 6 0 0.975609 9.178404 12.222398 30 6 0 1.316625 8.633862 10.993354 31 6 0 -0.094552 8.965120 14.422059 32 1 0 4.195725 5.673652 0.401738 33 1 0 5.998582 8.836155 2.433836 34 1 0 0.841141 6.442088 4.726857 35 1 0 -0.509927 10.399798 4.541522 36 1 0 3.695277 8.382458 6.686667 37 1 0 0.469836 4.725179 9.357377 38 1 0 -0.047532 5.538303 11.374965 39 1 0 -0.657162 6.498855 13.554593 40 1 0 1.257391 10.195623 12.470213 41 1 0 1.868429 9.222172 10.270153 42 1 0 5.320272 8.165764 4.818330 43 1 0 5.591568 6.411113 4.944986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139642 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826294 4.925289 4.195806 0.000000 5 H 3.701049 5.049984 4.280756 0.977937 0.000000 6 N 7.612919 7.005557 3.892626 4.855450 4.168494 7 N 5.593532 5.932043 3.868751 2.773196 1.977613 8 N 5.646223 6.164800 2.860034 2.972226 2.558474 9 N 2.566861 5.628010 5.364743 4.193959 5.144248 10 N 9.353954 11.733095 12.328668 11.738348 12.701266 11 C 6.848805 6.458172 4.317227 4.052203 3.211436 12 C 6.916418 6.801470 2.896106 4.281316 3.817224 13 C 4.688254 6.135755 2.740762 2.421652 2.518816 14 C 3.348990 4.910509 2.960591 1.379148 1.911668 15 C 3.677948 3.694895 2.419539 2.480665 2.911816 16 C 3.537949 2.338481 3.598082 2.802451 3.115093 17 C 4.645224 1.341892 3.986074 4.126239 4.326288 18 C 5.578230 2.406737 3.566595 5.044503 5.285710 19 C 5.778943 3.573664 2.345466 4.841785 5.065183 20 C 5.095992 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003522 4.684467 2.898243 3.849465 23 C 1.713995 5.962878 7.067592 4.494019 5.398828 24 C 2.543326 6.132995 6.678332 4.928692 5.885632 25 C 3.989335 7.157509 7.739612 6.384866 7.345249 26 C 4.701210 7.992321 9.068500 7.349976 8.294773 27 C 6.077616 9.085689 10.119880 8.684346 9.636417 28 C 6.764862 9.421948 10.018462 9.154039 10.116560 29 C 6.303063 8.735530 8.842055 8.410843 9.366017 30 C 4.986522 7.592564 7.623016 7.025035 7.979304 31 C 8.198426 10.685928 11.282781 10.584801 11.547622 32 H 7.361257 6.702801 5.274278 4.631970 3.698245 33 H 7.418200 7.313777 2.690171 4.967033 4.657760 34 H 2.936422 2.588766 4.475948 2.434722 2.754401 35 H 6.195028 2.678911 4.498645 6.013081 6.304045 36 H 3.745096 5.612074 3.074452 3.328886 4.064845 37 H 2.443464 6.553604 8.098394 5.259964 6.107172 38 H 4.422869 7.964415 9.393453 7.204402 8.114968 39 H 6.775224 9.824012 11.130214 9.478389 10.416749 40 H 7.130894 9.243744 8.997284 9.030893 9.970243 41 H 4.923903 7.213711 6.708875 6.577547 7.506564 42 H 5.270352 6.515868 2.260061 3.356429 3.554592 43 H 4.715470 6.955890 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142174 0.000000 10 N 15.677857 14.227930 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901580 12.346250 14 C 4.488022 2.864526 2.437794 3.775503 11.376216 15 C 4.914455 3.691266 3.263633 3.600251 10.980291 16 C 5.553897 4.179606 4.191768 4.008180 11.117350 17 C 6.119524 5.106747 5.110174 4.809172 11.360742 18 C 6.358520 5.761494 5.465204 5.081999 11.230645 19 C 5.574320 5.236765 4.669587 5.043451 11.456472 20 C 4.685065 4.160971 3.461660 4.531474 11.495189 21 C 5.774451 4.321811 3.753370 2.410111 9.954339 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194332 7.251615 7.177807 2.308104 7.767832 24 C 9.301107 7.561717 7.250323 1.377926 6.863754 25 C 10.627514 8.973879 8.577434 2.459728 5.388565 26 C 11.808513 10.038840 9.751518 3.744387 4.831427 27 C 13.041858 11.339736 10.985192 4.881884 3.509013 28 C 13.211168 11.681261 11.179222 5.072239 2.595965 29 C 12.177711 10.791406 10.181894 4.223542 3.509220 30 C 10.850311 9.416967 8.840339 2.836813 4.832661 31 C 14.571952 13.089494 12.551246 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167714 33 H 2.153213 3.226270 2.128753 7.333267 14.507225 34 H 5.896957 4.200260 4.475869 4.094440 11.194411 35 H 7.396382 6.845256 6.545862 5.496647 10.953401 36 H 6.014778 4.867765 4.026810 2.570907 9.720136 37 H 10.053728 8.028204 8.068577 3.351863 7.735409 38 H 11.853032 9.956598 9.808072 4.102393 5.634195 39 H 13.955067 12.182296 11.894905 5.848328 3.488703 40 H 12.495275 11.265387 10.552948 4.856232 3.489183 41 H 10.070038 8.785537 8.104075 2.460019 5.650614 42 H 3.932108 3.305348 2.070268 4.945775 12.128568 43 H 4.146494 2.796509 2.086466 5.128390 12.452111 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628705 4.122182 2.682956 1.561347 0.000000 16 C 5.024218 5.056566 3.890637 2.586332 1.481298 17 C 5.714566 5.736362 4.980064 3.819936 2.453980 18 C 6.258337 5.850919 5.294314 4.365695 2.817815 19 C 5.702982 4.905125 4.481224 3.868197 2.423774 20 C 4.781377 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789087 2.596784 1.469616 1.577444 22 C 6.610295 6.175268 3.881243 2.615900 2.671951 23 C 8.507052 8.406089 6.082306 4.783849 4.869794 24 C 8.797182 8.378072 6.037305 4.829519 4.722855 25 C 10.196038 9.647582 7.316279 6.184646 5.963931 26 C 11.282384 10.877390 8.511696 7.334572 7.169015 27 C 12.573998 12.067741 9.713646 8.584937 8.349690 28 C 12.880818 12.162916 9.875592 8.845533 8.506682 29 C 11.952309 11.086743 8.876160 7.929058 7.529459 30 C 10.587399 9.782279 7.545853 6.557556 6.198231 31 C 14.279609 13.501058 11.237152 10.243271 9.869073 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071645 4.444647 34 H 5.138248 5.499740 4.171005 2.766480 2.224052 35 H 7.320250 6.898267 6.326541 5.359597 3.801153 36 H 5.938965 4.878416 2.758576 2.181299 2.210550 37 H 9.279483 9.328297 7.022080 5.721889 5.844138 38 H 11.212665 10.999963 8.625047 7.392716 7.329297 39 H 13.427759 13.012470 10.638082 9.481862 9.281472 40 H 12.381025 11.361401 9.251367 8.409318 7.941527 41 H 9.910309 8.963292 6.817177 5.928375 5.508927 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650410 22 C 3.088598 4.139923 4.662534 4.592854 3.875155 23 C 4.715960 5.577414 6.323505 6.625966 6.135026 24 C 4.820072 5.568041 6.007109 6.186780 5.769620 25 C 6.076259 6.649504 6.900620 7.103969 6.835684 26 C 7.117853 7.662508 8.026919 8.355880 8.122751 27 C 8.330979 8.774391 9.005085 9.331542 9.188250 28 C 8.636367 8.996433 9.002736 9.223578 9.150614 29 C 7.811343 8.161199 8.023340 8.114864 8.038911 30 C 6.503752 6.954246 6.912245 6.977276 6.801509 31 C 10.003380 10.292236 10.215329 10.439670 10.434607 32 H 5.542346 6.151433 6.821010 6.422988 5.614795 33 H 5.553297 6.154433 6.026923 4.910647 3.901636 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391683 4.383882 3.707714 2.727291 37 H 5.540313 6.346035 7.181662 7.589430 7.141489 38 H 7.142873 7.748252 8.297351 8.704402 8.420710 39 H 9.176932 9.611893 9.914233 10.307609 10.173946 40 H 8.327704 8.601340 8.286490 8.284539 8.272019 41 H 5.986648 6.428139 6.241092 6.155418 5.961863 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462699 10.891160 33 H 5.004231 6.456261 8.791102 8.601130 9.774769 34 H 2.957804 3.053303 4.256110 4.662591 6.006898 35 H 4.884524 5.290015 6.706000 6.302895 7.011558 36 H 1.085515 2.132786 4.487766 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476919 6.202066 7.348245 43 H 3.088172 4.117980 6.093896 6.143294 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231736 13.614569 12.742858 11.368130 33 H 11.064293 12.184795 12.158886 11.007422 9.758432 34 H 6.903677 8.188281 8.664653 7.980516 6.655745 35 H 8.074118 8.937197 8.865961 7.917984 6.934043 36 H 6.279600 7.341877 7.314925 6.218878 4.926332 37 H 2.908177 4.245191 5.286797 5.319338 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626672 9.738888 9.746290 8.644175 7.374227 43 H 8.543073 9.754996 9.981939 9.051282 7.732950 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061717 5.527240 6.130963 0.000000 35 H 9.992789 7.849677 7.017693 4.186073 0.000000 36 H 8.633574 6.862099 4.857739 3.968877 5.133717 37 H 6.629226 9.746041 9.767424 4.952510 7.506909 38 H 4.585855 11.765851 11.286058 6.767858 8.399040 39 H 2.674226 14.043826 13.169402 8.954164 9.822142 40 H 2.674246 13.218552 11.182840 8.615210 8.125837 41 H 4.599750 10.742156 8.866512 6.285882 6.313524 42 H 11.053999 5.194374 2.568139 4.800213 6.249700 43 H 11.343272 4.809712 3.514593 4.755533 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235956 0.000000 39 H 8.346262 4.693898 2.458676 0.000000 40 H 6.533013 6.343165 4.959136 4.302033 0.000000 41 H 4.108998 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871659 10.715904 8.898238 43 H 3.242772 6.967331 8.596852 10.638593 9.472943 41 42 43 41 H 0.000000 42 H 6.538623 0.000000 43 H 7.079634 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276412 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670676222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000052 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2024 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2471 2397. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000469 -0.000000120 -0.000001112 2 9 0.000000265 0.000002074 -0.000000070 3 9 0.000000653 0.000001145 0.000001065 4 8 -0.000000228 0.000000697 -0.000000922 5 1 -0.000000240 0.000001189 -0.000000941 6 7 0.000000347 0.000002256 0.000000068 7 7 0.000000012 0.000001676 -0.000000607 8 7 0.000000132 0.000001271 -0.000000005 9 7 -0.000000120 -0.000000717 -0.000000063 10 7 -0.000000193 -0.000003551 0.000000713 11 6 0.000000133 0.000002289 -0.000000418 12 6 0.000000358 0.000001596 0.000000338 13 6 0.000000075 0.000000594 -0.000000015 14 6 -0.000000025 0.000000747 -0.000000196 15 6 0.000000177 0.000000764 0.000000220 16 6 0.000000121 0.000001341 -0.000000123 17 6 0.000000333 0.000001702 0.000000215 18 6 0.000000596 0.000001632 0.000000940 19 6 0.000000562 0.000001427 0.000001175 20 6 0.000000459 0.000001081 0.000000867 21 6 0.000000093 0.000000135 0.000000062 22 6 -0.000000169 -0.000000216 -0.000000294 23 6 -0.000000503 -0.000000736 -0.000001044 24 6 -0.000000317 -0.000000977 -0.000000439 25 6 -0.000000304 -0.000001552 -0.000000189 26 6 -0.000000497 -0.000001869 -0.000000645 27 6 -0.000000486 -0.000002343 -0.000000344 28 6 -0.000000227 -0.000002608 0.000000255 29 6 -0.000000026 -0.000002278 0.000000701 30 6 -0.000000045 -0.000001791 0.000000447 31 6 -0.000000211 -0.000003170 0.000000487 32 1 0.000000051 0.000002707 -0.000000768 33 1 0.000000519 0.000001402 0.000000844 34 1 -0.000000074 0.000001300 -0.000000628 35 1 0.000000705 0.000001602 0.000001164 36 1 0.000000158 -0.000000203 0.000000473 37 1 -0.000000710 -0.000000840 -0.000001450 38 1 -0.000000669 -0.000001694 -0.000001117 39 1 -0.000000628 -0.000002609 -0.000000703 40 1 0.000000151 -0.000002477 0.000001180 41 1 0.000000111 -0.000001537 0.000000751 42 1 0.000000239 0.000000381 0.000000469 43 1 -0.000000109 0.000000282 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -3.18D-11 DEPred=-3.36D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.89738733D-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: 0.64778 0.35222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 0.00000 -0.00001 -0.00000 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00001 -0.00000 1.64378 D7 2.86326 0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 -0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 0.00000 1.22520 D23 2.30569 -0.00000 -0.00000 0.00000 0.00000 2.30570 D24 0.15228 -0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 -0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 0.00000 -0.00000 -0.00000 0.05978 D54 3.06512 0.00000 0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00001 -0.00000 1.22669 D58 -2.05115 -0.00000 0.00000 -0.00000 -0.00000 -2.05116 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 -0.00001 -0.00001 -0.11254 D76 3.01610 -0.00000 -0.00000 -0.00001 -0.00001 3.01608 D77 1.20740 -0.00000 -0.00000 -0.00001 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00000 -0.00001 -0.00001 -1.94718 D79 -2.72964 -0.00000 -0.00000 -0.00001 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00000 -0.00001 -0.00001 0.39896 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00001 -3.13709 D83 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D85 -3.11809 -0.00000 -0.00003 0.00000 -0.00002 -3.11811 D86 0.02450 -0.00000 -0.00003 -0.00000 -0.00003 0.02448 D87 0.02609 -0.00000 -0.00003 -0.00000 -0.00003 0.02606 D88 -3.11451 -0.00000 -0.00003 -0.00000 -0.00003 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.266582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662849 5.297855 7.303293 2 9 0 -1.115650 7.886331 3.839835 3 9 0 3.871864 9.625132 3.880095 4 8 0 3.127801 5.625983 4.908672 5 1 0 3.270933 5.387740 3.971061 6 7 0 5.252041 7.466610 0.949492 7 7 0 4.356810 6.058997 2.460681 8 7 0 4.951656 7.099785 3.082312 9 7 0 2.052672 7.546146 8.478878 10 7 0 -0.381749 9.414903 15.449826 11 6 0 4.559847 6.325043 1.182961 12 6 0 5.477025 7.928126 2.168059 13 6 0 4.940470 7.187611 4.534575 14 6 0 3.542867 6.931899 5.064726 15 6 0 2.414137 8.001711 4.925900 16 6 0 1.062395 7.494035 4.595292 17 6 0 0.109792 8.335878 4.151080 18 6 0 0.327127 9.769120 4.247124 19 6 0 1.611756 10.168307 4.193280 20 6 0 2.643297 9.340758 4.360040 21 6 0 3.073867 7.582664 6.296114 22 6 0 2.299741 6.919816 7.366339 23 6 0 1.022787 5.519434 8.877777 24 6 0 1.327061 6.766044 9.352726 25 6 0 0.954269 7.320382 10.668125 26 6 0 0.241060 6.558343 11.603416 27 6 0 -0.105479 7.092090 12.834221 28 6 0 0.262374 8.406717 13.145981 29 6 0 0.975654 9.178390 12.222421 30 6 0 1.316657 8.633852 10.993371 31 6 0 -0.094517 8.965111 14.422077 32 1 0 4.195752 5.673652 0.401747 33 1 0 5.998584 8.836167 2.433849 34 1 0 0.841143 6.442073 4.726843 35 1 0 -0.509952 10.399772 4.541483 36 1 0 3.695254 8.382471 6.686664 37 1 0 0.469818 4.725188 9.357374 38 1 0 -0.047592 5.538329 11.374943 39 1 0 -0.657198 6.498874 13.554581 40 1 0 1.257465 10.195598 12.470248 41 1 0 1.868480 9.222155 10.270178 42 1 0 5.320263 8.165779 4.818340 43 1 0 5.591567 6.411129 4.945001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139632 0.000000 3 F 5.943346 5.282078 0.000000 4 O 2.826298 4.925288 4.195807 0.000000 5 H 3.701051 5.049979 4.280758 0.977937 0.000000 6 N 7.612923 7.005551 3.892627 4.855452 4.168498 7 N 5.593537 5.932035 3.868751 2.773198 1.977616 8 N 5.646228 6.164796 2.860034 2.972227 2.558477 9 N 2.566861 5.628030 5.364741 4.193960 5.144248 10 N 9.353954 11.733160 12.328669 11.738346 12.701266 11 C 6.848809 6.458163 4.317227 4.052205 3.211439 12 C 6.916422 6.801466 2.896108 4.281318 3.817227 13 C 4.688259 6.135753 2.740761 2.421652 2.518817 14 C 3.348993 4.910508 2.960590 1.379148 1.911668 15 C 3.677944 3.694895 2.419539 2.480665 2.911814 16 C 3.537941 2.338481 3.598082 2.802450 3.115089 17 C 4.645214 1.341892 3.986075 4.126239 4.326283 18 C 5.578220 2.406737 3.566595 5.044503 5.285707 19 C 5.778936 3.573665 2.345466 4.841786 5.065182 20 C 5.095987 4.063946 1.349293 3.786198 4.021391 21 C 2.868054 4.865961 3.262762 2.399272 3.203497 22 C 1.743664 5.003527 4.684464 2.898244 3.849465 23 C 1.713995 5.962884 7.067590 4.494022 5.398830 24 C 2.543326 6.133013 6.678330 4.928693 5.885633 25 C 3.989335 7.157542 7.739611 6.384867 7.345250 26 C 4.701210 7.992335 9.068496 7.349977 8.294774 27 C 6.077616 9.085716 10.119877 8.684347 9.636418 28 C 6.764862 9.422001 10.018462 9.154038 10.116560 29 C 6.303063 8.735601 8.842059 8.410841 9.366016 30 C 4.986522 7.592627 7.623019 7.025033 7.979303 31 C 8.198426 10.685988 11.282783 10.584800 11.547622 32 H 7.361261 6.702790 5.274278 4.631972 3.698248 33 H 7.418203 7.313776 2.690174 4.967034 4.657763 34 H 2.936415 2.588765 4.475948 2.434721 2.754396 35 H 6.195016 2.678911 4.498645 6.013080 6.304041 36 H 3.745098 5.612076 3.074448 3.328886 4.064844 37 H 2.443464 6.553608 8.098392 5.259967 6.107175 38 H 4.422869 7.964403 9.393446 7.204406 8.114970 39 H 6.775225 9.824028 11.130210 9.478391 10.416750 40 H 7.130894 9.243831 8.997290 9.030890 9.970242 41 H 4.923903 7.213790 6.708881 6.577544 7.506562 42 H 5.270356 6.515868 2.260061 3.356429 3.554593 43 H 4.715479 6.955887 3.797528 2.586101 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142172 0.000000 10 N 15.677855 14.227928 13.666030 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592500 13 C 3.609396 2.432173 1.454960 4.901576 12.346236 14 C 4.488022 2.864526 2.437794 3.775502 11.376213 15 C 4.914454 3.691263 3.263632 3.600257 10.980305 16 C 5.553895 4.179602 4.191765 4.008193 11.117382 17 C 6.119520 5.106740 5.110170 4.809188 11.360790 18 C 6.358515 5.761488 5.465200 5.082014 11.230694 19 C 5.574317 5.236760 4.669584 5.043460 11.456505 20 C 4.685063 4.160967 3.461658 4.531479 11.495206 21 C 5.774450 4.321811 3.753370 2.410111 9.954337 22 C 7.084560 5.388695 5.041620 1.300413 8.874604 23 C 9.194336 7.251618 7.177809 2.308104 7.767832 24 C 9.301108 7.561718 7.250322 1.377926 6.863753 25 C 10.627514 8.973879 8.577431 2.459728 5.388565 26 C 11.808514 10.038842 9.751518 3.744387 4.831427 27 C 13.041858 11.339737 10.985190 4.881884 3.509014 28 C 13.211167 11.681260 11.179216 5.072238 2.595965 29 C 12.177709 10.791404 10.181885 4.223541 3.509220 30 C 10.850310 9.416964 8.840331 2.836812 4.832660 31 C 14.571951 13.089493 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167719 33 H 2.153213 3.226270 2.128752 7.333263 14.507213 34 H 5.896955 4.200256 4.475867 4.094454 11.194443 35 H 7.396378 6.845249 6.545858 5.496663 10.953463 36 H 6.014777 4.867764 4.026809 2.570903 9.720127 37 H 10.053733 8.028208 8.068580 3.351863 7.735410 38 H 11.853034 9.956602 9.808076 4.102393 5.634196 39 H 13.955068 12.182298 11.894905 5.848328 3.488703 40 H 12.495273 11.265382 10.552936 4.856232 3.489182 41 H 10.070035 8.785533 8.104064 2.460018 5.650614 42 H 3.932109 3.305348 2.070268 4.945769 12.128550 43 H 4.146494 2.796510 2.086466 5.128384 12.452088 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024213 5.056565 3.890636 2.586331 1.481298 17 C 5.714558 5.736359 4.980063 3.819936 2.453980 18 C 6.258330 5.850916 5.294313 4.365694 2.817815 19 C 5.702977 4.905123 4.481224 3.868197 2.423775 20 C 4.781374 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469616 1.577444 22 C 6.610295 6.175269 3.881244 2.615900 2.671952 23 C 8.507056 8.406091 6.082307 4.783850 4.869794 24 C 8.797184 8.378071 6.037302 4.829519 4.722859 25 C 10.196040 9.647580 7.316273 6.184645 5.963939 26 C 11.282386 10.877390 8.511695 7.334572 7.169017 27 C 12.574000 12.067739 9.713642 8.584937 8.349695 28 C 12.880819 12.162911 9.875581 8.845530 8.506694 29 C 11.952310 11.086735 8.876144 7.929054 7.529477 30 C 10.587400 9.782273 7.545839 6.557553 6.198248 31 C 14.279610 13.501051 11.237139 10.243268 9.869087 32 H 1.080357 3.137542 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071645 4.444648 34 H 5.138244 5.499739 4.171004 2.766479 2.224051 35 H 7.320242 6.898265 6.326541 5.359596 3.801153 36 H 5.938963 4.878415 2.758576 2.181299 2.210550 37 H 9.279488 9.328300 7.022083 5.721891 5.844137 38 H 11.212667 10.999965 8.625052 7.392718 7.329292 39 H 13.427761 13.012469 10.638080 9.481862 9.281474 40 H 12.381025 11.361391 9.251347 8.409314 7.941550 41 H 9.910309 8.963283 6.817157 5.928370 5.508950 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064915 3.639400 2.650409 22 C 3.088601 4.139927 4.662536 4.592856 3.875155 23 C 4.715963 5.577417 6.323506 6.625966 6.135024 24 C 4.820083 5.568055 6.007121 6.186787 5.769623 25 C 6.076277 6.649529 6.900643 7.103984 6.835691 26 C 7.117859 7.662517 8.026925 8.355882 8.122751 27 C 8.330993 8.774410 9.005102 9.331552 9.188254 28 C 8.636394 8.996473 9.002776 9.223605 9.150628 29 C 7.811381 8.161255 8.023397 8.114904 8.038932 30 C 6.503788 6.954298 6.912297 6.977312 6.801528 31 C 10.003411 10.292281 10.215375 10.439701 10.434622 32 H 5.542341 6.151423 6.821001 6.422981 5.614790 33 H 5.553298 6.154433 6.026923 4.910647 3.901637 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383884 3.707714 2.727290 37 H 5.540315 6.346037 7.181662 7.589429 7.141488 38 H 7.142865 7.748241 8.297337 8.704391 8.420702 39 H 9.176939 9.611904 9.914241 10.307612 10.173946 40 H 8.327750 8.601410 8.286566 8.284592 8.272047 41 H 5.986694 6.428205 6.241163 6.155469 5.961891 42 H 4.316298 5.255775 5.275263 4.260733 2.959182 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324843 9.051772 9.462702 10.891163 33 H 5.004231 6.456261 8.791103 8.601128 9.774764 34 H 2.957806 3.053308 4.256115 4.662604 6.006917 35 H 4.884525 5.290017 6.706000 6.302909 7.011585 36 H 1.085515 2.132785 4.487765 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736113 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045258 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202062 7.348236 43 H 3.088172 4.117980 6.093899 6.143290 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231740 13.614573 12.742863 11.368134 33 H 11.064291 12.184790 12.158877 11.007410 9.758422 34 H 6.903686 8.188296 8.664680 7.980552 6.655779 35 H 8.074125 8.937218 8.866010 7.918056 6.934107 36 H 6.279598 7.341873 7.314918 6.218867 4.926322 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132374 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626669 9.738882 9.746276 8.644155 7.374210 43 H 8.543073 9.754990 9.981921 9.051255 7.732926 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061747 5.527234 6.130963 0.000000 35 H 9.992847 7.849667 7.017693 4.186072 0.000000 36 H 8.633565 6.862098 4.857737 3.968878 5.133719 37 H 6.629226 9.746046 9.767426 4.952514 7.506907 38 H 4.585855 11.765853 11.286060 6.767853 8.399023 39 H 2.674226 14.043830 13.169399 8.954174 9.822150 40 H 2.674246 13.218557 11.182825 8.615254 8.125932 41 H 4.599750 10.742160 8.866498 6.285924 6.313610 42 H 11.053983 5.194373 2.568139 4.800213 6.249702 43 H 11.343251 4.809712 3.514592 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639126 2.235955 0.000000 39 H 8.346260 4.693898 2.458677 0.000000 40 H 6.533000 6.343166 4.959136 4.302033 0.000000 41 H 4.108983 4.797101 4.296791 4.958086 2.482185 42 H 2.485607 7.481130 8.871663 10.715900 8.898213 43 H 3.242773 6.967334 8.596863 10.638592 9.472908 41 42 43 41 H 0.000000 42 H 6.538598 0.000000 43 H 7.079601 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276404 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665585715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000007 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000400 -0.000000021 -0.000001127 2 9 0.000000260 0.000002092 -0.000000029 3 9 0.000000444 0.000001026 0.000001103 4 8 -0.000000353 0.000000895 -0.000000694 5 1 -0.000000198 0.000001156 -0.000001106 6 7 0.000000248 0.000002152 0.000000224 7 7 0.000000027 0.000001772 -0.000000532 8 7 0.000000141 0.000001211 -0.000000121 9 7 -0.000000135 -0.000000741 -0.000000005 10 7 -0.000000254 -0.000003594 0.000000692 11 6 0.000000098 0.000002250 -0.000000564 12 6 0.000000418 0.000001679 0.000000540 13 6 0.000000091 0.000000635 -0.000000042 14 6 0.000000098 0.000000392 -0.000000340 15 6 0.000000308 0.000001127 0.000000246 16 6 0.000000134 0.000001189 -0.000000133 17 6 0.000000227 0.000001779 0.000000197 18 6 0.000000580 0.000001547 0.000000864 19 6 0.000000818 0.000001186 0.000001292 20 6 0.000000534 0.000001355 0.000000731 21 6 -0.000000135 0.000000093 0.000000119 22 6 -0.000000101 -0.000000281 -0.000000311 23 6 -0.000000549 -0.000000730 -0.000001057 24 6 -0.000000238 -0.000001033 -0.000000519 25 6 -0.000000245 -0.000001571 -0.000000223 26 6 -0.000000510 -0.000001860 -0.000000418 27 6 -0.000000363 -0.000002282 -0.000000430 28 6 -0.000000301 -0.000002520 0.000000401 29 6 -0.000000195 -0.000002437 0.000000779 30 6 -0.000000088 -0.000001668 0.000000462 31 6 -0.000000070 -0.000003158 0.000000263 32 1 0.000000036 0.000002688 -0.000000818 33 1 0.000000524 0.000001424 0.000000792 34 1 -0.000000107 0.000001219 -0.000000622 35 1 0.000000653 0.000001691 0.000001198 36 1 0.000000179 -0.000000159 0.000000459 37 1 -0.000000673 -0.000000829 -0.000001473 38 1 -0.000000642 -0.000001737 -0.000001106 39 1 -0.000000596 -0.000002641 -0.000000703 40 1 0.000000106 -0.000002446 0.000001140 41 1 0.000000072 -0.000001535 0.000000740 42 1 0.000000243 0.000000408 0.000000466 43 1 -0.000000085 0.000000276 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000082 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.59D-11 DEPred=-7.27D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.59094574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20213 0.79787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89812 0.00000 0.00000 0.00000 0.00001 -0.89811 D6 1.64378 0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 -0.00000 -0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 -0.00000 -0.00000 -2.98106 D22 1.22520 0.00000 -0.00000 -0.00000 -0.00000 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00000 -0.00001 2.30569 D24 0.15228 0.00000 -0.00000 -0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00001 -1.92465 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13970 D30 1.20838 0.00000 -0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 -0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 0.00000 0.00000 0.05978 D54 3.06512 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00000 0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 0.00001 0.00002 -0.11251 D76 3.01608 0.00000 0.00001 0.00001 0.00002 3.01610 D77 1.20739 0.00000 0.00001 0.00001 0.00002 1.20741 D78 -1.94718 0.00000 0.00001 0.00001 0.00002 -1.94716 D79 -2.72966 0.00000 0.00001 0.00001 0.00002 -2.72964 D80 0.39896 0.00000 0.00001 0.00001 0.00002 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00000 -0.00001 -3.13710 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11811 0.00000 0.00002 -0.00000 0.00002 -3.11810 D86 0.02448 0.00000 0.00002 -0.00000 0.00002 0.02449 D87 0.02606 0.00000 0.00002 -0.00000 0.00002 0.02608 D88 -3.11454 0.00000 0.00002 0.00000 0.00002 -3.11451 D89 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.572903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662885 5.297839 7.303302 2 9 0 -1.115649 7.886367 3.839887 3 9 0 3.871878 9.625128 3.880097 4 8 0 3.127798 5.625980 4.908665 5 1 0 3.270924 5.387740 3.971052 6 7 0 5.252013 7.466608 0.949475 7 7 0 4.356794 6.058991 2.460668 8 7 0 4.951649 7.099775 3.082297 9 7 0 2.052690 7.546137 8.478880 10 7 0 -0.381815 9.414923 15.449792 11 6 0 4.559819 6.325041 1.182947 12 6 0 5.477010 7.928119 2.168042 13 6 0 4.940475 7.187597 4.534561 14 6 0 3.542875 6.931892 5.064722 15 6 0 2.414152 8.001713 4.925912 16 6 0 1.062402 7.494049 4.595315 17 6 0 0.109801 8.335902 4.151120 18 6 0 0.327147 9.769142 4.247171 19 6 0 1.611779 10.168319 4.193314 20 6 0 2.643316 9.340762 4.360056 21 6 0 3.073890 7.582654 6.296117 22 6 0 2.299766 6.919805 7.366344 23 6 0 1.022817 5.519420 8.877784 24 6 0 1.327081 6.766034 9.352729 25 6 0 0.954275 7.320377 10.668121 26 6 0 0.241085 6.558330 11.603421 27 6 0 -0.105472 7.092084 12.834218 28 6 0 0.262344 8.406725 13.145962 29 6 0 0.975607 9.178405 12.222394 30 6 0 1.316627 8.633861 10.993353 31 6 0 -0.094566 8.965126 14.422050 32 1 0 4.195715 5.673653 0.401735 33 1 0 5.998573 8.836158 2.433829 34 1 0 0.841144 6.442088 4.726863 35 1 0 -0.509922 10.399799 4.541544 36 1 0 3.695286 8.382454 6.686668 37 1 0 0.469851 4.725173 9.357381 38 1 0 -0.047538 5.538305 11.374960 39 1 0 -0.657176 6.498861 13.554585 40 1 0 1.257389 10.195624 12.470209 41 1 0 1.868437 9.222169 10.270153 42 1 0 5.320276 8.165762 4.818325 43 1 0 5.591571 6.411110 4.944978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139647 0.000000 3 F 5.943350 5.282077 0.000000 4 O 2.826294 4.925290 4.195807 0.000000 5 H 3.701049 5.049987 4.280757 0.977937 0.000000 6 N 7.612917 7.005555 3.892624 4.855448 4.168493 7 N 5.593532 5.932047 3.868754 2.773196 1.977612 8 N 5.646222 6.164802 2.860034 2.972225 2.558474 9 N 2.566861 5.627999 5.364742 4.193960 5.144248 10 N 9.353954 11.733067 12.328663 11.738348 12.701266 11 C 6.848804 6.458174 4.317228 4.052202 3.211435 12 C 6.916417 6.801468 2.896104 4.281315 3.817223 13 C 4.688252 6.135755 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911816 16 C 3.537953 2.338481 3.598081 2.802451 3.115095 17 C 4.645228 1.341892 3.986074 4.126240 4.326290 18 C 5.578233 2.406737 3.566595 5.044503 5.285712 19 C 5.778945 3.573664 2.345466 4.841785 5.065185 20 C 5.095995 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003519 4.684467 2.898243 3.849465 23 C 1.713995 5.962876 7.067593 4.494019 5.398828 24 C 2.543326 6.132984 6.678331 4.928692 5.885632 25 C 3.989335 7.157493 7.739610 6.384867 7.345249 26 C 4.701210 7.992301 9.068498 7.349977 8.294774 27 C 6.077616 9.085666 10.119877 8.684347 9.636417 28 C 6.764862 9.421924 10.018458 9.154039 10.116561 29 C 6.303063 8.735510 8.842052 8.410844 9.366017 30 C 4.986522 7.592548 7.623013 7.025035 7.979304 31 C 8.198426 10.685902 11.282777 10.584802 11.547622 32 H 7.361257 6.702804 5.274280 4.631969 3.698244 33 H 7.418198 7.313772 2.690166 4.967032 4.657759 34 H 2.936427 2.588766 4.475948 2.434722 2.754402 35 H 6.195030 2.678911 4.498645 6.013080 6.304047 36 H 3.745095 5.612072 3.074453 3.328886 4.064845 37 H 2.443464 6.553602 8.098395 5.259964 6.107172 38 H 4.422869 7.964395 9.393451 7.204403 8.114969 39 H 6.775225 9.823987 11.130211 9.478390 10.416749 40 H 7.130894 9.243724 8.997280 9.030893 9.970243 41 H 4.923903 7.213699 6.708873 6.577547 7.506564 42 H 5.270351 6.515868 2.260061 3.356429 3.554592 43 H 4.715468 6.955891 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142175 0.000000 10 N 15.677854 14.227931 13.666041 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190171 14.592508 13 C 3.609396 2.432173 1.454960 4.901582 12.346255 14 C 4.488020 2.864527 2.437793 3.775503 11.376217 15 C 4.914452 3.691267 3.263633 3.600248 10.980284 16 C 5.553894 4.179609 4.191768 4.008174 11.117337 17 C 6.119522 5.106751 5.110175 4.809163 11.360719 18 C 6.358519 5.761499 5.465205 5.081988 11.230619 19 C 5.574319 5.236769 4.669588 5.043442 11.456453 20 C 4.685063 4.160974 3.461660 4.531470 11.495179 21 C 5.774449 4.321812 3.753370 2.410111 9.954339 22 C 7.084558 5.388694 5.041620 1.300413 8.874605 23 C 9.194331 7.251615 7.177807 2.308104 7.767832 24 C 9.301105 7.561717 7.250323 1.377926 6.863754 25 C 10.627512 8.973879 8.577435 2.459728 5.388565 26 C 11.808511 10.038841 9.751519 3.744387 4.831427 27 C 13.041856 11.339736 10.985194 4.881884 3.509013 28 C 13.211166 11.681262 11.179224 5.072239 2.595965 29 C 12.177709 10.791407 10.181895 4.223542 3.509220 30 C 10.850309 9.416967 8.840340 2.836812 4.832661 31 C 14.571950 13.089495 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167711 33 H 2.153213 3.226270 2.128753 7.333266 14.507226 34 H 5.896953 4.200261 4.475869 4.094435 11.194400 35 H 7.396382 6.845260 6.545863 5.496633 10.953368 36 H 6.014777 4.867766 4.026810 2.570909 9.720138 37 H 10.053727 8.028203 8.068577 3.351863 7.735409 38 H 11.853030 9.956599 9.808074 4.102393 5.634195 39 H 13.955065 12.182297 11.894907 5.848328 3.488703 40 H 12.495273 11.265387 10.552949 4.856232 3.489183 41 H 10.070036 8.785538 8.104075 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945777 12.128574 43 H 4.146495 2.796508 2.086466 5.128394 12.452121 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024217 5.056563 3.890637 2.586332 1.481298 17 C 5.714567 5.736360 4.980065 3.819937 2.453980 18 C 6.258339 5.850917 5.294314 4.365695 2.817815 19 C 5.702985 4.905123 4.481224 3.868197 2.423774 20 C 4.781379 3.851014 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175267 3.881244 2.615900 2.671951 23 C 8.507051 8.406087 6.082306 4.783849 4.869794 24 C 8.797181 8.378071 6.037307 4.829519 4.722852 25 C 10.196037 9.647582 7.316282 6.184647 5.963927 26 C 11.282383 10.877390 8.511700 7.334573 7.169010 27 C 12.573997 12.067741 9.713650 8.584938 8.349685 28 C 12.880816 12.162916 9.875597 8.845533 8.506676 29 C 11.952308 11.086742 8.876164 7.929058 7.529454 30 C 10.587398 9.782278 7.545856 6.557556 6.198227 31 C 14.279608 13.501058 11.237157 10.243271 9.869066 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872351 4.071643 4.444643 34 H 5.138247 5.499737 4.171005 2.766480 2.224052 35 H 7.320253 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878416 2.758576 2.181299 2.210550 37 H 9.279482 9.328296 7.022080 5.721889 5.844138 38 H 11.212664 10.999963 8.625051 7.392717 7.329292 39 H 13.427757 13.012470 10.638087 9.481862 9.281466 40 H 12.381023 11.361401 9.251371 8.409318 7.941522 41 H 9.910308 8.963291 6.817179 5.928375 5.508923 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639398 2.650409 22 C 3.088596 4.139920 4.662530 4.592852 3.875155 23 C 4.715959 5.577412 6.323502 6.625964 6.135025 24 C 4.820067 5.568032 6.007099 6.186772 5.769616 25 C 6.076251 6.649491 6.900604 7.103958 6.835678 26 C 7.117843 7.662492 8.026901 8.355867 8.122744 27 C 8.330968 8.774372 9.005064 9.331527 9.188242 28 C 8.636355 8.996414 9.002714 9.223562 9.150606 29 C 7.811333 8.161182 8.023320 8.114849 8.038904 30 C 6.503744 6.954233 6.912229 6.977264 6.801502 31 C 10.003367 10.292214 10.215304 10.439652 10.434597 32 H 5.542347 6.151435 6.821014 6.422991 5.614796 33 H 5.553293 6.154428 6.026918 4.910642 3.901631 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391682 4.383880 3.707712 2.727291 37 H 5.540313 6.346035 7.181660 7.589429 7.141489 38 H 7.142863 7.748236 8.297334 8.704390 8.420704 39 H 9.176920 9.611873 9.914211 10.307593 10.173937 40 H 8.327694 8.601323 8.286470 8.284524 8.272011 41 H 5.986642 6.428128 6.241079 6.155408 5.961858 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051767 9.462698 10.891158 33 H 5.004230 6.456260 8.791101 8.601129 9.774769 34 H 2.957804 3.053302 4.256110 4.662587 6.006891 35 H 4.884521 5.290010 6.705995 6.302883 7.011538 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143464 6.476919 6.202069 7.348248 43 H 3.088172 4.117981 6.093897 6.143298 7.421970 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231734 13.614566 12.742856 11.368129 33 H 11.064293 12.184795 12.158887 11.007422 9.758431 34 H 6.903669 8.188271 8.664643 7.980508 6.655738 35 H 8.074095 8.937170 8.865932 7.917958 6.934022 36 H 6.279601 7.341879 7.314927 6.218880 4.926333 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738894 9.746295 8.644179 7.374231 43 H 8.543081 9.755005 9.981947 9.051289 7.732955 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061706 5.527239 6.130959 0.000000 35 H 9.992758 7.849681 7.017688 4.186072 0.000000 36 H 8.633575 6.862100 4.857738 3.968877 5.133713 37 H 6.629226 9.746039 9.767423 4.952511 7.506906 38 H 4.585855 11.765849 11.286059 6.767849 8.399018 39 H 2.674226 14.043824 13.169402 8.954153 9.822113 40 H 2.674246 13.218550 11.182839 8.615202 8.125811 41 H 4.599750 10.742154 8.866510 6.285877 6.313507 42 H 11.054005 5.194374 2.568139 4.800213 6.249700 43 H 11.343281 4.809711 3.514595 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235956 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.533015 6.343165 4.959135 4.302033 0.000000 41 H 4.108999 4.797100 4.296791 4.958086 2.482184 42 H 2.485609 7.481130 8.871664 10.715910 8.898242 43 H 3.242773 6.967331 8.596860 10.638602 9.472950 41 42 43 41 H 0.000000 42 H 6.538625 0.000000 43 H 7.079638 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673832911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000005 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2060 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1949 727. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000479 -0.000000105 -0.000001126 2 9 0.000000205 0.000002058 -0.000000101 3 9 0.000000711 0.000001175 0.000001030 4 8 -0.000000190 0.000000725 -0.000000943 5 1 -0.000000245 0.000001202 -0.000000918 6 7 0.000000433 0.000002306 0.000000133 7 7 -0.000000058 0.000001636 -0.000000605 8 7 0.000000194 0.000001357 -0.000000076 9 7 -0.000000070 -0.000000712 -0.000000009 10 7 -0.000000168 -0.000003539 0.000000754 11 6 0.000000143 0.000002279 -0.000000403 12 6 0.000000315 0.000001583 0.000000265 13 6 0.000000060 0.000000581 0.000000014 14 6 -0.000000085 0.000000677 -0.000000156 15 6 0.000000110 0.000000723 0.000000191 16 6 0.000000124 0.000001363 -0.000000097 17 6 0.000000431 0.000001605 0.000000281 18 6 0.000000542 0.000001649 0.000000935 19 6 0.000000589 0.000001529 0.000001124 20 6 0.000000438 0.000000991 0.000000967 21 6 0.000000100 0.000000138 0.000000008 22 6 -0.000000201 -0.000000257 -0.000000314 23 6 -0.000000496 -0.000000729 -0.000001060 24 6 -0.000000350 -0.000000969 -0.000000432 25 6 -0.000000309 -0.000001543 -0.000000191 26 6 -0.000000498 -0.000001877 -0.000000678 27 6 -0.000000480 -0.000002290 -0.000000299 28 6 -0.000000243 -0.000002618 0.000000294 29 6 -0.000000027 -0.000002281 0.000000718 30 6 -0.000000044 -0.000001797 0.000000439 31 6 -0.000000223 -0.000003209 0.000000411 32 1 0.000000053 0.000002702 -0.000000765 33 1 0.000000505 0.000001347 0.000000841 34 1 -0.000000060 0.000001356 -0.000000632 35 1 0.000000694 0.000001609 0.000001149 36 1 0.000000171 -0.000000181 0.000000480 37 1 -0.000000714 -0.000000837 -0.000001450 38 1 -0.000000667 -0.000001697 -0.000001125 39 1 -0.000000616 -0.000002613 -0.000000707 40 1 0.000000156 -0.000002482 0.000001175 41 1 0.000000104 -0.000001536 0.000000744 42 1 0.000000241 0.000000399 0.000000479 43 1 -0.000000097 0.000000281 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000040 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.96D-11 DEPred=-4.57D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.87913055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81837 0.18163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00001 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22519 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00001 0.00001 2.30570 D24 0.15227 -0.00000 0.00000 0.00001 0.00001 0.15228 D25 -1.92465 0.00000 0.00000 0.00001 0.00001 -1.92465 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00001 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06511 D55 -2.48636 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 -0.00002 -0.00002 -0.11254 D76 3.01610 -0.00000 -0.00000 -0.00002 -0.00002 3.01608 D77 1.20741 -0.00000 -0.00000 -0.00002 -0.00002 1.20739 D78 -1.94716 -0.00000 -0.00000 -0.00002 -0.00002 -1.94718 D79 -2.72964 -0.00000 -0.00000 -0.00002 -0.00002 -2.72966 D80 0.39898 -0.00000 -0.00000 -0.00002 -0.00002 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00001 -3.13710 D83 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00000 0.00001 0.00000 -3.11809 D86 0.02449 -0.00000 -0.00000 0.00000 0.00000 0.02449 D87 0.02608 -0.00000 -0.00000 0.00000 -0.00000 0.02608 D88 -3.11451 -0.00000 -0.00000 0.00000 -0.00000 -3.11452 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 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 0.000029 0.000004 NO Predicted change in Energy=-1.161034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662841 5.297857 7.303291 2 9 0 -1.115648 7.886340 3.839829 3 9 0 3.871869 9.625131 3.880099 4 8 0 3.127796 5.625982 4.908671 5 1 0 3.270927 5.387740 3.971060 6 7 0 5.252046 7.466609 0.949494 7 7 0 4.356807 6.058997 2.460680 8 7 0 4.951656 7.099782 3.082313 9 7 0 2.052672 7.546145 8.478878 10 7 0 -0.381745 9.414901 15.449828 11 6 0 4.559847 6.325043 1.182961 12 6 0 5.477029 7.928123 2.168061 13 6 0 4.940469 7.187606 4.534577 14 6 0 3.542865 6.931897 5.064726 15 6 0 2.414137 8.001712 4.925900 16 6 0 1.062395 7.494039 4.595290 17 6 0 0.109795 8.335883 4.151077 18 6 0 0.327132 9.769126 4.247121 19 6 0 1.611762 10.168310 4.193278 20 6 0 2.643301 9.340759 4.360041 21 6 0 3.073866 7.582663 6.296114 22 6 0 2.299738 6.919816 7.366339 23 6 0 1.022779 5.519436 8.877775 24 6 0 1.327058 6.766044 9.352726 25 6 0 0.954268 7.320382 10.668125 26 6 0 0.241078 6.558336 11.603425 27 6 0 -0.105461 7.092082 12.834230 28 6 0 0.262375 8.406716 13.145982 29 6 0 0.975637 9.178396 12.222414 30 6 0 1.316639 8.633858 10.993364 31 6 0 -0.094515 8.965110 14.422079 32 1 0 4.195750 5.673655 0.401746 33 1 0 5.998592 8.836161 2.433853 34 1 0 0.841141 6.442077 4.726841 35 1 0 -0.509946 10.399779 4.541477 36 1 0 3.695254 8.382468 6.686665 37 1 0 0.469807 4.725192 9.357371 38 1 0 -0.047560 5.538315 11.374958 39 1 0 -0.657165 6.498860 13.554597 40 1 0 1.257435 10.195609 12.470235 41 1 0 1.868449 9.222166 10.270164 42 1 0 5.320264 8.165773 4.818343 43 1 0 5.591563 6.411123 4.945002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139631 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826299 4.925287 4.195807 0.000000 5 H 3.701052 5.049977 4.280758 0.977937 0.000000 6 N 7.612924 7.005550 3.892628 4.855453 4.168499 7 N 5.593538 5.932031 3.868750 2.773198 1.977616 8 N 5.646229 6.164794 2.860034 2.972227 2.558478 9 N 2.566861 5.628033 5.364740 4.193960 5.144248 10 N 9.353954 11.733166 12.328668 11.738346 12.701266 11 C 6.848810 6.458161 4.317227 4.052206 3.211440 12 C 6.916423 6.801466 2.896109 4.281318 3.817228 13 C 4.688260 6.135752 2.740761 2.421652 2.518817 14 C 3.348993 4.910507 2.960590 1.379148 1.911668 15 C 3.677944 3.694895 2.419539 2.480665 2.911814 16 C 3.537940 2.338481 3.598082 2.802450 3.115088 17 C 4.645214 1.341892 3.986075 4.126239 4.326282 18 C 5.578220 2.406737 3.566595 5.044502 5.285705 19 C 5.778936 3.573665 2.345466 4.841785 5.065181 20 C 5.095987 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865962 3.262761 2.399272 3.203497 22 C 1.743664 5.003529 4.684463 2.898244 3.849465 23 C 1.713995 5.962886 7.067589 4.494022 5.398831 24 C 2.543326 6.133018 6.678329 4.928693 5.885633 25 C 3.989335 7.157547 7.739610 6.384867 7.345250 26 C 4.701210 7.992354 9.068497 7.349977 8.294774 27 C 6.077616 9.085734 10.119878 8.684347 9.636418 28 C 6.764861 9.422007 10.018461 9.154038 10.116561 29 C 6.303063 8.735595 8.842056 8.410842 9.366017 30 C 4.986522 7.592619 7.623015 7.025034 7.979303 31 C 8.198426 10.685994 11.282782 10.584800 11.547622 32 H 7.361262 6.702786 5.274278 4.631973 3.698249 33 H 7.418204 7.313777 2.690176 4.967035 4.657764 34 H 2.936414 2.588765 4.475949 2.434721 2.754396 35 H 6.195016 2.678911 4.498645 6.013080 6.304039 36 H 3.745098 5.612077 3.074446 3.328886 4.064844 37 H 2.443465 6.553608 8.098391 5.259968 6.107175 38 H 4.422868 7.964433 9.393449 7.204404 8.114970 39 H 6.775224 9.824053 11.130212 9.478390 10.416750 40 H 7.130894 9.243817 8.997285 9.030891 9.970242 41 H 4.923903 7.213770 6.708875 6.577546 7.506563 42 H 5.270356 6.515868 2.260060 3.356428 3.554594 43 H 4.715480 6.955887 3.797527 2.586100 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613574 6.142172 0.000000 10 N 15.677855 14.227928 13.666030 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592500 13 C 3.609396 2.432173 1.454960 4.901575 12.346235 14 C 4.488023 2.864526 2.437794 3.775502 11.376213 15 C 4.914455 3.691262 3.263632 3.600258 10.980306 16 C 5.553896 4.179600 4.191765 4.008194 11.117385 17 C 6.119519 5.106737 5.110169 4.809192 11.360795 18 C 6.358514 5.761485 5.465199 5.082018 11.230700 19 C 5.574316 5.236757 4.669583 5.043463 11.456509 20 C 4.685063 4.160966 3.461657 4.531480 11.495207 21 C 5.774451 4.321810 3.753370 2.410111 9.954337 22 C 7.084561 5.388695 5.041621 1.300413 8.874604 23 C 9.194337 7.251619 7.177810 2.308104 7.767832 24 C 9.301109 7.561718 7.250322 1.377926 6.863753 25 C 10.627515 8.973880 8.577431 2.459728 5.388564 26 C 11.808515 10.038842 9.751516 3.744387 4.831427 27 C 13.041859 11.339737 10.985189 4.881884 3.509013 28 C 13.211167 11.681260 11.179216 5.072238 2.595965 29 C 12.177710 10.791404 10.181886 4.223542 3.509220 30 C 10.850310 9.416965 8.840332 2.836812 4.832660 31 C 14.571951 13.089492 12.551238 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167720 33 H 2.153213 3.226270 2.128752 7.333264 14.507213 34 H 5.896957 4.200255 4.475867 4.094455 11.194445 35 H 7.396376 6.845246 6.545857 5.496668 10.953471 36 H 6.014776 4.867763 4.026808 2.570903 9.720127 37 H 10.053734 8.028209 8.068581 3.351863 7.735409 38 H 11.853035 9.956601 9.808073 4.102393 5.634196 39 H 13.955069 12.182298 11.894903 5.848328 3.488703 40 H 12.495273 11.265383 10.552938 4.856232 3.489182 41 H 10.070035 8.785534 8.104067 2.460018 5.650613 42 H 3.932109 3.305348 2.070268 4.945768 12.128549 43 H 4.146494 2.796510 2.086466 5.128383 12.452087 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622723 1.516490 0.000000 15 C 4.628702 4.122183 2.682956 1.561347 0.000000 16 C 5.024213 5.056566 3.890636 2.586331 1.481298 17 C 5.714556 5.736360 4.980063 3.819935 2.453980 18 C 6.258327 5.850916 5.294313 4.365694 2.817815 19 C 5.702974 4.905123 4.481224 3.868197 2.423775 20 C 4.781373 3.851017 3.153333 2.666161 1.471652 21 C 5.471205 4.789087 2.596784 1.469616 1.577444 22 C 6.610296 6.175269 3.881243 2.615900 2.671952 23 C 8.507057 8.406092 6.082307 4.783851 4.869794 24 C 8.797185 8.378072 6.037302 4.829519 4.722860 25 C 10.196040 9.647580 7.316273 6.184645 5.963940 26 C 11.282388 10.877389 8.511691 7.334571 7.169021 27 C 12.574001 12.067738 9.713638 8.584936 8.349699 28 C 12.880819 12.162911 9.875581 8.845530 8.506695 29 C 11.952310 11.086736 8.876146 7.929055 7.529474 30 C 10.587400 9.782274 7.545842 6.557553 6.198245 31 C 14.279611 13.501051 11.237138 10.243268 9.869087 32 H 1.080357 3.137542 4.463961 4.873686 5.390915 33 H 3.152845 1.080373 2.872350 4.071646 4.444650 34 H 5.138244 5.499740 4.171004 2.766479 2.224051 35 H 7.320239 6.898265 6.326541 5.359597 3.801154 36 H 5.938963 4.878415 2.758575 2.181299 2.210550 37 H 9.279490 9.328301 7.022083 5.721891 5.844137 38 H 11.212669 10.999964 8.625045 7.392716 7.329299 39 H 13.427763 13.012468 10.638075 9.481861 9.281480 40 H 12.381024 11.361393 9.251351 8.409315 7.941545 41 H 9.910309 8.963285 6.817163 5.928372 5.508943 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166355 1.093298 2.117239 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639401 2.650409 22 C 3.088602 4.139928 4.662538 4.592857 3.875155 23 C 4.715963 5.577419 6.323508 6.625967 6.135025 24 C 4.820085 5.568059 6.007125 6.186789 5.769623 25 C 6.076280 6.649534 6.900648 7.103987 6.835692 26 C 7.117869 7.662533 8.026942 8.355894 8.122757 27 C 8.331001 8.774424 9.005117 9.331563 9.188260 28 C 8.636396 8.996478 9.002782 9.223609 9.150629 29 C 7.811377 8.161250 8.023392 8.114900 8.038929 30 C 6.503782 6.954291 6.912290 6.977307 6.801523 31 C 10.003413 10.292286 10.215381 10.439704 10.434623 32 H 5.542340 6.151421 6.820997 6.422978 5.614789 33 H 5.553300 6.154434 6.026924 4.910649 3.901640 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391685 4.383885 3.707715 2.727290 37 H 5.540315 6.346038 7.181662 7.589430 7.141487 38 H 7.142881 7.748265 8.297362 8.704408 8.420711 39 H 9.176952 9.611924 9.914262 10.307627 10.173953 40 H 8.327742 8.601398 8.286553 8.284582 8.272040 41 H 5.986681 6.428188 6.241144 6.155454 5.961881 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230513 32 H 6.296547 7.324844 9.051774 9.462703 10.891164 33 H 5.004231 6.456261 8.791104 8.601128 9.774764 34 H 2.957806 3.053308 4.256116 4.662605 6.006919 35 H 4.884527 5.290020 6.706003 6.302914 7.011592 36 H 1.085515 2.132785 4.487765 3.915234 4.949046 37 H 4.931284 3.482704 1.080099 2.213590 2.947506 38 H 6.302167 4.846378 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945983 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143461 6.476918 6.202061 7.348235 43 H 3.088173 4.117980 6.093899 6.143289 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912167 13.231742 13.614574 12.742862 11.368134 33 H 11.064289 12.184789 12.158877 11.007412 9.758424 34 H 6.903695 8.188304 8.664682 7.980548 6.655774 35 H 8.074146 8.937237 8.866018 7.918051 6.934099 36 H 6.279596 7.341871 7.314918 6.218869 4.926324 37 H 2.908177 4.245192 5.286797 5.319338 4.321027 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626664 9.738878 9.746275 8.644157 7.374212 43 H 8.543066 9.754984 9.981920 9.051260 7.732931 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061749 5.527235 6.130964 0.000000 35 H 9.992855 7.849663 7.017695 4.186072 0.000000 36 H 8.633565 6.862097 4.857737 3.968878 5.133721 37 H 6.629225 9.746048 9.767426 4.952514 7.506909 38 H 4.585855 11.765857 11.286057 6.767868 8.399053 39 H 2.674226 14.043833 13.169397 8.954185 9.822177 40 H 2.674246 13.218555 11.182827 8.615246 8.125916 41 H 4.599750 10.742158 8.866502 6.285912 6.313588 42 H 11.053982 5.194373 2.568139 4.800213 6.249703 43 H 11.343250 4.809712 3.514591 4.755530 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639122 2.235955 0.000000 39 H 8.346258 4.693898 2.458677 0.000000 40 H 6.533003 6.343165 4.959136 4.302032 0.000000 41 H 4.108988 4.797100 4.296791 4.958086 2.482184 42 H 2.485607 7.481130 8.871655 10.715894 8.898217 43 H 3.242774 6.967335 8.596851 10.638582 9.472916 41 42 43 41 H 0.000000 42 H 6.538605 0.000000 43 H 7.079612 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276404 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664858088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000020 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2848 1845. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000371 -0.000000065 -0.000001111 2 9 0.000000304 0.000002114 0.000000018 3 9 0.000000458 0.000001028 0.000001067 4 8 -0.000000366 0.000000894 -0.000000698 5 1 -0.000000202 0.000001145 -0.000001113 6 7 0.000000168 0.000002165 0.000000172 7 7 0.000000106 0.000001781 -0.000000529 8 7 0.000000112 0.000001161 -0.000000085 9 7 -0.000000243 -0.000000730 -0.000000010 10 7 -0.000000283 -0.000003619 0.000000573 11 6 0.000000061 0.000002224 -0.000000546 12 6 0.000000445 0.000001688 0.000000597 13 6 0.000000102 0.000000630 -0.000000058 14 6 0.000000137 0.000000451 -0.000000374 15 6 0.000000353 0.000001057 0.000000250 16 6 0.000000131 0.000001196 -0.000000182 17 6 0.000000161 0.000001870 0.000000149 18 6 0.000000573 0.000001496 0.000000923 19 6 0.000000747 0.000001243 0.000001303 20 6 0.000000545 0.000001335 0.000000726 21 6 -0.000000111 0.000000079 0.000000107 22 6 -0.000000078 -0.000000265 -0.000000286 23 6 -0.000000532 -0.000000699 -0.000001026 24 6 -0.000000215 -0.000001025 -0.000000492 25 6 -0.000000238 -0.000001587 -0.000000203 26 6 -0.000000461 -0.000001823 -0.000000507 27 6 -0.000000469 -0.000002608 -0.000000571 28 6 -0.000000253 -0.000002589 0.000000188 29 6 -0.000000010 -0.000002281 0.000000540 30 6 -0.000000068 -0.000001770 0.000000420 31 6 -0.000000191 -0.000002915 0.000000860 32 1 0.000000025 0.000002694 -0.000000823 33 1 0.000000532 0.000001466 0.000000798 34 1 -0.000000111 0.000001187 -0.000000621 35 1 0.000000689 0.000001665 0.000001208 36 1 0.000000178 -0.000000159 0.000000463 37 1 -0.000000655 -0.000000834 -0.000001485 38 1 -0.000000664 -0.000001698 -0.000001086 39 1 -0.000000655 -0.000002624 -0.000000659 40 1 0.000000114 -0.000002410 0.000001192 41 1 0.000000086 -0.000001546 0.000000786 42 1 0.000000244 0.000000397 0.000000464 43 1 -0.000000094 0.000000283 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000106 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= 3.82D-11 DEPred=-1.16D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.86314797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.14427 0.74342 0.11231 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89812 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 -0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 0.00000 -0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00001 0.00000 -0.00000 2.30569 D24 0.15228 -0.00000 -0.00001 0.00000 -0.00000 0.15228 D25 -1.92465 -0.00000 -0.00001 0.00000 -0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20838 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00000 -0.00000 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00001 0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00001 0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00000 0.00000 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 0.00000 0.00002 0.00000 0.00002 -0.11252 D76 3.01608 0.00000 0.00002 0.00000 0.00002 3.01610 D77 1.20739 0.00000 0.00002 -0.00000 0.00002 1.20740 D78 -1.94718 0.00000 0.00002 0.00000 0.00002 -1.94717 D79 -2.72966 0.00000 0.00002 -0.00000 0.00002 -2.72964 D80 0.39896 0.00000 0.00002 -0.00000 0.00002 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11809 -0.00000 -0.00000 0.00000 -0.00000 -3.11810 D86 0.02449 0.00000 -0.00000 0.00000 -0.00000 0.02449 D87 0.02608 0.00000 -0.00000 -0.00000 -0.00000 0.02608 D88 -3.11452 0.00000 0.00000 -0.00000 0.00000 -3.11452 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.791097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662874 5.297843 7.303300 2 9 0 -1.115650 7.886359 3.839875 3 9 0 3.871875 9.625129 3.880097 4 8 0 3.127798 5.625980 4.908666 5 1 0 3.270925 5.387740 3.971054 6 7 0 5.252022 7.466609 0.949480 7 7 0 4.356797 6.058993 2.460671 8 7 0 4.951651 7.099777 3.082301 9 7 0 2.052685 7.546139 8.478879 10 7 0 -0.381797 9.414918 15.449800 11 6 0 4.559826 6.325042 1.182950 12 6 0 5.477015 7.928121 2.168046 13 6 0 4.940474 7.187600 4.534564 14 6 0 3.542873 6.931893 5.064723 15 6 0 2.414148 8.001712 4.925909 16 6 0 1.062400 7.494046 4.595309 17 6 0 0.109799 8.335896 4.151111 18 6 0 0.327142 9.769137 4.247160 19 6 0 1.611773 10.168316 4.193306 20 6 0 2.643311 9.340760 4.360053 21 6 0 3.073884 7.582656 6.296116 22 6 0 2.299759 6.919808 7.366343 23 6 0 1.022808 5.519424 8.877782 24 6 0 1.327075 6.766037 9.352728 25 6 0 0.954273 7.320378 10.668122 26 6 0 0.241081 6.558333 11.603421 27 6 0 -0.105471 7.092085 12.834219 28 6 0 0.262352 8.406723 13.145966 29 6 0 0.975617 9.178402 12.222400 30 6 0 1.316632 8.633859 10.993356 31 6 0 -0.094553 8.965122 14.422057 32 1 0 4.195724 5.673654 0.401737 33 1 0 5.998579 8.836159 2.433835 34 1 0 0.841143 6.442084 4.726857 35 1 0 -0.509930 10.399792 4.541530 36 1 0 3.695278 8.382457 6.686667 37 1 0 0.469840 4.725178 9.357379 38 1 0 -0.047548 5.538310 11.374958 39 1 0 -0.657178 6.498863 13.554586 40 1 0 1.257405 10.195619 12.470217 41 1 0 1.868444 9.222167 10.270157 42 1 0 5.320273 8.165766 4.818329 43 1 0 5.591570 6.411114 4.944984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139642 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049985 4.280757 0.977937 0.000000 6 N 7.612920 7.005556 3.892625 4.855450 4.168495 7 N 5.593534 5.932044 3.868752 2.773197 1.977614 8 N 5.646224 6.164801 2.860034 2.972226 2.558475 9 N 2.566861 5.628006 5.364741 4.193960 5.144248 10 N 9.353954 11.733090 12.328664 11.738348 12.701266 11 C 6.848806 6.458172 4.317227 4.052203 3.211436 12 C 6.916419 6.801469 2.896106 4.281316 3.817225 13 C 4.688255 6.135755 2.740762 2.421652 2.518816 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677949 3.694895 2.419539 2.480665 2.911815 16 C 3.537949 2.338481 3.598082 2.802451 3.115093 17 C 4.645223 1.341892 3.986074 4.126240 4.326288 18 C 5.578228 2.406737 3.566595 5.044503 5.285711 19 C 5.778942 3.573664 2.345466 4.841785 5.065184 20 C 5.095992 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003520 4.684466 2.898243 3.849465 23 C 1.713995 5.962876 7.067592 4.494021 5.398829 24 C 2.543326 6.132991 6.678331 4.928693 5.885632 25 C 3.989335 7.157504 7.739610 6.384867 7.345250 26 C 4.701210 7.992310 9.068497 7.349977 8.294774 27 C 6.077616 9.085679 10.119877 8.684347 9.636418 28 C 6.764862 9.421943 10.018459 9.154039 10.116561 29 C 6.303063 8.735531 8.842053 8.410843 9.366017 30 C 4.986522 7.592565 7.623014 7.025035 7.979304 31 C 8.198426 10.685923 11.282778 10.584801 11.547622 32 H 7.361259 6.702802 5.274279 4.631970 3.698246 33 H 7.418200 7.313776 2.690170 4.967033 4.657760 34 H 2.936424 2.588766 4.475948 2.434722 2.754400 35 H 6.195025 2.678911 4.498645 6.013080 6.304045 36 H 3.745096 5.612073 3.074452 3.328886 4.064845 37 H 2.443464 6.553602 8.098394 5.259965 6.107173 38 H 4.422869 7.964399 9.393450 7.204404 8.114969 39 H 6.775225 9.823998 11.130211 9.478391 10.416750 40 H 7.130894 9.243748 8.997282 9.030893 9.970243 41 H 4.923903 7.213718 6.708874 6.577547 7.506563 42 H 5.270353 6.515868 2.260062 3.356429 3.554593 43 H 4.715471 6.955890 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142174 0.000000 10 N 15.677854 14.227930 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592506 13 C 3.609396 2.432173 1.454960 4.901580 12.346250 14 C 4.488022 2.864527 2.437794 3.775503 11.376216 15 C 4.914453 3.691266 3.263633 3.600250 10.980289 16 C 5.553896 4.179606 4.191767 4.008178 11.117348 17 C 6.119523 5.106748 5.110174 4.809168 11.360736 18 C 6.358520 5.761496 5.465204 5.081994 11.230637 19 C 5.574320 5.236766 4.669587 5.043446 11.456465 20 C 4.685064 4.160971 3.461660 4.531472 11.495185 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874604 23 C 9.194333 7.251616 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250323 1.377926 6.863753 25 C 10.627513 8.973880 8.577434 2.459728 5.388565 26 C 11.808512 10.038842 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985193 4.881884 3.509013 28 C 13.211166 11.681261 11.179222 5.072238 2.595965 29 C 12.177709 10.791406 10.181893 4.223542 3.509220 30 C 10.850310 9.416967 8.840337 2.836812 4.832661 31 C 14.571950 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167714 33 H 2.153213 3.226270 2.128752 7.333265 14.507222 34 H 5.896955 4.200260 4.475868 4.094440 11.194411 35 H 7.396383 6.845257 6.545862 5.496640 10.953390 36 H 6.014777 4.867765 4.026810 2.570907 9.720135 37 H 10.053729 8.028205 8.068578 3.351863 7.735409 38 H 11.853032 9.956600 9.808075 4.102393 5.634195 39 H 13.955066 12.182298 11.894907 5.848328 3.488703 40 H 12.495273 11.265386 10.552946 4.856232 3.489182 41 H 10.070036 8.785537 8.104072 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945775 12.128568 43 H 4.146494 2.796509 2.086466 5.128392 12.452113 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628704 4.122181 2.682956 1.561347 0.000000 16 C 5.024217 5.056565 3.890637 2.586332 1.481298 17 C 5.714566 5.736361 4.980065 3.819936 2.453980 18 C 6.258338 5.850918 5.294314 4.365694 2.817815 19 C 5.702983 4.905125 4.481224 3.868197 2.423774 20 C 4.781377 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469616 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671951 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797183 8.378072 6.037306 4.829519 4.722854 25 C 10.196038 9.647581 7.316280 6.184646 5.963930 26 C 11.282385 10.877390 8.511698 7.334572 7.169012 27 C 12.573998 12.067740 9.713648 8.584938 8.349688 28 C 12.880817 12.162915 9.875593 8.845532 8.506681 29 C 11.952308 11.086740 8.876159 7.929057 7.529459 30 C 10.587399 9.782277 7.545852 6.557555 6.198231 31 C 14.279608 13.501056 11.237152 10.243270 9.869071 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071645 4.444646 34 H 5.138247 5.499739 4.171005 2.766480 2.224051 35 H 7.320251 6.898267 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210550 37 H 9.279485 9.328298 7.022081 5.721889 5.844137 38 H 11.212665 10.999964 8.625051 7.392717 7.329293 39 H 13.427759 13.012470 10.638084 9.481862 9.281469 40 H 12.381024 11.361399 9.251365 8.409317 7.941528 41 H 9.910308 8.963289 6.817174 5.928374 5.508929 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064912 3.639398 2.650409 22 C 3.088597 4.139921 4.662531 4.592852 3.875154 23 C 4.715959 5.577411 6.323501 6.625963 6.135024 24 C 4.820070 5.568037 6.007103 6.186775 5.769617 25 C 6.076257 6.649499 6.900613 7.103963 6.835681 26 C 7.117848 7.662499 8.026907 8.355871 8.122746 27 C 8.330975 8.774382 9.005073 9.331533 9.188245 28 C 8.636365 8.996428 9.002728 9.223572 9.150611 29 C 7.811344 8.161199 8.023337 8.114861 8.038910 30 C 6.503754 6.954247 6.912243 6.977273 6.801507 31 C 10.003378 10.292231 10.215321 10.439663 10.434603 32 H 5.542345 6.151433 6.821011 6.422989 5.614794 33 H 5.553296 6.154432 6.026922 4.910646 3.901635 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391682 4.383881 3.707712 2.727290 37 H 5.540313 6.346034 7.181659 7.589428 7.141488 38 H 7.142865 7.748239 8.297336 8.704391 8.420704 39 H 9.176926 9.611882 9.914219 10.307598 10.173939 40 H 8.327706 8.601342 8.286491 8.284538 8.272018 41 H 5.986653 6.428144 6.241096 6.155420 5.961864 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051769 9.462699 10.891160 33 H 5.004230 6.456261 8.791102 8.601129 9.774768 34 H 2.957805 3.053304 4.256111 4.662591 6.006898 35 H 4.884522 5.290010 6.705994 6.302887 7.011548 36 H 1.085515 2.132786 4.487766 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202067 7.348245 43 H 3.088172 4.117981 6.093898 6.143296 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912161 13.231736 13.614568 12.742858 11.368130 33 H 11.064293 12.184794 12.158884 11.007419 9.758429 34 H 6.903674 8.188278 8.664653 7.980519 6.655748 35 H 8.074102 8.937181 8.865950 7.917980 6.934040 36 H 6.279600 7.341877 7.314925 6.218877 4.926330 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626674 9.738890 9.746290 8.644173 7.374226 43 H 8.543078 9.755000 9.981940 9.051281 7.732948 31 32 33 34 35 31 C 0.000000 32 H 15.026963 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061717 5.527238 6.130961 0.000000 35 H 9.992779 7.849678 7.017692 4.186072 0.000000 36 H 8.633572 6.862099 4.857738 3.968877 5.133714 37 H 6.629226 9.746042 9.767424 4.952511 7.506904 38 H 4.585855 11.765851 11.286059 6.767852 8.399020 39 H 2.674226 14.043826 13.169401 8.954160 9.822123 40 H 2.674246 13.218551 11.182836 8.615214 8.125837 41 H 4.599750 10.742155 8.866508 6.285888 6.313528 42 H 11.053999 5.194374 2.568139 4.800213 6.249700 43 H 11.343274 4.809711 3.514593 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639126 2.235956 0.000000 39 H 8.346263 4.693898 2.458676 0.000000 40 H 6.533011 6.343165 4.959136 4.302033 0.000000 41 H 4.108995 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871663 10.715906 8.898235 43 H 3.242773 6.967333 8.596860 10.638599 9.472940 41 42 43 41 H 0.000000 42 H 6.538619 0.000000 43 H 7.079630 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3671748908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000017 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2453 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000458 -0.000000071 -0.000001135 2 9 0.000000212 0.000002060 -0.000000084 3 9 0.000000585 0.000001121 0.000001080 4 8 -0.000000243 0.000000775 -0.000000857 5 1 -0.000000225 0.000001184 -0.000000977 6 7 0.000000362 0.000002224 0.000000179 7 7 -0.000000041 0.000001666 -0.000000594 8 7 0.000000163 0.000001323 -0.000000045 9 7 -0.000000098 -0.000000745 -0.000000023 10 7 -0.000000166 -0.000003584 0.000000692 11 6 0.000000142 0.000002275 -0.000000476 12 6 0.000000358 0.000001622 0.000000333 13 6 0.000000064 0.000000601 0.000000002 14 6 -0.000000015 0.000000587 -0.000000231 15 6 0.000000162 0.000000909 0.000000224 16 6 0.000000138 0.000001310 -0.000000105 17 6 0.000000379 0.000001687 0.000000241 18 6 0.000000559 0.000001609 0.000000903 19 6 0.000000692 0.000001385 0.000001180 20 6 0.000000474 0.000001111 0.000000868 21 6 0.000000032 0.000000122 0.000000052 22 6 -0.000000152 -0.000000242 -0.000000311 23 6 -0.000000531 -0.000000718 -0.000001046 24 6 -0.000000298 -0.000000984 -0.000000440 25 6 -0.000000294 -0.000001554 -0.000000196 26 6 -0.000000488 -0.000001852 -0.000000628 27 6 -0.000000476 -0.000002441 -0.000000401 28 6 -0.000000224 -0.000002624 0.000000232 29 6 0.000000008 -0.000002267 0.000000629 30 6 -0.000000066 -0.000001792 0.000000427 31 6 -0.000000259 -0.000003070 0.000000622 32 1 0.000000050 0.000002699 -0.000000774 33 1 0.000000515 0.000001390 0.000000833 34 1 -0.000000082 0.000001296 -0.000000629 35 1 0.000000677 0.000001637 0.000001160 36 1 0.000000162 -0.000000186 0.000000469 37 1 -0.000000699 -0.000000838 -0.000001463 38 1 -0.000000672 -0.000001690 -0.000001110 39 1 -0.000000628 -0.000002618 -0.000000681 40 1 0.000000145 -0.000002456 0.000001190 41 1 0.000000091 -0.000001538 0.000000762 42 1 0.000000241 0.000000399 0.000000470 43 1 -0.000000096 0.000000279 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000020 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.46D-11 DEPred=-3.79D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.42517128D-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: 0.92791 0.07209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 0.00000 -0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 0.00000 0.00000 -2.98106 D22 1.22520 0.00000 0.00000 0.00000 0.00000 1.22520 D23 2.30569 0.00000 0.00000 0.00000 0.00000 2.30570 D24 0.15228 -0.00000 0.00000 0.00000 0.00000 0.15228 D25 -1.92465 0.00000 0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 0.00000 0.00000 1.20838 D31 -1.29080 -0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 0.00000 0.00000 2.92052 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00001 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00001 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82525 D53 0.05978 -0.00000 -0.00000 -0.00001 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 -0.00001 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00000 -0.00001 -0.00002 -0.11254 D76 3.01610 -0.00000 -0.00000 -0.00002 -0.00002 3.01608 D77 1.20740 -0.00000 -0.00000 -0.00001 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00000 -0.00001 -0.00002 -1.94718 D79 -2.72964 -0.00000 -0.00000 -0.00001 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00000 -0.00001 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11808 D86 0.02449 0.00000 0.00000 0.00001 0.00001 0.02451 D87 0.02608 -0.00000 0.00000 0.00001 0.00001 0.02609 D88 -3.11452 -0.00000 -0.00000 0.00001 0.00001 -3.11451 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.711868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662841 5.297856 7.303291 2 9 0 -1.115647 7.886347 3.839830 3 9 0 3.871874 9.625130 3.880102 4 8 0 3.127793 5.625982 4.908670 5 1 0 3.270925 5.387740 3.971059 6 7 0 5.252043 7.466608 0.949493 7 7 0 4.356805 6.058995 2.460679 8 7 0 4.951656 7.099779 3.082312 9 7 0 2.052673 7.546144 8.478879 10 7 0 -0.381751 9.414902 15.449826 11 6 0 4.559844 6.325042 1.182960 12 6 0 5.477028 7.928120 2.168061 13 6 0 4.940469 7.187603 4.534576 14 6 0 3.542865 6.931896 5.064726 15 6 0 2.414139 8.001714 4.925901 16 6 0 1.062396 7.494043 4.595291 17 6 0 0.109797 8.335889 4.151078 18 6 0 0.327137 9.769131 4.247122 19 6 0 1.611767 10.168313 4.193280 20 6 0 2.643305 9.340760 4.360043 21 6 0 3.073867 7.582662 6.296114 22 6 0 2.299739 6.919815 7.366339 23 6 0 1.022780 5.519436 8.877775 24 6 0 1.327059 6.766043 9.352726 25 6 0 0.954268 7.320381 10.668125 26 6 0 0.241088 6.558331 11.603430 27 6 0 -0.105452 7.092078 12.834234 28 6 0 0.262372 8.406716 13.145981 29 6 0 0.975625 9.178400 12.222409 30 6 0 1.316628 8.633862 10.993360 31 6 0 -0.094519 8.965110 14.422077 32 1 0 4.195746 5.673654 0.401745 33 1 0 5.998591 8.836158 2.433853 34 1 0 0.841139 6.442082 4.726842 35 1 0 -0.509940 10.399786 4.541479 36 1 0 3.695258 8.382465 6.686666 37 1 0 0.469806 4.725192 9.357370 38 1 0 -0.047540 5.538307 11.374967 39 1 0 -0.657148 6.498853 13.554604 40 1 0 1.257414 10.195616 12.470226 41 1 0 1.868431 9.222173 10.270157 42 1 0 5.320266 8.165769 4.818342 43 1 0 5.591562 6.411118 4.945000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943345 5.282078 0.000000 4 O 2.826298 4.925287 4.195807 0.000000 5 H 3.701051 5.049977 4.280758 0.977937 0.000000 6 N 7.612923 7.005548 3.892628 4.855453 4.168498 7 N 5.593537 5.932032 3.868751 2.773198 1.977616 8 N 5.646228 6.164794 2.860034 2.972227 2.558477 9 N 2.566861 5.628033 5.364739 4.193960 5.144248 10 N 9.353954 11.733161 12.328667 11.738347 12.701266 11 C 6.848809 6.458160 4.317228 4.052206 3.211440 12 C 6.916422 6.801464 2.896109 4.281318 3.817227 13 C 4.688259 6.135752 2.740761 2.421652 2.518816 14 C 3.348992 4.910507 2.960590 1.379148 1.911668 15 C 3.677944 3.694895 2.419539 2.480665 2.911814 16 C 3.537942 2.338481 3.598083 2.802450 3.115089 17 C 4.645216 1.341892 3.986075 4.126238 4.326282 18 C 5.578222 2.406737 3.566595 5.044502 5.285705 19 C 5.778937 3.573665 2.345466 4.841785 5.065181 20 C 5.095988 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865962 3.262761 2.399272 3.203497 22 C 1.743664 5.003529 4.684463 2.898244 3.849465 23 C 1.713995 5.962888 7.067589 4.494022 5.398830 24 C 2.543326 6.133018 6.678329 4.928693 5.885633 25 C 3.989335 7.157547 7.739609 6.384867 7.345250 26 C 4.701210 7.992361 9.068498 7.349976 8.294774 27 C 6.077616 9.085739 10.119879 8.684346 9.636418 28 C 6.764861 9.422004 10.018461 9.154038 10.116561 29 C 6.303063 8.735584 8.842054 8.410842 9.366017 30 C 4.986522 7.592609 7.623013 7.025034 7.979304 31 C 8.198426 10.685990 11.282781 10.584800 11.547622 32 H 7.361261 6.702786 5.274279 4.631973 3.698249 33 H 7.418203 7.313774 2.690174 4.967034 4.657763 34 H 2.936415 2.588765 4.475949 2.434721 2.754396 35 H 6.195019 2.678911 4.498645 6.013080 6.304040 36 H 3.745097 5.612077 3.074445 3.328886 4.064844 37 H 2.443465 6.553610 8.098391 5.259967 6.107175 38 H 4.422868 7.964448 9.393451 7.204403 8.114969 39 H 6.775224 9.824062 11.130214 9.478390 10.416750 40 H 7.130894 9.243801 8.997282 9.030892 9.970243 41 H 4.923903 7.213753 6.708872 6.577546 7.506563 42 H 5.270356 6.515868 2.260060 3.356428 3.554593 43 H 4.715478 6.955886 3.797527 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142172 0.000000 10 N 15.677855 14.227928 13.666031 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592501 13 C 3.609396 2.432173 1.454960 4.901576 12.346237 14 C 4.488023 2.864526 2.437794 3.775502 11.376214 15 C 4.914454 3.691263 3.263632 3.600257 10.980305 16 C 5.553894 4.179601 4.191765 4.008194 11.117382 17 C 6.119517 5.106737 5.110168 4.809192 11.360792 18 C 6.358512 5.761485 5.465198 5.082018 11.230698 19 C 5.574314 5.236757 4.669583 5.043463 11.456507 20 C 4.685063 4.160967 3.461657 4.531479 11.495206 21 C 5.774450 4.321811 3.753370 2.410111 9.954338 22 C 7.084561 5.388695 5.041620 1.300413 8.874604 23 C 9.194336 7.251619 7.177809 2.308104 7.767832 24 C 9.301108 7.561718 7.250322 1.377926 6.863753 25 C 10.627514 8.973880 8.577431 2.459728 5.388565 26 C 11.808514 10.038842 9.751516 3.744387 4.831427 27 C 13.041859 11.339736 10.985188 4.881884 3.509014 28 C 13.211167 11.681260 11.179217 5.072238 2.595965 29 C 12.177710 10.791405 10.181888 4.223542 3.509220 30 C 10.850310 9.416966 8.840334 2.836812 4.832661 31 C 14.571951 13.089493 12.551239 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167719 33 H 2.153213 3.226270 2.128752 7.333263 14.507214 34 H 5.896956 4.200256 4.475867 4.094454 11.194441 35 H 7.396374 6.845246 6.545857 5.496670 10.953468 36 H 6.014776 4.867764 4.026808 2.570903 9.720128 37 H 10.053733 8.028209 8.068581 3.351863 7.735409 38 H 11.853034 9.956600 9.808071 4.102393 5.634196 39 H 13.955068 12.182298 11.894902 5.848328 3.488703 40 H 12.495273 11.265384 10.552941 4.856232 3.489182 41 H 10.070035 8.785535 8.104069 2.460019 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128552 43 H 4.146494 2.796510 2.086466 5.128384 12.452090 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622722 1.516490 0.000000 15 C 4.628702 4.122182 2.682956 1.561347 0.000000 16 C 5.024212 5.056565 3.890636 2.586331 1.481298 17 C 5.714555 5.736358 4.980062 3.819935 2.453980 18 C 6.258326 5.850914 5.294313 4.365694 2.817815 19 C 5.702974 4.905121 4.481224 3.868198 2.423775 20 C 4.781373 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610296 6.175269 3.881243 2.615900 2.671952 23 C 8.507057 8.406091 6.082307 4.783850 4.869794 24 C 8.797185 8.378071 6.037302 4.829518 4.722859 25 C 10.196040 9.647580 7.316273 6.184645 5.963939 26 C 11.282387 10.877388 8.511690 7.334571 7.169023 27 C 12.574001 12.067737 9.713638 8.584936 8.349700 28 C 12.880819 12.162912 9.875582 8.845531 8.506694 29 C 11.952309 11.086737 8.876150 7.929056 7.529471 30 C 10.587400 9.782275 7.545845 6.557554 6.198241 31 C 14.279611 13.501052 11.237140 10.243269 9.869086 32 H 1.080357 3.137542 4.463961 4.873686 5.390916 33 H 3.152845 1.080373 2.872350 4.071646 4.444649 34 H 5.138245 5.499739 4.171004 2.766479 2.224051 35 H 7.320238 6.898263 6.326541 5.359597 3.801154 36 H 5.938963 4.878415 2.758576 2.181299 2.210550 37 H 9.279489 9.328301 7.022082 5.721890 5.844137 38 H 11.212669 10.999962 8.625042 7.392715 7.329303 39 H 13.427762 13.012467 10.638074 9.481860 9.281482 40 H 12.381024 11.361395 9.251356 8.409316 7.941540 41 H 9.910308 8.963286 6.817168 5.928373 5.508937 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166356 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639401 2.650409 22 C 3.088602 4.139929 4.662539 4.592858 3.875156 23 C 4.715964 5.577420 6.323510 6.625969 6.135025 24 C 4.820085 5.568059 6.007127 6.186790 5.769624 25 C 6.076279 6.649533 6.900648 7.103987 6.835692 26 C 7.117872 7.662538 8.026948 8.355899 8.122759 27 C 8.331003 8.774428 9.005122 9.331567 9.188261 28 C 8.636394 8.996476 9.002780 9.223607 9.150628 29 C 7.811370 8.161241 8.023384 8.114894 8.038925 30 C 6.503776 6.954283 6.912282 6.977301 6.801520 31 C 10.003410 10.292283 10.215378 10.439703 10.434622 32 H 5.542340 6.151420 6.820996 6.422978 5.614789 33 H 5.553298 6.154432 6.026921 4.910646 3.901638 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477802 4.391686 4.383886 3.707716 2.727290 37 H 5.540315 6.346039 7.181664 7.589431 7.141488 38 H 7.142889 7.748276 8.297374 8.704417 8.420716 39 H 9.176956 9.611931 9.914270 10.307633 10.173957 40 H 8.327732 8.601385 8.286540 8.284572 8.272034 41 H 5.986670 6.428173 6.241129 6.155443 5.961874 42 H 4.316298 5.255775 5.275263 4.260733 2.959183 43 H 4.669944 5.863856 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324844 9.051773 9.462703 10.891164 33 H 5.004231 6.456261 8.791103 8.601127 9.774764 34 H 2.957806 3.053308 4.256116 4.662604 6.006917 35 H 4.884528 5.290021 6.706006 6.302916 7.011593 36 H 1.085515 2.132785 4.487765 3.915234 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736113 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143462 6.476918 6.202061 7.348236 43 H 3.088173 4.117980 6.093898 6.143289 7.421955 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912167 13.231742 13.614573 12.742861 11.368133 33 H 11.064289 12.184789 12.158878 11.007413 9.758425 34 H 6.903697 8.188305 8.664679 7.980542 6.655767 35 H 8.074154 8.937243 8.866016 7.918041 6.934090 36 H 6.279595 7.341871 7.314919 6.218871 4.926326 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626663 9.738878 9.746277 8.644161 7.374216 43 H 8.543063 9.754982 9.981922 9.051265 7.732936 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448426 4.169070 0.000000 34 H 10.061746 5.527235 6.130963 0.000000 35 H 9.992852 7.849662 7.017692 4.186072 0.000000 36 H 8.633566 6.862097 4.857737 3.968878 5.133722 37 H 6.629225 9.746047 9.767426 4.952514 7.506912 38 H 4.585855 11.765857 11.286055 6.767874 8.399068 39 H 2.674226 14.043833 13.169396 8.954188 9.822188 40 H 2.674246 13.218554 11.182830 8.615237 8.125900 41 H 4.599750 10.742157 8.866504 6.285903 6.313570 42 H 11.053984 5.194373 2.568139 4.800213 6.249703 43 H 11.343253 4.809712 3.514592 4.755530 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235956 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.533006 6.343165 4.959136 4.302033 0.000000 41 H 4.108991 4.797100 4.296791 4.958086 2.482184 42 H 2.485607 7.481130 8.871652 10.715893 8.898223 43 H 3.242774 6.967334 8.596845 10.638579 9.472924 41 42 43 41 H 0.000000 42 H 6.538611 0.000000 43 H 7.079621 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276405 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3665075909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2224 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3301 327. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000393 -0.000000058 -0.000001089 2 9 0.000000311 0.000002106 0.000000004 3 9 0.000000496 0.000001056 0.000001061 4 8 -0.000000329 0.000000873 -0.000000743 5 1 -0.000000214 0.000001147 -0.000001085 6 7 0.000000224 0.000002177 0.000000149 7 7 0.000000080 0.000001779 -0.000000541 8 7 0.000000098 0.000001178 -0.000000082 9 7 -0.000000176 -0.000000698 -0.000000055 10 7 -0.000000266 -0.000003580 0.000000660 11 6 0.000000064 0.000002218 -0.000000507 12 6 0.000000436 0.000001680 0.000000560 13 6 0.000000092 0.000000619 -0.000000051 14 6 0.000000092 0.000000521 -0.000000317 15 6 0.000000330 0.000000981 0.000000215 16 6 0.000000118 0.000001231 -0.000000172 17 6 0.000000188 0.000001859 0.000000160 18 6 0.000000573 0.000001486 0.000000942 19 6 0.000000659 0.000001339 0.000001260 20 6 0.000000565 0.000001236 0.000000787 21 6 -0.000000073 0.000000074 0.000000115 22 6 -0.000000094 -0.000000257 -0.000000306 23 6 -0.000000527 -0.000000731 -0.000001059 24 6 -0.000000260 -0.000001046 -0.000000487 25 6 -0.000000248 -0.000001574 -0.000000222 26 6 -0.000000529 -0.000001841 -0.000000465 27 6 -0.000000438 -0.000002318 -0.000000459 28 6 -0.000000279 -0.000002533 0.000000331 29 6 -0.000000114 -0.000002411 0.000000762 30 6 -0.000000037 -0.000001705 0.000000485 31 6 -0.000000098 -0.000003146 0.000000388 32 1 0.000000035 0.000002693 -0.000000816 33 1 0.000000532 0.000001456 0.000000807 34 1 -0.000000099 0.000001210 -0.000000621 35 1 0.000000701 0.000001648 0.000001192 36 1 0.000000172 -0.000000166 0.000000462 37 1 -0.000000668 -0.000000843 -0.000001474 38 1 -0.000000694 -0.000001715 -0.000001120 39 1 -0.000000654 -0.000002613 -0.000000720 40 1 0.000000149 -0.000002463 0.000001167 41 1 0.000000124 -0.000001548 0.000000764 42 1 0.000000244 0.000000394 0.000000466 43 1 -0.000000095 0.000000288 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000076 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.41D-11 DEPred=-4.71D-12 R=-9.36D+00 Trust test=-9.36D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.46557816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00047 0.99953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 -0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 -0.00000 -0.00000 -0.89812 D6 1.64378 0.00000 0.00000 -0.00000 -0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 -0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98106 0.00000 -0.00000 0.00000 0.00000 -2.98106 D22 1.22520 -0.00000 -0.00000 0.00000 -0.00000 1.22520 D23 2.30570 -0.00000 -0.00000 0.00000 0.00000 2.30570 D24 0.15228 -0.00000 -0.00000 0.00000 0.00000 0.15228 D25 -1.92465 -0.00000 -0.00000 0.00000 0.00000 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00001 -0.00000 -3.13970 D30 1.20838 0.00000 -0.00000 0.00000 0.00000 1.20838 D31 -1.29080 0.00000 -0.00000 0.00000 0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 0.00000 0.81832 D35 -0.48577 -0.00000 -0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 -0.00000 0.00000 0.00000 -0.86350 D37 2.92052 0.00000 -0.00000 0.00000 0.00000 2.92052 D38 1.61642 0.00000 -0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 0.00001 0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 0.00001 0.00000 -2.86868 D48 0.28797 -0.00000 -0.00000 0.00000 0.00000 0.28797 D49 -0.27982 -0.00000 -0.00000 0.00000 0.00000 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00001 0.00001 0.00000 2.30129 D52 -0.82525 -0.00000 -0.00000 0.00000 0.00000 -0.82525 D53 0.05977 0.00000 0.00001 -0.00001 -0.00000 0.05977 D54 3.06511 0.00000 0.00001 -0.00001 -0.00000 3.06511 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00001 -0.00000 1.22668 D58 -2.05116 0.00000 0.00001 -0.00001 -0.00000 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11254 0.00000 0.00002 -0.00003 -0.00001 -0.11255 D76 3.01608 0.00000 0.00002 -0.00003 -0.00001 3.01607 D77 1.20739 0.00000 0.00001 -0.00003 -0.00001 1.20738 D78 -1.94718 0.00000 0.00002 -0.00003 -0.00001 -1.94719 D79 -2.72966 -0.00000 0.00001 -0.00002 -0.00001 -2.72967 D80 0.39896 0.00000 0.00001 -0.00003 -0.00001 0.39895 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00000 -3.13709 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11808 -0.00000 -0.00001 -0.00001 -0.00003 -3.11811 D86 0.02451 -0.00000 -0.00001 -0.00001 -0.00003 0.02448 D87 0.02609 -0.00000 -0.00001 -0.00002 -0.00003 0.02606 D88 -3.11451 0.00000 -0.00001 -0.00002 -0.00003 -3.11454 D89 -3.13902 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 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 0.000025 0.000004 NO Predicted change in Energy=-7.746294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662824 5.297865 7.303286 2 9 0 -1.115648 7.886319 3.839800 3 9 0 3.871861 9.625134 3.880099 4 8 0 3.127798 5.625985 4.908676 5 1 0 3.270934 5.387741 3.971066 6 7 0 5.252057 7.466609 0.949502 7 7 0 4.356818 6.058998 2.460688 8 7 0 4.951660 7.099787 3.082321 9 7 0 2.052664 7.546150 8.478878 10 7 0 -0.381713 9.414890 15.449846 11 6 0 4.559862 6.325041 1.182969 12 6 0 5.477033 7.928128 2.168069 13 6 0 4.940466 7.187615 4.534584 14 6 0 3.542862 6.931902 5.064728 15 6 0 2.414129 8.001712 4.925894 16 6 0 1.062391 7.494032 4.595278 17 6 0 0.109791 8.335870 4.151054 18 6 0 0.327120 9.769114 4.247093 19 6 0 1.611749 10.168304 4.193258 20 6 0 2.643291 9.340758 4.360032 21 6 0 3.073854 7.582670 6.296112 22 6 0 2.299726 6.919823 7.366337 23 6 0 1.022766 5.519443 8.877773 24 6 0 1.327050 6.766049 9.352725 25 6 0 0.954266 7.320384 10.668128 26 6 0 0.241060 6.558344 11.603420 27 6 0 -0.105470 7.092087 12.834229 28 6 0 0.262390 8.406712 13.145992 29 6 0 0.975668 9.178385 12.222431 30 6 0 1.316661 8.633851 10.993377 31 6 0 -0.094491 8.965101 14.422093 32 1 0 4.195772 5.673649 0.401755 33 1 0 5.998590 8.836169 2.433861 34 1 0 0.841141 6.442070 4.726831 35 1 0 -0.509963 10.399765 4.541441 36 1 0 3.695238 8.382479 6.686663 37 1 0 0.469794 4.725199 9.357368 38 1 0 -0.047597 5.538331 11.374944 39 1 0 -0.657186 6.498870 13.554591 40 1 0 1.257483 10.195592 12.470261 41 1 0 1.868482 9.222155 10.270183 42 1 0 5.320256 8.165784 4.818349 43 1 0 5.591562 6.411135 4.945014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139625 0.000000 3 F 5.943342 5.282079 0.000000 4 O 2.826300 4.925286 4.195807 0.000000 5 H 3.701052 5.049974 4.280759 0.977937 0.000000 6 N 7.612924 7.005544 3.892630 4.855454 4.168500 7 N 5.593539 5.932026 3.868752 2.773199 1.977617 8 N 5.646230 6.164790 2.860034 2.972228 2.558478 9 N 2.566861 5.628052 5.364740 4.193959 5.144248 10 N 9.353954 11.733216 12.328672 11.738345 12.701266 11 C 6.848810 6.458154 4.317229 4.052206 3.211441 12 C 6.916424 6.801461 2.896110 4.281319 3.817229 13 C 4.688262 6.135751 2.740760 2.421652 2.518817 14 C 3.348993 4.910507 2.960589 1.379148 1.911668 15 C 3.677940 3.694895 2.419539 2.480665 2.911814 16 C 3.537934 2.338481 3.598083 2.802449 3.115087 17 C 4.645208 1.341892 3.986075 4.126237 4.326279 18 C 5.578215 2.406737 3.566596 5.044502 5.285703 19 C 5.778932 3.573665 2.345466 4.841785 5.065180 20 C 5.095983 4.063946 1.349293 3.786198 4.021390 21 C 2.868054 4.865963 3.262759 2.399271 3.203497 22 C 1.743664 5.003535 4.684461 2.898244 3.849465 23 C 1.713995 5.962893 7.067587 4.494023 5.398831 24 C 2.543326 6.133036 6.678329 4.928693 5.885633 25 C 3.989335 7.157575 7.739611 6.384866 7.345250 26 C 4.701210 7.992370 9.068496 7.349977 8.294775 27 C 6.077616 9.085759 10.119878 8.684346 9.636418 28 C 6.764862 9.422049 10.018464 9.154037 10.116560 29 C 6.303063 8.735648 8.842060 8.410840 9.366016 30 C 4.986522 7.592668 7.623019 7.025032 7.979303 31 C 8.198426 10.686041 11.282785 10.584798 11.547622 32 H 7.361262 6.702779 5.274281 4.631974 3.698250 33 H 7.418205 7.313772 2.690176 4.967035 4.657764 34 H 2.936408 2.588765 4.475949 2.434720 2.754394 35 H 6.195011 2.678911 4.498645 6.013080 6.304038 36 H 3.745099 5.612079 3.074442 3.328886 4.064844 37 H 2.443465 6.553614 8.098389 5.259968 6.107176 38 H 4.422868 7.964432 9.393446 7.204405 8.114970 39 H 6.775225 9.824071 11.130211 9.478390 10.416750 40 H 7.130894 9.243881 8.997292 9.030888 9.970242 41 H 4.923903 7.213828 6.708882 6.577543 7.506562 42 H 5.270359 6.515867 2.260059 3.356428 3.554593 43 H 4.715485 6.955885 3.797526 2.586100 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613574 6.142170 0.000000 10 N 15.677855 14.227927 13.666026 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411363 12 C 1.322316 2.198671 1.340903 7.190169 14.592497 13 C 3.609396 2.432173 1.454960 4.901572 12.346226 14 C 4.488023 2.864526 2.437794 3.775501 11.376211 15 C 4.914454 3.691262 3.263632 3.600263 10.980317 16 C 5.553893 4.179598 4.191763 4.008205 11.117409 17 C 6.119514 5.106733 5.110166 4.809208 11.360834 18 C 6.358509 5.761481 5.465196 5.082034 11.230743 19 C 5.574312 5.236755 4.669581 5.043475 11.456539 20 C 4.685062 4.160965 3.461657 4.531485 11.495222 21 C 5.774450 4.321811 3.753370 2.410111 9.954337 22 C 7.084561 5.388695 5.041620 1.300413 8.874604 23 C 9.194337 7.251620 7.177810 2.308104 7.767832 24 C 9.301109 7.561719 7.250321 1.377926 6.863753 25 C 10.627515 8.973879 8.577429 2.459728 5.388565 26 C 11.808515 10.038843 9.751516 3.744387 4.831427 27 C 13.041859 11.339737 10.985187 4.881884 3.509014 28 C 13.211168 11.681259 11.179212 5.072238 2.595965 29 C 12.177710 10.791403 10.181881 4.223541 3.509220 30 C 10.850310 9.416964 8.840328 2.836812 4.832660 31 C 14.571952 13.089492 12.551234 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167724 33 H 2.153213 3.226270 2.128752 7.333261 14.507207 34 H 5.896955 4.200254 4.475866 4.094465 11.194467 35 H 7.396370 6.845242 6.545854 5.496689 10.953525 36 H 6.014776 4.867763 4.026808 2.570901 9.720122 37 H 10.053735 8.028210 8.068582 3.351863 7.735409 38 H 11.853035 9.956602 9.808074 4.102393 5.634196 39 H 13.955069 12.182298 11.894902 5.848328 3.488704 40 H 12.495273 11.265381 10.552931 4.856232 3.489182 41 H 10.070036 8.785533 8.104060 2.460018 5.650614 42 H 3.932109 3.305348 2.070268 4.945764 12.128538 43 H 4.146494 2.796510 2.086466 5.128377 12.452070 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622723 1.516490 0.000000 15 C 4.628702 4.122183 2.682956 1.561347 0.000000 16 C 5.024210 5.056564 3.890635 2.586331 1.481298 17 C 5.714551 5.736355 4.980061 3.819935 2.453980 18 C 6.258322 5.850912 5.294312 4.365694 2.817815 19 C 5.702971 4.905120 4.481224 3.868198 2.423776 20 C 4.781372 3.851015 3.153333 2.666161 1.471652 21 C 5.471204 4.789086 2.596784 1.469616 1.577444 22 C 6.610296 6.175269 3.881243 2.615900 2.671953 23 C 8.507058 8.406091 6.082307 4.783851 4.869794 24 C 8.797186 8.378071 6.037299 4.829518 4.722864 25 C 10.196041 9.647578 7.316268 6.184644 5.963946 26 C 11.282388 10.877388 8.511689 7.334571 7.169024 27 C 12.574002 12.067736 9.713635 8.584936 8.349704 28 C 12.880821 12.162908 9.875573 8.845529 8.506704 29 C 11.952311 11.086732 8.876136 7.929053 7.529488 30 C 10.587402 9.782270 7.545832 6.557552 6.198257 31 C 14.279612 13.501048 11.237130 10.243267 9.869098 32 H 1.080357 3.137542 4.463961 4.873686 5.390915 33 H 3.152845 1.080373 2.872350 4.071646 4.444649 34 H 5.138243 5.499739 4.171003 2.766479 2.224051 35 H 7.320234 6.898260 6.326541 5.359597 3.801154 36 H 5.938962 4.878414 2.758575 2.181299 2.210550 37 H 9.279491 9.328302 7.022083 5.721891 5.844137 38 H 11.212669 10.999964 8.625047 7.392717 7.329297 39 H 13.427764 13.012467 10.638073 9.481861 9.281483 40 H 12.381026 11.361388 9.251337 8.409312 7.941562 41 H 9.910310 8.963280 6.817150 5.928369 5.508960 42 H 4.145181 2.665529 1.087004 2.177682 2.912741 43 H 3.901897 3.166355 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735539 4.064918 3.639402 2.650409 22 C 3.088605 4.139934 4.662544 4.592861 3.875156 23 C 4.715966 5.577424 6.323513 6.625970 6.135025 24 C 4.820095 5.568073 6.007140 6.186799 5.769628 25 C 6.076294 6.649556 6.900672 7.104003 6.835700 26 C 7.117876 7.662545 8.026954 8.355902 8.122760 27 C 8.331013 8.774443 9.005138 9.331576 9.188266 28 C 8.636417 8.996511 9.002818 9.223634 9.150641 29 C 7.811404 8.161293 8.023440 8.114934 8.038946 30 C 6.503808 6.954331 6.912334 6.977338 6.801540 31 C 10.003436 10.292323 10.215421 10.439732 10.434637 32 H 5.542338 6.151415 6.820992 6.422975 5.614788 33 H 5.553297 6.154430 6.026920 4.910646 3.901638 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391687 4.383888 3.707717 2.727290 37 H 5.540317 6.346042 7.181667 7.589432 7.141487 38 H 7.142879 7.748263 8.297361 8.704406 8.420708 39 H 9.176960 9.611937 9.914276 10.307636 10.173957 40 H 8.327775 8.601451 8.286612 8.284625 8.272062 41 H 5.986714 6.428237 6.241199 6.155495 5.961903 42 H 4.316298 5.255775 5.275264 4.260734 2.959183 43 H 4.669943 5.863855 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296547 7.324844 9.051775 9.462705 10.891167 33 H 5.004231 6.456260 8.791103 8.601126 9.774761 34 H 2.957807 3.053311 4.256119 4.662614 6.006933 35 H 4.884530 5.290027 6.706010 6.302932 7.011622 36 H 1.085515 2.132785 4.487765 3.915232 4.949043 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716965 2.736113 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045258 2.677187 2.147297 42 H 2.751387 4.143460 6.476917 6.202058 7.348230 43 H 3.088173 4.117979 6.093898 6.143284 7.421945 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912168 13.231745 13.614577 12.742866 11.368138 33 H 11.064288 12.184787 12.158873 11.007405 9.758418 34 H 6.903702 8.188315 8.664701 7.980573 6.655797 35 H 8.074162 8.937263 8.866064 7.918110 6.934153 36 H 6.279595 7.341870 7.314914 6.218863 4.926317 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626662 9.738873 9.746266 8.644145 7.374201 43 H 8.543063 9.754977 9.981906 9.051241 7.732913 31 32 33 34 35 31 C 0.000000 32 H 15.026973 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061770 5.527233 6.130963 0.000000 35 H 9.992906 7.849657 7.017691 4.186072 0.000000 36 H 8.633561 6.862097 4.857736 3.968879 5.133725 37 H 6.629226 9.746049 9.767426 4.952516 7.506914 38 H 4.585855 11.765857 11.286057 6.767866 8.399052 39 H 2.674226 14.043835 13.169395 8.954192 9.822195 40 H 2.674246 13.218561 11.182819 8.615275 8.125991 41 H 4.599750 10.742162 8.866494 6.285941 6.313656 42 H 11.053972 5.194373 2.568139 4.800213 6.249704 43 H 11.343235 4.809711 3.514591 4.755530 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639124 2.235955 0.000000 39 H 8.346257 4.693898 2.458677 0.000000 40 H 6.532995 6.343166 4.959136 4.302033 0.000000 41 H 4.108979 4.797100 4.296791 4.958086 2.482185 42 H 2.485606 7.481130 8.871657 10.715892 8.898201 43 H 3.242774 6.967335 8.596854 10.638579 9.472892 41 42 43 41 H 0.000000 42 H 6.538590 0.000000 43 H 7.079589 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276398 0.0637324 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660233740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000008 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3241 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000388 0.000000005 -0.000001125 2 9 0.000000213 0.000002071 -0.000000049 3 9 0.000000478 0.000001057 0.000001095 4 8 -0.000000336 0.000000916 -0.000000686 5 1 -0.000000197 0.000001129 -0.000001125 6 7 0.000000203 0.000002077 0.000000277 7 7 0.000000008 0.000001722 -0.000000554 8 7 0.000000119 0.000001233 -0.000000022 9 7 -0.000000117 -0.000000771 -0.000000081 10 7 -0.000000218 -0.000003619 0.000000645 11 6 0.000000140 0.000002285 -0.000000625 12 6 0.000000450 0.000001716 0.000000461 13 6 0.000000062 0.000000616 0.000000001 14 6 0.000000087 0.000000476 -0.000000312 15 6 0.000000236 0.000001068 0.000000224 16 6 0.000000165 0.000001212 -0.000000133 17 6 0.000000340 0.000001859 0.000000210 18 6 0.000000537 0.000001475 0.000000886 19 6 0.000000699 0.000001325 0.000001253 20 6 0.000000595 0.000001198 0.000000810 21 6 -0.000000117 0.000000057 0.000000119 22 6 -0.000000074 -0.000000229 -0.000000322 23 6 -0.000000574 -0.000000737 -0.000001058 24 6 -0.000000239 -0.000001012 -0.000000465 25 6 -0.000000257 -0.000001574 -0.000000223 26 6 -0.000000519 -0.000001822 -0.000000446 27 6 -0.000000419 -0.000002427 -0.000000510 28 6 -0.000000256 -0.000002546 0.000000307 29 6 -0.000000087 -0.000002395 0.000000695 30 6 -0.000000067 -0.000001702 0.000000463 31 6 -0.000000158 -0.000003052 0.000000511 32 1 0.000000038 0.000002689 -0.000000798 33 1 0.000000525 0.000001452 0.000000809 34 1 -0.000000107 0.000001245 -0.000000624 35 1 0.000000685 0.000001674 0.000001175 36 1 0.000000159 -0.000000177 0.000000448 37 1 -0.000000678 -0.000000852 -0.000001476 38 1 -0.000000689 -0.000001717 -0.000001110 39 1 -0.000000637 -0.000002623 -0.000000691 40 1 0.000000137 -0.000002443 0.000001176 41 1 0.000000095 -0.000001543 0.000000766 42 1 0.000000250 0.000000404 0.000000455 43 1 -0.000000086 0.000000279 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 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= -6.82D-12 DEPred=-7.75D-12 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.63690538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83779 0.16221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64378 0.00000 0.00000 0.00001 0.00001 1.64379 D7 2.86326 -0.00000 0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98106 0.00000 -0.00000 -0.00001 -0.00001 -2.98107 D22 1.22520 -0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00000 -0.00001 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00001 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00001 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00001 -0.00001 -2.96570 D34 0.81832 -0.00000 -0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 0.00000 -0.00000 -0.00001 -0.00001 -0.86350 D37 2.92052 0.00000 -0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 0.00000 -0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55996 -0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45052 -0.00000 0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66976 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 -0.00001 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00001 -0.00001 2.30128 D52 -0.82525 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00000 0.00001 0.00002 0.05979 D54 3.06511 0.00000 0.00000 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 0.00000 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51898 D57 1.22668 0.00000 0.00000 0.00002 0.00002 1.22670 D58 -2.05116 0.00000 0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00001 0.00001 -2.55908 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83434 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00000 -0.00001 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11255 0.00000 0.00000 0.00005 0.00005 -0.11250 D76 3.01607 0.00000 0.00000 0.00005 0.00005 3.01612 D77 1.20738 0.00000 0.00000 0.00005 0.00005 1.20742 D78 -1.94719 0.00000 0.00000 0.00005 0.00005 -1.94714 D79 -2.72967 0.00000 0.00000 0.00004 0.00005 -2.72962 D80 0.39895 0.00000 0.00000 0.00005 0.00005 0.39900 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D83 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11811 -0.00000 0.00000 0.00000 0.00000 -3.11810 D86 0.02448 0.00000 0.00000 0.00001 0.00001 0.02449 D87 0.02606 0.00000 0.00000 0.00001 0.00002 0.02608 D88 -3.11454 0.00000 0.00000 0.00002 0.00002 -3.11451 D89 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13901 D90 0.00427 0.00000 0.00000 0.00001 0.00001 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00001 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.505791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662923 5.297826 7.303312 2 9 0 -1.115650 7.886389 3.839934 3 9 0 3.871885 9.625127 3.880096 4 8 0 3.127799 5.625979 4.908660 5 1 0 3.270923 5.387739 3.971046 6 7 0 5.251983 7.466605 0.949460 7 7 0 4.356786 6.058983 2.460660 8 7 0 4.951642 7.099769 3.082284 9 7 0 2.052707 7.546131 8.478882 10 7 0 -0.381874 9.414939 15.449762 11 6 0 4.559797 6.325035 1.182937 12 6 0 5.476990 7.928117 2.168024 13 6 0 4.940480 7.187591 4.534548 14 6 0 3.542884 6.931888 5.064719 15 6 0 2.414163 8.001715 4.925922 16 6 0 1.062408 7.494058 4.595336 17 6 0 0.109805 8.335917 4.151156 18 6 0 0.327159 9.769156 4.247211 19 6 0 1.611791 10.168326 4.193342 20 6 0 2.643327 9.340765 4.360069 21 6 0 3.073910 7.582647 6.296120 22 6 0 2.299790 6.919797 7.366349 23 6 0 1.022850 5.519407 8.877791 24 6 0 1.327102 6.766026 9.352732 25 6 0 0.954283 7.320373 10.668119 26 6 0 0.241088 6.558327 11.603417 27 6 0 -0.105485 7.092085 12.834206 28 6 0 0.262318 8.406732 13.145946 29 6 0 0.975586 9.178410 12.222381 30 6 0 1.316623 8.633861 10.993346 31 6 0 -0.094610 8.965139 14.422026 32 1 0 4.195688 5.673646 0.401727 33 1 0 5.998552 8.836159 2.433806 34 1 0 0.841147 6.442097 4.726881 35 1 0 -0.509905 10.399816 4.541596 36 1 0 3.695311 8.382444 6.686669 37 1 0 0.469889 4.725157 9.357390 38 1 0 -0.047527 5.538298 11.374959 39 1 0 -0.657194 6.498864 13.554571 40 1 0 1.257358 10.195633 12.470192 41 1 0 1.868435 9.222169 10.270149 42 1 0 5.320285 8.165755 4.818309 43 1 0 5.591578 6.411102 4.944959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139661 0.000000 3 F 5.943354 5.282077 0.000000 4 O 2.826288 4.925291 4.195806 0.000000 5 H 3.701046 5.049997 4.280758 0.977938 0.000000 6 N 7.612909 7.005556 3.892623 4.855443 4.168485 7 N 5.593526 5.932063 3.868761 2.773194 1.977608 8 N 5.646216 6.164807 2.860037 2.972223 2.558469 9 N 2.566860 5.627974 5.364743 4.193959 5.144248 10 N 9.353954 11.732987 12.328659 11.738350 12.701267 11 C 6.848798 6.458186 4.317233 4.052198 3.211429 12 C 6.916409 6.801466 2.896100 4.281311 3.817216 13 C 4.688245 6.135758 2.740764 2.421653 2.518813 14 C 3.348986 4.910510 2.960593 1.379147 1.911669 15 C 3.677956 3.694895 2.419540 2.480665 2.911820 16 C 3.537964 2.338481 3.598081 2.802451 3.115101 17 C 4.645240 1.341893 3.986073 4.126241 4.326299 18 C 5.578244 2.406737 3.566595 5.044503 5.285719 19 C 5.778953 3.573664 2.345466 4.841785 5.065190 20 C 5.096000 4.063947 1.349293 3.786198 4.021396 21 C 2.868053 4.865956 3.262769 2.399271 3.203499 22 C 1.743664 5.003512 4.684470 2.898241 3.849465 23 C 1.713995 5.962868 7.067595 4.494016 5.398826 24 C 2.543326 6.132959 6.678333 4.928691 5.885631 25 C 3.989335 7.157451 7.739610 6.384866 7.345249 26 C 4.701210 7.992256 9.068497 7.349976 8.294773 27 C 6.077617 9.085608 10.119875 8.684347 9.636417 28 C 6.764862 9.421858 10.018455 9.154040 10.116561 29 C 6.303063 8.735445 8.842049 8.410844 9.366018 30 C 4.986522 7.592494 7.623012 7.025035 7.979304 31 C 8.198426 10.685826 11.282773 10.584803 11.547622 32 H 7.361251 6.702821 5.274286 4.631965 3.698239 33 H 7.418191 7.313763 2.690155 4.967028 4.657753 34 H 2.936438 2.588766 4.475947 2.434722 2.754410 35 H 6.195042 2.678912 4.498645 6.013081 6.304054 36 H 3.745092 5.612069 3.074458 3.328886 4.064845 37 H 2.443464 6.553598 8.098397 5.259959 6.107169 38 H 4.422870 7.964359 9.393452 7.204402 8.114968 39 H 6.775225 9.823928 11.130208 9.478390 10.416748 40 H 7.130894 9.243653 8.997276 9.030894 9.970244 41 H 4.923903 7.213649 6.708872 6.577548 7.506565 42 H 5.270346 6.515868 2.260061 3.356429 3.554590 43 H 4.715457 6.955894 3.797530 2.586105 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184882 1.350373 0.000000 9 N 8.181313 6.613576 6.142177 0.000000 10 N 15.677854 14.227934 13.666050 7.616613 0.000000 11 C 1.355292 1.320823 2.088367 7.810723 15.411357 12 C 1.322316 2.198671 1.340903 7.190171 14.592515 13 C 3.609396 2.432173 1.454960 4.901587 12.346272 14 C 4.488017 2.864529 2.437793 3.775504 11.376220 15 C 4.914450 3.691274 3.263634 3.600241 10.980266 16 C 5.553891 4.179618 4.191769 4.008158 11.117297 17 C 6.119522 5.106765 5.110179 4.809141 11.360657 18 C 6.358521 5.761513 5.465210 5.081967 11.230554 19 C 5.574322 5.236782 4.669593 5.043428 11.456408 20 C 4.685063 4.160984 3.461663 4.531463 11.495157 21 C 5.774448 4.321814 3.753371 2.410112 9.954340 22 C 7.084554 5.388694 5.041619 1.300413 8.874605 23 C 9.194324 7.251610 7.177803 2.308104 7.767832 24 C 9.301101 7.561716 7.250324 1.377926 6.863754 25 C 10.627509 8.973880 8.577438 2.459728 5.388565 26 C 11.808507 10.038840 9.751522 3.744387 4.831426 27 C 13.041853 11.339736 10.985198 4.881885 3.509013 28 C 13.211164 11.681264 11.179231 5.072239 2.595965 29 C 12.177709 10.791410 10.181903 4.223542 3.509221 30 C 10.850309 9.416970 8.840346 2.836813 4.832661 31 C 14.571949 13.089498 12.551256 6.476536 1.158051 32 H 2.151853 2.100867 3.129006 8.563819 16.167705 33 H 2.153213 3.226271 2.128753 7.333267 14.507237 34 H 5.896949 4.200268 4.475869 4.094420 11.194362 35 H 7.396385 6.845275 6.545868 5.496609 10.953286 36 H 6.014778 4.867768 4.026812 2.570914 9.720149 37 H 10.053718 8.028197 8.068572 3.351863 7.735409 38 H 11.853025 9.956596 9.808075 4.102394 5.634194 39 H 13.955060 12.182296 11.894911 5.848328 3.488702 40 H 12.495275 11.265392 10.552958 4.856233 3.489184 41 H 10.070037 8.785542 8.104082 2.460019 5.650615 42 H 3.932108 3.305349 2.070268 4.945785 12.128597 43 H 4.146496 2.796506 2.086466 5.128402 12.452150 11 12 13 14 15 11 C 0.000000 12 C 2.093207 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622717 1.516490 0.000000 15 C 4.628708 4.122175 2.682956 1.561347 0.000000 16 C 5.024222 5.056558 3.890637 2.586332 1.481298 17 C 5.714577 5.736356 4.980066 3.819937 2.453979 18 C 6.258352 5.850915 5.294315 4.365695 2.817815 19 C 5.702996 4.905121 4.481225 3.868197 2.423773 20 C 4.781386 3.851010 3.153333 2.666162 1.471652 21 C 5.471206 4.789084 2.596785 1.469617 1.577444 22 C 6.610292 6.175265 3.881244 2.615899 2.671950 23 C 8.507045 8.406083 6.082305 4.783847 4.869793 24 C 8.797178 8.378070 6.037310 4.829519 4.722846 25 C 10.196034 9.647582 7.316290 6.184648 5.963917 26 C 11.282379 10.877391 8.511708 7.334574 7.169000 27 C 12.573993 12.067743 9.713661 8.584939 8.349671 28 C 12.880814 12.162921 9.875610 8.845536 8.506660 29 C 11.952307 11.086747 8.876178 7.929061 7.529438 30 C 10.587398 9.782282 7.545868 6.557558 6.198213 31 C 14.279606 13.501063 11.237172 10.243274 9.869049 32 H 1.080357 3.137543 4.463961 4.873686 5.390925 33 H 3.152845 1.080373 2.872352 4.071640 4.444635 34 H 5.138249 5.499732 4.171006 2.766480 2.224052 35 H 7.320266 6.898264 6.326542 5.359596 3.801153 36 H 5.938967 4.878416 2.758576 2.181299 2.210549 37 H 9.279474 9.328290 7.022077 5.721886 5.844138 38 H 11.212658 10.999962 8.625057 7.392717 7.329285 39 H 13.427752 13.012472 10.638097 9.481864 9.281453 40 H 12.381024 11.361408 9.251387 8.409321 7.941504 41 H 9.910310 8.963295 6.817190 5.928378 5.508910 42 H 4.145181 2.665528 1.087004 2.177682 2.912737 43 H 3.901896 3.166360 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369697 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635651 3.735532 4.064910 3.639396 2.650410 22 C 3.088593 4.139915 4.662525 4.592849 3.875154 23 C 4.715956 5.577406 6.323498 6.625962 6.135025 24 C 4.820053 5.568012 6.007081 6.186760 5.769611 25 C 6.076229 6.649457 6.900571 7.103935 6.835667 26 C 7.117820 7.662458 8.026867 8.355844 8.122733 27 C 8.330939 8.774328 9.005019 9.331497 9.188227 28 C 8.636322 8.996362 9.002660 9.223525 9.150587 29 C 7.811300 8.161130 8.023265 8.114811 8.038884 30 C 6.503716 6.954189 6.912183 6.977232 6.801487 31 C 10.003330 10.292156 10.215243 10.439609 10.434575 32 H 5.542354 6.151450 6.821031 6.423007 5.614807 33 H 5.553284 6.154418 6.026908 4.910632 3.901621 34 H 1.082997 2.110184 3.400528 3.842310 3.432883 35 H 3.304313 2.190014 1.088609 2.162513 3.331278 36 H 3.477798 4.391679 4.383877 3.707709 2.727290 37 H 5.540312 6.346032 7.181659 7.589429 7.141490 38 H 7.142846 7.748210 8.297309 8.704374 8.420696 39 H 9.176891 9.611829 9.914167 10.307563 10.173922 40 H 8.327657 8.601266 8.286409 8.284480 8.271989 41 H 5.986614 6.428086 6.241034 6.155377 5.961842 42 H 4.316296 5.255773 5.275259 4.260728 2.959178 43 H 4.669947 5.863861 6.283111 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587832 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019858 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450119 6.306029 5.208857 4.267804 2.792600 29 C 6.486138 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830693 7.726523 6.622713 5.705709 4.230514 32 H 6.296550 7.324840 9.051760 9.462693 10.891153 33 H 5.004227 6.456257 8.791097 8.601129 9.774772 34 H 2.957803 3.053298 4.256105 4.662572 6.006869 35 H 4.884518 5.290004 6.705991 6.302861 7.011498 36 H 1.085515 2.132787 4.487766 3.915241 4.949058 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716967 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945986 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045259 2.677188 2.147297 42 H 2.751389 4.143466 6.476921 6.202075 7.348260 43 H 3.088172 4.117981 6.093896 6.143304 7.421983 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912152 13.231727 13.614561 12.742852 11.368126 33 H 11.064297 12.184801 12.158894 11.007430 9.758438 34 H 6.903646 8.188242 8.664611 7.980476 6.655711 35 H 8.074054 8.937115 8.865865 7.917890 6.933966 36 H 6.279608 7.341886 7.314936 6.218889 4.926342 37 H 2.908178 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874957 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155670 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626688 9.738909 9.746313 8.644198 7.374247 43 H 8.543095 9.755023 9.981970 9.051311 7.732973 31 32 33 34 35 31 C 0.000000 32 H 15.026954 0.000000 33 H 13.448445 4.169071 0.000000 34 H 10.061670 5.527244 6.130951 0.000000 35 H 9.992681 7.849700 7.017678 4.186073 0.000000 36 H 8.633585 6.862103 4.857737 3.968875 5.133709 37 H 6.629226 9.746031 9.767418 4.952507 7.506905 38 H 4.585855 11.765841 11.286060 6.767830 8.398988 39 H 2.674227 14.043815 13.169407 8.954124 9.822059 40 H 2.674245 13.218547 11.182849 8.615168 8.125734 41 H 4.599749 10.742154 8.866517 6.285852 6.313452 42 H 11.054025 5.194374 2.568140 4.800212 6.249697 43 H 11.343308 4.809710 3.514600 4.755535 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639131 2.235957 0.000000 39 H 8.346272 4.693898 2.458676 0.000000 40 H 6.533025 6.343166 4.959135 4.302033 0.000000 41 H 4.109008 4.797101 4.296791 4.958086 2.482184 42 H 2.485611 7.481130 8.871673 10.715924 8.898263 43 H 3.242771 6.967327 8.596870 10.638621 9.472975 41 42 43 41 H 0.000000 42 H 6.538641 0.000000 43 H 7.079656 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276426 0.0637329 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3681051333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000038 -0.000012 0.000011 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2338 42. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000649 -0.000000363 -0.000001080 2 9 0.000000456 0.000002127 -0.000000075 3 9 0.000000677 0.000001190 0.000001060 4 8 -0.000000027 0.000000351 -0.000001360 5 1 -0.000000332 0.000001316 -0.000000587 6 7 0.000000714 0.000002640 -0.000000273 7 7 -0.000000006 0.000001699 -0.000000654 8 7 0.000000149 0.000001348 -0.000000147 9 7 -0.000000074 -0.000000574 0.000000116 10 7 -0.000000142 -0.000003415 0.000000884 11 6 0.000000047 0.000002162 0.000000028 12 6 0.000000165 0.000001393 0.000000224 13 6 0.000000148 0.000000569 -0.000000105 14 6 -0.000000223 0.000000978 -0.000000007 15 6 0.000000242 0.000000571 0.000000159 16 6 0.000000010 0.000001517 -0.000000077 17 6 0.000000015 0.000001334 0.000000200 18 6 0.000000752 0.000001939 0.000000994 19 6 0.000000636 0.000001439 0.000001068 20 6 0.000000305 0.000001047 0.000000908 21 6 0.000000472 0.000000274 -0.000000048 22 6 -0.000000395 -0.000000270 -0.000000277 23 6 -0.000000372 -0.000000631 -0.000001031 24 6 -0.000000502 -0.000001027 -0.000000395 25 6 -0.000000354 -0.000001501 -0.000000184 26 6 -0.000000410 -0.000001954 -0.000000985 27 6 -0.000000562 -0.000002181 -0.000000027 28 6 -0.000000207 -0.000002671 0.000000238 29 6 0.000000040 -0.000002095 0.000000702 30 6 -0.000000041 -0.000001930 0.000000420 31 6 -0.000000291 -0.000003442 0.000000316 32 1 0.000000062 0.000002724 -0.000000750 33 1 0.000000513 0.000001285 0.000000892 34 1 -0.000000022 0.000001301 -0.000000624 35 1 0.000000651 0.000001525 0.000001147 36 1 0.000000180 -0.000000200 0.000000534 37 1 -0.000000741 -0.000000818 -0.000001453 38 1 -0.000000625 -0.000001671 -0.000001117 39 1 -0.000000579 -0.000002597 -0.000000716 40 1 0.000000149 -0.000002530 0.000001167 41 1 0.000000104 -0.000001515 0.000000720 42 1 0.000000221 0.000000360 0.000000518 43 1 -0.000000155 0.000000300 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 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 0.000000476 RMS 0.000000113 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-13 DEPred=-1.51D-11 R=-6.04D-02 Trust test=-6.04D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.87216049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.36322 0.54053 0.09624 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89810 -0.00000 -0.00001 -0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 -0.00000 -0.00001 1.64378 D7 2.86327 0.00000 -0.00001 -0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 0.00000 0.00001 -0.82765 D21 -2.98107 -0.00000 0.00001 0.00000 0.00001 -2.98106 D22 1.22519 0.00000 0.00001 0.00000 0.00001 1.22520 D23 2.30568 0.00000 0.00001 0.00000 0.00001 2.30569 D24 0.15227 0.00000 0.00001 0.00000 0.00001 0.15228 D25 -1.92466 0.00000 0.00001 0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13970 D30 1.20837 0.00000 0.00001 0.00000 0.00001 1.20837 D31 -1.29081 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96570 0.00000 0.00001 0.00000 0.00001 -2.96569 D34 0.81832 0.00000 0.00001 -0.00000 0.00001 0.81832 D35 -0.48578 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66976 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 -0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 -0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00001 -0.00000 0.00000 2.30128 D52 -0.82526 -0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05979 -0.00000 -0.00001 0.00000 -0.00001 0.05978 D54 3.06512 0.00000 -0.00001 0.00000 -0.00000 3.06512 D55 -2.48635 -0.00000 -0.00001 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00000 -0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83434 0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26980 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11250 -0.00000 -0.00003 0.00000 -0.00003 -0.11253 D76 3.01612 -0.00000 -0.00003 0.00000 -0.00003 3.01609 D77 1.20742 -0.00000 -0.00003 0.00000 -0.00003 1.20739 D78 -1.94714 -0.00000 -0.00003 -0.00000 -0.00003 -1.94717 D79 -2.72962 -0.00000 -0.00003 -0.00000 -0.00003 -2.72965 D80 0.39900 -0.00000 -0.00003 -0.00000 -0.00003 0.39897 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00001 0.00000 0.00001 -3.13710 D83 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D84 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11810 0.00000 -0.00000 0.00000 0.00000 -3.11810 D86 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D87 0.02608 -0.00000 -0.00001 0.00000 -0.00001 0.02607 D88 -3.11451 -0.00000 -0.00001 -0.00000 -0.00001 -3.11452 D89 -3.13901 -0.00000 -0.00001 -0.00000 -0.00001 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13945 0.00000 0.00001 0.00000 0.00001 3.13946 D94 -0.00163 0.00000 0.00000 0.00000 0.00001 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.062070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662861 5.297850 7.303296 2 9 0 -1.115650 7.886347 3.839856 3 9 0 3.871869 9.625131 3.880094 4 8 0 3.127799 5.625982 4.908669 5 1 0 3.270929 5.387740 3.971058 6 7 0 5.252032 7.466607 0.949485 7 7 0 4.356805 6.058993 2.460676 8 7 0 4.951654 7.099780 3.082306 9 7 0 2.052679 7.546143 8.478879 10 7 0 -0.381773 9.414910 15.449813 11 6 0 4.559838 6.325040 1.182956 12 6 0 5.477020 7.928122 2.168052 13 6 0 4.940472 7.187606 4.534570 14 6 0 3.542870 6.931896 5.064724 15 6 0 2.414143 8.001713 4.925904 16 6 0 1.062397 7.494042 4.595300 17 6 0 0.109795 8.335888 4.151096 18 6 0 0.327135 9.769130 4.247143 19 6 0 1.611765 10.168312 4.193293 20 6 0 2.643305 9.340760 4.360046 21 6 0 3.073876 7.582660 6.296115 22 6 0 2.299750 6.919812 7.366341 23 6 0 1.022797 5.519430 8.877779 24 6 0 1.327069 6.766040 9.352727 25 6 0 0.954271 7.320380 10.668123 26 6 0 0.241072 6.558337 11.603419 27 6 0 -0.105473 7.092086 12.834221 28 6 0 0.262362 8.406720 13.145974 29 6 0 0.975634 9.178396 12.222410 30 6 0 1.316643 8.633856 10.993363 31 6 0 -0.094536 8.965116 14.422067 32 1 0 4.195740 5.673650 0.401743 33 1 0 5.998580 8.836163 2.433841 34 1 0 0.841143 6.442080 4.726850 35 1 0 -0.509940 10.399784 4.541508 36 1 0 3.695266 8.382464 6.686665 37 1 0 0.469828 4.725184 9.357375 38 1 0 -0.047567 5.538318 11.374951 39 1 0 -0.657185 6.498867 13.554585 40 1 0 1.257431 10.195609 12.470231 41 1 0 1.868459 9.222162 10.270167 42 1 0 5.320267 8.165773 4.818334 43 1 0 5.591568 6.411122 4.944993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826296 4.925289 4.195807 0.000000 5 H 3.701050 5.049983 4.280757 0.977937 0.000000 6 N 7.612921 7.005555 3.892626 4.855451 4.168496 7 N 5.593535 5.932042 3.868752 2.773197 1.977614 8 N 5.646225 6.164799 2.860034 2.972226 2.558475 9 N 2.566861 5.628018 5.364742 4.193960 5.144248 10 N 9.353954 11.733123 12.328668 11.738347 12.701266 11 C 6.848807 6.458170 4.317228 4.052204 3.211437 12 C 6.916420 6.801468 2.896107 4.281316 3.817225 13 C 4.688257 6.135754 2.740762 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677946 3.694895 2.419539 2.480665 2.911815 16 C 3.537945 2.338481 3.598082 2.802451 3.115092 17 C 4.645218 1.341892 3.986074 4.126240 4.326287 18 C 5.578223 2.406737 3.566595 5.044503 5.285710 19 C 5.778938 3.573664 2.345466 4.841785 5.065184 20 C 5.095989 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262765 2.399271 3.203498 22 C 1.743664 5.003523 4.684466 2.898243 3.849465 23 C 1.713995 5.962879 7.067591 4.494021 5.398829 24 C 2.543326 6.133002 6.678332 4.928693 5.885632 25 C 3.989335 7.157523 7.739612 6.384866 7.345249 26 C 4.701210 7.992323 9.068498 7.349977 8.294774 27 C 6.077616 9.085698 10.119879 8.684347 9.636418 28 C 6.764862 9.421971 10.018462 9.154038 10.116561 29 C 6.303063 8.735564 8.842058 8.410842 9.366017 30 C 4.986522 7.592594 7.623018 7.025034 7.979303 31 C 8.198426 10.685954 11.282782 10.584800 11.547622 32 H 7.361259 6.702799 5.274279 4.631971 3.698246 33 H 7.418201 7.313775 2.690171 4.967033 4.657761 34 H 2.936419 2.588766 4.475948 2.434722 2.754399 35 H 6.195019 2.678911 4.498645 6.013080 6.304044 36 H 3.745097 5.612074 3.074451 3.328886 4.064845 37 H 2.443464 6.553603 8.098393 5.259965 6.107174 38 H 4.422869 7.964403 9.393450 7.204404 8.114969 39 H 6.775224 9.824014 11.130212 9.478390 10.416750 40 H 7.130894 9.243787 8.997288 9.030891 9.970243 41 H 4.923903 7.213751 6.708879 6.577545 7.506563 42 H 5.270354 6.515868 2.260061 3.356429 3.554593 43 H 4.715475 6.955889 3.797528 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613575 6.142173 0.000000 10 N 15.677855 14.227929 13.666034 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901578 12.346243 14 C 4.488022 2.864527 2.437794 3.775503 11.376214 15 C 4.914454 3.691266 3.263633 3.600254 10.980298 16 C 5.553896 4.179606 4.191767 4.008186 11.117365 17 C 6.119523 5.106746 5.110173 4.809179 11.360763 18 C 6.358519 5.761494 5.465203 5.082004 11.230665 19 C 5.574320 5.236765 4.669587 5.043453 11.456485 20 C 4.685064 4.160971 3.461659 4.531476 11.495196 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084560 5.388694 5.041620 1.300413 8.874604 23 C 9.194334 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561718 7.250322 1.377926 6.863753 25 C 10.627514 8.973880 8.577433 2.459728 5.388565 26 C 11.808513 10.038842 9.751518 3.744387 4.831427 27 C 13.041858 11.339737 10.985191 4.881884 3.509013 28 C 13.211167 11.681261 11.179219 5.072238 2.595965 29 C 12.177710 10.791406 10.181890 4.223542 3.509220 30 C 10.850310 9.416966 8.840335 2.836812 4.832660 31 C 14.571951 13.089494 12.551242 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167717 33 H 2.153213 3.226270 2.128752 7.333265 14.507219 34 H 5.896955 4.200259 4.475868 4.094447 11.194427 35 H 7.396382 6.845256 6.545861 5.496651 10.953425 36 H 6.014777 4.867765 4.026809 2.570905 9.720131 37 H 10.053730 8.028206 8.068579 3.351863 7.735409 38 H 11.853033 9.956600 9.808075 4.102393 5.634195 39 H 13.955067 12.182298 11.894906 5.848328 3.488703 40 H 12.495274 11.265385 10.552942 4.856232 3.489182 41 H 10.070036 8.785536 8.104069 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945772 12.128560 43 H 4.146494 2.796509 2.086466 5.128387 12.452100 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628704 4.122181 2.682956 1.561347 0.000000 16 C 5.024216 5.056565 3.890636 2.586332 1.481298 17 C 5.714565 5.736361 4.980064 3.819936 2.453980 18 C 6.258336 5.850918 5.294314 4.365694 2.817815 19 C 5.702982 4.905125 4.481224 3.868197 2.423774 20 C 4.781377 3.851016 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469617 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797183 8.378071 6.037304 4.829519 4.722857 25 C 10.196039 9.647581 7.316276 6.184646 5.963935 26 C 11.282385 10.877390 8.511696 7.334572 7.169015 27 C 12.573999 12.067739 9.713644 8.584937 8.349692 28 C 12.880818 12.162914 9.875587 8.845531 8.506687 29 C 11.952310 11.086739 8.876152 7.929056 7.529468 30 C 10.587400 9.782275 7.545846 6.557554 6.198240 31 C 14.279610 13.501054 11.237146 10.243269 9.869079 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071645 4.444646 34 H 5.138246 5.499738 4.171004 2.766480 2.224052 35 H 7.320250 6.898267 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210550 37 H 9.279486 9.328299 7.022082 5.721890 5.844137 38 H 11.212666 10.999964 8.625050 7.392717 7.329293 39 H 13.427760 13.012469 10.638082 9.481862 9.281472 40 H 12.381025 11.361396 9.251357 8.409316 7.941539 41 H 9.910310 8.963287 6.817166 5.928373 5.508939 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166356 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639399 2.650409 22 C 3.088599 4.139924 4.662533 4.592854 3.875155 23 C 4.715961 5.577413 6.323503 6.625964 6.135024 24 C 4.820077 5.568046 6.007112 6.186781 5.769620 25 C 6.076267 6.649514 6.900627 7.103973 6.835686 26 C 7.117854 7.662509 8.026917 8.355877 8.122749 27 C 8.330984 8.774396 9.005088 9.331543 9.188251 28 C 8.636379 8.996450 9.002752 9.223588 9.150620 29 C 7.811362 8.161225 8.023366 8.114882 8.038921 30 C 6.503770 6.954271 6.912269 6.977292 6.801518 31 C 10.003394 10.292255 10.215347 10.439682 10.434613 32 H 5.542345 6.151432 6.821009 6.422988 5.614795 33 H 5.553296 6.154432 6.026922 4.910646 3.901635 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383882 3.707713 2.727290 37 H 5.540313 6.346034 7.181659 7.589428 7.141488 38 H 7.142866 7.748241 8.297338 8.704392 8.420704 39 H 9.176933 9.611894 9.914231 10.307606 10.173944 40 H 8.327727 8.601374 8.286526 8.284564 8.272032 41 H 5.986672 6.428172 6.241127 6.155443 5.961877 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324843 9.051770 9.462701 10.891162 33 H 5.004231 6.456261 8.791102 8.601128 9.774766 34 H 2.957806 3.053306 4.256113 4.662597 6.006908 35 H 4.884523 5.290013 6.705996 6.302898 7.011566 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730822 4.045258 2.677187 2.147297 42 H 2.751387 4.143463 6.476919 6.202065 7.348241 43 H 3.088172 4.117980 6.093898 6.143292 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912163 13.231738 13.614571 12.742861 11.368133 33 H 11.064292 12.184793 12.158882 11.007416 9.758426 34 H 6.903681 8.188288 8.664667 7.980535 6.655763 35 H 8.074114 8.937200 8.865979 7.918015 6.934071 36 H 6.279599 7.341875 7.314922 6.218873 4.926327 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626671 9.738886 9.746283 8.644165 7.374218 43 H 8.543074 9.754994 9.981930 9.051268 7.732937 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061732 5.527237 6.130961 0.000000 35 H 9.992811 7.849677 7.017692 4.186072 0.000000 36 H 8.633569 6.862099 4.857737 3.968878 5.133716 37 H 6.629226 9.746043 9.767424 4.952512 7.506904 38 H 4.585855 11.765852 11.286059 6.767854 8.399023 39 H 2.674226 14.043828 13.169400 8.954167 9.822137 40 H 2.674246 13.218555 11.182832 8.615233 8.125881 41 H 4.599750 10.742158 8.866504 6.285905 6.313565 42 H 11.053991 5.194374 2.568139 4.800213 6.249700 43 H 11.343262 4.809711 3.514593 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639126 2.235955 0.000000 39 H 8.346262 4.693898 2.458677 0.000000 40 H 6.533006 6.343166 4.959136 4.302033 0.000000 41 H 4.108990 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871662 10.715903 8.898225 43 H 3.242772 6.967333 8.596859 10.638594 9.472925 41 42 43 41 H 0.000000 42 H 6.538610 0.000000 43 H 7.079616 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276409 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668561222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000025 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2011 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2329 1812. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000376 -0.000000027 -0.000001099 2 9 0.000000315 0.000002109 -0.000000008 3 9 0.000000276 0.000001024 0.000001168 4 8 -0.000000285 0.000000779 -0.000000842 5 1 -0.000000235 0.000001173 -0.000001002 6 7 0.000000196 0.000002181 0.000000017 7 7 0.000000129 0.000001784 -0.000000555 8 7 0.000000088 0.000001092 0.000000011 9 7 -0.000000128 -0.000000726 -0.000000218 10 7 -0.000000282 -0.000003577 0.000000611 11 6 0.000000130 0.000002340 -0.000000443 12 6 0.000000380 0.000001608 0.000000427 13 6 0.000000091 0.000000616 -0.000000055 14 6 0.000000048 0.000000593 -0.000000202 15 6 0.000000333 0.000001144 0.000000164 16 6 0.000000145 0.000001283 -0.000000151 17 6 0.000000131 0.000001757 0.000000181 18 6 0.000000505 0.000001499 0.000000921 19 6 0.000000836 0.000001391 0.000001253 20 6 0.000000712 0.000001119 0.000000717 21 6 -0.000000026 0.000000068 0.000000156 22 6 -0.000000088 -0.000000207 -0.000000330 23 6 -0.000000510 -0.000000768 -0.000001039 24 6 -0.000000333 -0.000001035 -0.000000376 25 6 -0.000000261 -0.000001547 -0.000000169 26 6 -0.000000470 -0.000001881 -0.000000559 27 6 -0.000000481 -0.000002510 -0.000000451 28 6 -0.000000231 -0.000002613 0.000000157 29 6 -0.000000024 -0.000002239 0.000000579 30 6 -0.000000060 -0.000001757 0.000000443 31 6 -0.000000193 -0.000003023 0.000000780 32 1 0.000000032 0.000002711 -0.000000786 33 1 0.000000551 0.000001469 0.000000841 34 1 -0.000000099 0.000001221 -0.000000623 35 1 0.000000677 0.000001647 0.000001189 36 1 0.000000137 -0.000000221 0.000000449 37 1 -0.000000692 -0.000000850 -0.000001452 38 1 -0.000000635 -0.000001699 -0.000001092 39 1 -0.000000628 -0.000002618 -0.000000671 40 1 0.000000105 -0.000002440 0.000001179 41 1 0.000000089 -0.000001538 0.000000758 42 1 0.000000237 0.000000378 0.000000466 43 1 -0.000000104 0.000000289 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000086 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.27D-11 DEPred=-4.06D-11 R= 5.60D-01 Trust test= 5.60D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00023 0.00174 0.00199 0.00287 0.00717 Eigenvalues --- 0.01120 0.01196 0.01512 0.01573 0.01646 Eigenvalues --- 0.01809 0.01830 0.01936 0.02001 0.02064 Eigenvalues --- 0.02097 0.02126 0.02145 0.02169 0.02186 Eigenvalues --- 0.02187 0.02207 0.02228 0.02328 0.02391 Eigenvalues --- 0.02449 0.02518 0.02575 0.02618 0.02827 Eigenvalues --- 0.03254 0.03393 0.04302 0.05341 0.05488 Eigenvalues --- 0.05719 0.05888 0.06703 0.06743 0.07456 Eigenvalues --- 0.07687 0.08258 0.09161 0.09927 0.12297 Eigenvalues --- 0.13251 0.14464 0.15432 0.15676 0.15855 Eigenvalues --- 0.15996 0.16005 0.16023 0.16085 0.16243 Eigenvalues --- 0.16931 0.17280 0.18012 0.19414 0.20470 Eigenvalues --- 0.21821 0.22231 0.22727 0.22866 0.23609 Eigenvalues --- 0.23964 0.24127 0.24592 0.24957 0.25004 Eigenvalues --- 0.25453 0.25881 0.27369 0.28504 0.28594 Eigenvalues --- 0.29862 0.30164 0.31241 0.32449 0.32583 Eigenvalues --- 0.32951 0.33658 0.34436 0.34615 0.35014 Eigenvalues --- 0.35053 0.35266 0.35317 0.35407 0.35422 Eigenvalues --- 0.35456 0.35577 0.35677 0.35967 0.36069 Eigenvalues --- 0.36178 0.37603 0.39261 0.40018 0.42313 Eigenvalues --- 0.42580 0.43627 0.45834 0.46186 0.46650 Eigenvalues --- 0.46811 0.47900 0.48703 0.49219 0.49708 Eigenvalues --- 0.51204 0.51960 0.52478 0.53182 0.54387 Eigenvalues --- 0.55569 0.56902 0.57799 0.58761 0.61469 Eigenvalues --- 0.64827 0.68578 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.89505919D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10848 0.89152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74541 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79479 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99854 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00001 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 -0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10671 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00001 0.00000 3.14173 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 0.00000 0.00001 -0.00003 -0.00002 -0.89813 D6 1.64378 0.00000 0.00001 -0.00002 -0.00002 1.64376 D7 2.86326 -0.00000 0.00001 -0.00002 -0.00001 2.86325 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00001 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13440 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00002 0.00001 -0.82763 D21 -2.98106 0.00000 -0.00001 0.00002 0.00001 -2.98105 D22 1.22520 -0.00000 -0.00001 0.00002 0.00001 1.22521 D23 2.30569 -0.00000 -0.00001 0.00003 0.00002 2.30571 D24 0.15228 -0.00000 -0.00001 0.00003 0.00002 0.15230 D25 -1.92465 -0.00000 -0.00001 0.00003 0.00002 -1.92463 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 0.00001 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 0.00000 0.00001 -0.00002 -0.00001 -3.13971 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 0.00000 -0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00001 0.00001 -2.96568 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 -0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 -0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00000 2.45052 D42 -0.06958 -0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00001 0.00001 -2.86868 D48 0.28796 -0.00000 -0.00000 0.00000 0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00000 -0.27982 D50 2.87682 0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00001 0.00001 2.30129 D52 -0.82526 -0.00000 -0.00000 0.00000 0.00000 -0.82526 D53 0.05978 0.00000 0.00001 -0.00001 -0.00001 0.05977 D54 3.06512 0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 -0.00000 0.00000 -0.00001 -0.00001 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 -0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00002 -0.00001 1.22668 D58 -2.05115 0.00000 0.00000 -0.00001 -0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00001 -0.00000 3.13370 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50555 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11253 0.00000 0.00003 -0.00006 -0.00003 -0.11256 D76 3.01609 0.00000 0.00003 -0.00006 -0.00003 3.01606 D77 1.20739 0.00000 0.00003 -0.00006 -0.00003 1.20736 D78 -1.94717 0.00000 0.00003 -0.00006 -0.00003 -1.94721 D79 -2.72965 0.00000 0.00003 -0.00005 -0.00003 -2.72968 D80 0.39897 0.00000 0.00003 -0.00006 -0.00003 0.39894 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00698 D82 -3.13710 -0.00000 -0.00001 0.00002 0.00001 -3.13709 D83 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D84 -0.00083 -0.00000 -0.00001 0.00002 0.00001 -0.00082 D85 -3.11810 -0.00000 -0.00000 0.00005 0.00005 -3.11805 D86 0.02449 0.00000 0.00000 0.00004 0.00004 0.02453 D87 0.02607 0.00000 0.00001 0.00004 0.00004 0.02611 D88 -3.11452 0.00000 0.00001 0.00003 0.00004 -3.11449 D89 -3.13902 0.00000 0.00001 -0.00001 -0.00001 -3.13903 D90 0.00427 0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00001 0.00001 -3.13831 D93 3.13946 -0.00000 -0.00001 0.00001 0.00001 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00001 0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 -0.00001 -0.00001 3.13906 D100 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.875422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662781 5.297876 7.303275 2 9 0 -1.115646 7.886326 3.839770 3 9 0 3.871867 9.625129 3.880100 4 8 0 3.127789 5.625982 4.908675 5 1 0 3.270921 5.387741 3.971064 6 7 0 5.252092 7.466608 0.949515 7 7 0 4.356814 6.059007 2.460689 8 7 0 4.951666 7.099784 3.082331 9 7 0 2.052648 7.546152 8.478875 10 7 0 -0.381664 9.414879 15.449867 11 6 0 4.559876 6.325051 1.182973 12 6 0 5.477062 7.928119 2.168087 13 6 0 4.940462 7.187608 4.534594 14 6 0 3.542853 6.931899 5.064729 15 6 0 2.414125 8.001711 4.925887 16 6 0 1.062387 7.494034 4.595263 17 6 0 0.109791 8.335874 4.151033 18 6 0 0.327125 9.769117 4.247074 19 6 0 1.611754 10.168304 4.193246 20 6 0 2.643293 9.340756 4.360025 21 6 0 3.073840 7.582668 6.296110 22 6 0 2.299702 6.919826 7.366331 23 6 0 1.022727 5.519456 8.877762 24 6 0 1.327027 6.766056 9.352720 25 6 0 0.954255 7.320387 10.668127 26 6 0 0.241099 6.558329 11.603442 27 6 0 -0.105417 7.092068 12.834257 28 6 0 0.262408 8.406707 13.146002 29 6 0 0.975637 9.178399 12.222419 30 6 0 1.316616 8.633868 10.993360 31 6 0 -0.094456 8.965091 14.422110 32 1 0 4.195783 5.673666 0.401753 33 1 0 5.998632 8.836150 2.433888 34 1 0 0.841134 6.442072 4.726813 35 1 0 -0.509959 10.399769 4.541418 36 1 0 3.695224 8.382475 6.686665 37 1 0 0.469740 4.725218 9.357353 38 1 0 -0.047525 5.538304 11.374982 39 1 0 -0.657093 6.498837 13.554637 40 1 0 1.257426 10.195615 12.470235 41 1 0 1.868401 9.222185 10.270148 42 1 0 5.320254 8.165775 4.818365 43 1 0 5.591551 6.411124 4.945027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139610 0.000000 3 F 5.943341 5.282078 0.000000 4 O 2.826307 4.925287 4.195807 0.000000 5 H 3.701056 5.049964 4.280756 0.977936 0.000000 6 N 7.612937 7.005556 3.892629 4.855462 4.168511 7 N 5.593547 5.932013 3.868738 2.773201 1.977623 8 N 5.646239 6.164790 2.860029 2.972231 2.558485 9 N 2.566861 5.628064 5.364740 4.193961 5.144248 10 N 9.353953 11.733268 12.328676 11.738345 12.701265 11 C 6.848820 6.458150 4.317218 4.052212 3.211449 12 C 6.916435 6.801476 2.896116 4.281325 3.817238 13 C 4.688270 6.135750 2.740760 2.421652 2.518820 14 C 3.348998 4.910506 2.960589 1.379149 1.911668 15 C 3.677936 3.694895 2.419539 2.480665 2.911807 16 C 3.537925 2.338481 3.598083 2.802451 3.115079 17 C 4.645195 1.341892 3.986076 4.126239 4.326271 18 C 5.578202 2.406738 3.566595 5.044503 5.285696 19 C 5.778923 3.573665 2.345466 4.841786 5.065174 20 C 5.095978 4.063945 1.349293 3.786198 4.021384 21 C 2.868056 4.865964 3.262759 2.399273 3.203496 22 C 1.743664 5.003535 4.684461 2.898247 3.849465 23 C 1.713995 5.962892 7.067587 4.494028 5.398834 24 C 2.543326 6.133048 6.678329 4.928697 5.885634 25 C 3.989335 7.157600 7.739612 6.384868 7.345251 26 C 4.701209 7.992431 9.068503 7.349977 8.294775 27 C 6.077616 9.085825 10.119886 8.684347 9.636419 28 C 6.764861 9.422091 10.018467 9.154038 10.116560 29 C 6.303063 8.735658 8.842058 8.410843 9.366016 30 C 4.986522 7.592666 7.623015 7.025035 7.979303 31 C 8.198425 10.686089 11.282790 10.584799 11.547621 32 H 7.361271 6.702768 5.274266 4.631979 3.698257 33 H 7.418215 7.313797 2.690195 4.967041 4.657772 34 H 2.936399 2.588765 4.475949 2.434721 2.754385 35 H 6.194995 2.678911 4.498645 6.013080 6.304029 36 H 3.745101 5.612081 3.074443 3.328887 4.064844 37 H 2.443465 6.553608 8.098388 5.259975 6.107181 38 H 4.422867 7.964516 9.393456 7.204403 8.114970 39 H 6.775224 9.824157 11.130222 9.478390 10.416751 40 H 7.130894 9.243875 8.997287 9.030892 9.970242 41 H 4.923903 7.213793 6.708871 6.577547 7.506562 42 H 5.270363 6.515869 2.260062 3.356428 3.554597 43 H 4.715495 6.955883 3.797527 2.586096 2.716844 6 7 8 9 10 6 N 0.000000 7 N 2.250892 0.000000 8 N 2.184884 1.350373 0.000000 9 N 8.181322 6.613572 6.142169 0.000000 10 N 15.677857 14.227923 13.666018 7.616610 0.000000 11 C 1.355293 1.320823 2.088366 7.810727 15.411364 12 C 1.322316 2.198671 1.340903 7.190171 14.592492 13 C 3.609397 2.432174 1.454960 4.901569 12.346212 14 C 4.488029 2.864524 2.437795 3.775501 11.376209 15 C 4.914461 3.691252 3.263631 3.600267 10.980330 16 C 5.553904 4.179588 4.191764 4.008214 11.117436 17 C 6.119526 5.106720 5.110166 4.809217 11.360873 18 C 6.358518 5.761466 5.465194 5.082042 11.230781 19 C 5.574317 5.236739 4.669578 5.043480 11.456565 20 C 4.685066 4.160950 3.461653 4.531489 11.495236 21 C 5.774455 4.321807 3.753370 2.410110 9.954335 22 C 7.084568 5.388695 5.041622 1.300413 8.874603 23 C 9.194348 7.251626 7.177815 2.308104 7.767831 24 C 9.301116 7.561720 7.250322 1.377926 6.863753 25 C 10.627520 8.973880 8.577427 2.459727 5.388564 26 C 11.808522 10.038843 9.751511 3.744386 4.831428 27 C 13.041866 11.339736 10.985181 4.881883 3.509014 28 C 13.211171 11.681257 11.179207 5.072237 2.595965 29 C 12.177711 10.791401 10.181879 4.223542 3.509219 30 C 10.850312 9.416962 8.840327 2.836812 4.832659 31 C 14.571954 13.089489 12.551228 6.476534 1.158051 32 H 2.151853 2.100866 3.129004 8.563827 16.167728 33 H 2.153214 3.226269 2.128751 7.333264 14.507199 34 H 5.896966 4.200246 4.475867 4.094475 11.194494 35 H 7.396380 6.845227 6.545853 5.496695 10.953572 36 H 6.014777 4.867759 4.026807 2.570896 9.720112 37 H 10.053748 8.028219 8.068589 3.351863 7.735408 38 H 11.853044 9.956603 9.808068 4.102391 5.634197 39 H 13.955076 12.182298 11.894895 5.848327 3.488705 40 H 12.495272 11.265378 10.552930 4.856232 3.489180 41 H 10.070035 8.785530 8.104062 2.460019 5.650612 42 H 3.932109 3.305348 2.070268 4.945757 12.128519 43 H 4.146492 2.796515 2.086467 5.128373 12.452049 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622728 1.516490 0.000000 15 C 4.628697 4.122191 2.682956 1.561346 0.000000 16 C 5.024208 5.056577 3.890635 2.586331 1.481298 17 C 5.714547 5.736370 4.980062 3.819935 2.453980 18 C 6.258314 5.850925 5.294312 4.365693 2.817815 19 C 5.702961 4.905131 4.481223 3.868197 2.423776 20 C 4.781362 3.851024 3.153332 2.666160 1.471652 21 C 5.471204 4.789091 2.596784 1.469616 1.577445 22 C 6.610299 6.175275 3.881244 2.615901 2.671953 23 C 8.507067 8.406100 6.082310 4.783853 4.869795 24 C 8.797190 8.378075 6.037297 4.829519 4.722867 25 C 10.196045 9.647580 7.316262 6.184644 5.963953 26 C 11.282395 10.877388 8.511675 7.334569 7.169040 27 C 12.574008 12.067735 9.713620 8.584933 8.349722 28 C 12.880823 12.162907 9.875563 8.845527 8.506716 29 C 11.952310 11.086732 8.876133 7.929053 7.529490 30 C 10.587401 9.782272 7.545832 6.557552 6.198256 31 C 14.279614 13.501045 11.237118 10.243265 9.869111 32 H 1.080357 3.137541 4.463961 4.873686 5.390907 33 H 3.152844 1.080373 2.872348 4.071652 4.444664 34 H 5.138243 5.499750 4.171003 2.766478 2.224051 35 H 7.320226 6.898274 6.326541 5.359596 3.801154 36 H 5.938960 4.878416 2.758575 2.181299 2.210551 37 H 9.279502 9.328311 7.022088 5.721895 5.844136 38 H 11.212678 10.999963 8.625029 7.392713 7.329319 39 H 13.427771 13.012465 10.638055 9.481858 9.281506 40 H 12.381023 11.361388 9.251338 8.409313 7.941559 41 H 9.910306 8.963283 6.817158 5.928371 5.508947 42 H 4.145180 2.665529 1.087004 2.177682 2.912742 43 H 3.901898 3.166351 1.093298 2.117239 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452806 0.000000 19 C 2.759555 2.369700 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635656 3.735540 4.064917 3.639402 2.650409 22 C 3.088605 4.139933 4.662541 4.592859 3.875156 23 C 4.715966 5.577422 6.323509 6.625967 6.135024 24 C 4.820102 5.568082 6.007146 6.186803 5.769630 25 C 6.076308 6.649575 6.900688 7.104014 6.835706 26 C 7.117910 7.662592 8.026999 8.355934 8.122778 27 C 8.331048 8.774494 9.005187 9.331611 9.188286 28 C 8.636440 8.996543 9.002848 9.223655 9.150653 29 C 7.811410 8.161299 8.023443 8.114935 8.038947 30 C 6.503807 6.954327 6.912326 6.977331 6.801536 31 C 10.003461 10.292359 10.215457 10.439758 10.434651 32 H 5.542331 6.151405 6.820977 6.422958 5.614774 33 H 5.553317 6.154455 6.026945 4.910670 3.901658 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304311 2.190013 1.088609 2.162514 3.331277 36 H 3.477804 4.391689 4.383888 3.707718 2.727291 37 H 5.540314 6.346035 7.181658 7.589426 7.141484 38 H 7.142925 7.748328 8.297422 8.704449 8.420734 39 H 9.177005 9.612003 9.914341 10.307682 10.173984 40 H 8.327771 8.601444 8.286600 8.284615 8.272056 41 H 5.986692 6.428205 6.241160 6.155464 5.961884 42 H 4.316300 5.255777 5.275265 4.260736 2.959186 43 H 4.669942 5.863854 6.283108 5.524524 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102579 4.724578 3.019856 2.507617 1.401478 27 C 7.286681 5.975992 4.404505 3.778793 2.422221 28 C 7.450115 6.306028 5.208856 4.267803 2.792599 29 C 6.486135 5.516873 4.957500 3.765375 2.422496 30 C 5.124160 4.130344 3.776465 2.486067 1.400826 31 C 8.830690 7.726521 6.622711 5.705707 4.230513 32 H 6.296546 7.324847 9.051784 9.462710 10.891172 33 H 5.004237 6.456267 8.791110 8.601129 9.774762 34 H 2.957808 3.053313 4.256122 4.662625 6.006949 35 H 4.884529 5.290023 6.706003 6.302937 7.011639 36 H 1.085515 2.132785 4.487764 3.915229 4.949038 37 H 4.931284 3.482704 1.080099 2.213589 2.947505 38 H 6.302165 4.846376 2.716965 2.736112 2.163106 39 H 8.232908 6.871318 5.064992 4.654487 3.406367 40 H 6.945983 6.153615 5.901476 4.635259 3.406823 41 H 4.464759 3.730822 4.045257 2.677187 2.147297 42 H 2.751385 4.143459 6.476917 6.202052 7.348220 43 H 3.088173 4.117980 6.093902 6.143281 7.421937 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790599 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407660 1.386855 0.000000 31 C 3.721557 2.455527 1.437914 2.455452 3.722521 32 H 11.912178 13.231755 13.614582 12.742866 11.368136 33 H 11.064284 12.184782 12.158869 11.007404 9.758419 34 H 6.903737 8.188351 8.664725 7.980581 6.655799 35 H 8.074215 8.937322 8.866100 7.918113 6.934143 36 H 6.279585 7.341859 7.314906 6.218859 4.926316 37 H 2.908176 4.245191 5.286795 5.319337 4.321025 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626643 9.738853 9.746250 8.644137 7.374197 43 H 8.543038 9.754951 9.981889 9.051238 7.732916 31 32 33 34 35 31 C 0.000000 32 H 15.026977 0.000000 33 H 13.448414 4.169069 0.000000 34 H 10.061796 5.527229 6.130979 0.000000 35 H 9.992949 7.849642 7.017717 4.186071 0.000000 36 H 8.633552 6.862093 4.857739 3.968881 5.133724 37 H 6.629223 9.746062 9.767434 4.952516 7.506902 38 H 4.585855 11.765871 11.286052 6.767914 8.399124 39 H 2.674225 14.043848 13.169388 8.954238 9.822273 40 H 2.674246 13.218556 11.182819 8.615275 8.125975 41 H 4.599750 10.742155 8.866499 6.285926 6.313608 42 H 11.053955 5.194372 2.568138 4.800214 6.249706 43 H 11.343215 4.809714 3.514582 4.755527 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639110 2.235955 0.000000 39 H 8.346244 4.693897 2.458678 0.000000 40 H 6.532994 6.343164 4.959136 4.302033 0.000000 41 H 4.108983 4.797098 4.296791 4.958086 2.482185 42 H 2.485604 7.481131 8.871633 10.715867 8.898198 43 H 3.242775 6.967341 8.596820 10.638545 9.472897 41 42 43 41 H 0.000000 42 H 6.538595 0.000000 43 H 7.079606 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276391 0.0637323 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3655285507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000061 0.000034 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3242 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000000302 -0.000001184 2 9 -0.000000045 0.000001992 -0.000000039 3 9 0.000000607 0.000001025 0.000001037 4 8 -0.000000628 0.000001498 -0.000000015 5 1 -0.000000047 0.000000958 -0.000001647 6 7 -0.000000190 0.000001622 0.000000788 7 7 -0.000000003 0.000001727 -0.000000457 8 7 0.000000129 0.000001190 0.000000006 9 7 -0.000000191 -0.000000972 -0.000000125 10 7 -0.000000241 -0.000003842 0.000000412 11 6 0.000000178 0.000002320 -0.000001200 12 6 0.000000691 0.000002025 0.000000748 13 6 -0.000000048 0.000000667 0.000000090 14 6 0.000000389 -0.000000052 -0.000000635 15 6 0.000000128 0.000001306 0.000000358 16 6 0.000000272 0.000000934 -0.000000166 17 6 0.000000834 0.000002361 0.000000225 18 6 0.000000359 0.000001070 0.000000808 19 6 0.000000486 0.000001301 0.000001370 20 6 0.000000695 0.000001284 0.000000822 21 6 -0.000000706 -0.000000126 0.000000171 22 6 0.000000234 -0.000000220 -0.000000339 23 6 -0.000000747 -0.000000825 -0.000001094 24 6 0.000000053 -0.000000938 -0.000000596 25 6 -0.000000186 -0.000001656 -0.000000243 26 6 -0.000000636 -0.000001697 -0.000000010 27 6 -0.000000323 -0.000002750 -0.000000991 28 6 -0.000000286 -0.000002487 0.000000316 29 6 -0.000000116 -0.000002609 0.000000626 30 6 -0.000000090 -0.000001534 0.000000457 31 6 -0.000000119 -0.000002562 0.000000890 32 1 0.000000036 0.000002654 -0.000000852 33 1 0.000000515 0.000001567 0.000000713 34 1 -0.000000163 0.000001273 -0.000000632 35 1 0.000000765 0.000001788 0.000001177 36 1 0.000000156 -0.000000130 0.000000382 37 1 -0.000000606 -0.000000854 -0.000001496 38 1 -0.000000765 -0.000001723 -0.000001102 39 1 -0.000000724 -0.000002646 -0.000000658 40 1 0.000000162 -0.000002354 0.000001215 41 1 0.000000097 -0.000001584 0.000000832 42 1 0.000000267 0.000000448 0.000000404 43 1 -0.000000001 0.000000250 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 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 0.000000729 RMS 0.000000177 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 208 220 DE= 3.05D-11 DEPred=-5.88D-11 R=-5.19D-01 Trust test=-5.19D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.64866742D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.21203 0.21948 0.56849 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74541 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79479 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99854 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10671 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D5 -0.89813 0.00000 0.00002 -0.00000 0.00002 -0.89811 D6 1.64376 0.00000 0.00002 -0.00000 0.00002 1.64378 D7 2.86325 -0.00000 0.00002 -0.00000 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00001 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13440 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13682 0.00000 0.00001 -0.00000 0.00001 -3.13681 D19 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82763 -0.00000 -0.00001 0.00000 -0.00001 -0.82765 D21 -2.98105 0.00000 -0.00001 0.00000 -0.00001 -2.98106 D22 1.22521 -0.00000 -0.00001 0.00000 -0.00001 1.22520 D23 2.30571 -0.00000 -0.00002 0.00000 -0.00002 2.30569 D24 0.15230 -0.00000 -0.00002 0.00000 -0.00002 0.15228 D25 -1.92463 -0.00000 -0.00002 0.00000 -0.00002 -1.92465 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 -0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00001 0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00000 -0.00001 -2.59489 D33 -2.96568 -0.00000 -0.00001 0.00000 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00001 0.00000 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86349 0.00000 -0.00001 0.00000 -0.00001 -0.86350 D37 2.92052 0.00000 -0.00001 0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00001 0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 -0.00000 0.00000 -0.00000 0.00000 -2.55995 D41 2.45052 -0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00001 -0.00000 -0.00001 -2.86869 D48 0.28796 -0.00000 -0.00000 -0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00000 -0.00001 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30129 0.00000 -0.00001 -0.00000 -0.00001 2.30128 D52 -0.82526 0.00000 -0.00000 -0.00000 -0.00000 -0.82526 D53 0.05977 -0.00000 0.00001 0.00000 0.00001 0.05978 D54 3.06511 -0.00000 0.00001 0.00000 0.00001 3.06512 D55 -2.48636 0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00000 0.00000 0.00000 0.51898 D57 1.22668 0.00000 0.00001 0.00000 0.00001 1.22670 D58 -2.05116 0.00000 0.00001 0.00000 0.00001 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50555 0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00001 0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11256 0.00000 0.00004 0.00000 0.00004 -0.11252 D76 3.01606 0.00000 0.00004 0.00000 0.00005 3.01610 D77 1.20736 0.00000 0.00004 0.00000 0.00004 1.20741 D78 -1.94721 0.00000 0.00004 0.00000 0.00004 -1.94716 D79 -2.72968 0.00000 0.00004 0.00000 0.00004 -2.72964 D80 0.39894 0.00000 0.00004 0.00000 0.00004 0.39898 D81 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00001 0.00000 -0.00001 -3.13710 D83 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00001 0.00000 -0.00001 -0.00083 D85 -3.11805 -0.00000 -0.00004 0.00000 -0.00004 -3.11809 D86 0.02453 -0.00000 -0.00003 -0.00000 -0.00003 0.02450 D87 0.02611 -0.00000 -0.00003 -0.00000 -0.00003 0.02608 D88 -3.11449 0.00000 -0.00002 -0.00000 -0.00002 -3.11451 D89 -3.13903 0.00000 0.00001 -0.00000 0.00001 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13831 -0.00000 -0.00001 0.00000 -0.00001 -3.13832 D93 3.13946 -0.00000 -0.00001 0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00001 0.00000 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00001 -0.00000 0.00001 3.13906 D100 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.506329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662879 5.297841 7.303301 2 9 0 -1.115650 7.886366 3.839884 3 9 0 3.871877 9.625128 3.880096 4 8 0 3.127798 5.625979 4.908665 5 1 0 3.270924 5.387739 3.971052 6 7 0 5.252018 7.466608 0.949477 7 7 0 4.356795 6.058992 2.460669 8 7 0 4.951650 7.099776 3.082298 9 7 0 2.052688 7.546138 8.478879 10 7 0 -0.381807 9.414921 15.449795 11 6 0 4.559822 6.325042 1.182948 12 6 0 5.477013 7.928119 2.168044 13 6 0 4.940475 7.187597 4.534562 14 6 0 3.542875 6.931891 5.064722 15 6 0 2.414151 8.001713 4.925910 16 6 0 1.062401 7.494048 4.595313 17 6 0 0.109800 8.335901 4.151118 18 6 0 0.327146 9.769141 4.247169 19 6 0 1.611777 10.168318 4.193312 20 6 0 2.643315 9.340761 4.360055 21 6 0 3.073888 7.582654 6.296117 22 6 0 2.299763 6.919806 7.366343 23 6 0 1.022812 5.519422 8.877783 24 6 0 1.327078 6.766035 9.352728 25 6 0 0.954274 7.320378 10.668121 26 6 0 0.241086 6.558330 11.603422 27 6 0 -0.105468 7.092083 12.834220 28 6 0 0.262347 8.406724 13.145963 29 6 0 0.975607 9.178405 12.222395 30 6 0 1.316625 8.633862 10.993352 31 6 0 -0.094561 8.965125 14.422052 32 1 0 4.195718 5.673654 0.401735 33 1 0 5.998577 8.836157 2.433832 34 1 0 0.841144 6.442087 4.726860 35 1 0 -0.509924 10.399798 4.541542 36 1 0 3.695283 8.382454 6.686667 37 1 0 0.469844 4.725176 9.357379 38 1 0 -0.047536 5.538304 11.374962 39 1 0 -0.657171 6.498860 13.554588 40 1 0 1.257389 10.195624 12.470209 41 1 0 1.868433 9.222171 10.270152 42 1 0 5.320275 8.165762 4.818327 43 1 0 5.591570 6.411111 4.944980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139644 0.000000 3 F 5.943350 5.282077 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049987 4.280757 0.977937 0.000000 6 N 7.612919 7.005558 3.892624 4.855450 4.168494 7 N 5.593534 5.932047 3.868752 2.773196 1.977613 8 N 5.646224 6.164802 2.860034 2.972226 2.558474 9 N 2.566861 5.628001 5.364742 4.193960 5.144248 10 N 9.353954 11.733074 12.328664 11.738349 12.701266 11 C 6.848806 6.458175 4.317227 4.052203 3.211436 12 C 6.916418 6.801470 2.896105 4.281315 3.817224 13 C 4.688254 6.135756 2.740763 2.421653 2.518816 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677950 3.694895 2.419539 2.480665 2.911816 16 C 3.537951 2.338481 3.598081 2.802451 3.115094 17 C 4.645225 1.341892 3.986074 4.126240 4.326290 18 C 5.578230 2.406737 3.566595 5.044503 5.285712 19 C 5.778943 3.573664 2.345466 4.841785 5.065185 20 C 5.095993 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003518 4.684467 2.898243 3.849465 23 C 1.713995 5.962874 7.067593 4.494020 5.398829 24 C 2.543326 6.132985 6.678331 4.928693 5.885632 25 C 3.989335 7.157496 7.739610 6.384867 7.345249 26 C 4.701210 7.992305 9.068498 7.349977 8.294774 27 C 6.077616 9.085671 10.119878 8.684347 9.636418 28 C 6.764862 9.421930 10.018459 9.154040 10.116561 29 C 6.303063 8.735514 8.842052 8.410844 9.366017 30 C 4.986522 7.592550 7.623013 7.025035 7.979304 31 C 8.198426 10.685908 11.282778 10.584802 11.547622 32 H 7.361258 6.702805 5.274278 4.631970 3.698245 33 H 7.418199 7.313775 2.690168 4.967033 4.657760 34 H 2.936425 2.588766 4.475948 2.434722 2.754401 35 H 6.195026 2.678911 4.498645 6.013081 6.304046 36 H 3.745095 5.612072 3.074454 3.328887 4.064845 37 H 2.443464 6.553600 8.098395 5.259965 6.107173 38 H 4.422869 7.964399 9.393452 7.204403 8.114969 39 H 6.775224 9.823993 11.130212 9.478391 10.416749 40 H 7.130894 9.243727 8.997280 9.030893 9.970243 41 H 4.923903 7.213700 6.708873 6.577548 7.506564 42 H 5.270352 6.515868 2.260062 3.356429 3.554592 43 H 4.715470 6.955891 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142174 0.000000 10 N 15.677855 14.227931 13.666039 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592507 13 C 3.609396 2.432173 1.454960 4.901582 12.346253 14 C 4.488021 2.864527 2.437794 3.775503 11.376216 15 C 4.914453 3.691266 3.263633 3.600249 10.980286 16 C 5.553896 4.179608 4.191768 4.008175 11.117341 17 C 6.119524 5.106750 5.110175 4.809163 11.360724 18 C 6.358521 5.761498 5.465205 5.081988 11.230624 19 C 5.574321 5.236768 4.669588 5.043443 11.456456 20 C 4.685064 4.160972 3.461660 4.531470 11.495181 21 C 5.774450 4.321812 3.753371 2.410111 9.954338 22 C 7.084559 5.388694 5.041621 1.300413 8.874604 23 C 9.194332 7.251616 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250323 1.377926 6.863754 25 C 10.627513 8.973880 8.577435 2.459728 5.388565 26 C 11.808512 10.038842 9.751519 3.744387 4.831427 27 C 13.041857 11.339737 10.985193 4.881884 3.509013 28 C 13.211166 11.681262 11.179223 5.072238 2.595965 29 C 12.177709 10.791407 10.181895 4.223542 3.509220 30 C 10.850310 9.416967 8.840339 2.836812 4.832661 31 C 14.571950 13.089495 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167712 33 H 2.153213 3.226270 2.128753 7.333266 14.507224 34 H 5.896955 4.200261 4.475869 4.094437 11.194404 35 H 7.396384 6.845260 6.545863 5.496633 10.953373 36 H 6.014778 4.867765 4.026810 2.570908 9.720137 37 H 10.053729 8.028205 8.068578 3.351863 7.735409 38 H 11.853031 9.956599 9.808074 4.102393 5.634195 39 H 13.955066 12.182298 11.894907 5.848328 3.488703 40 H 12.495273 11.265387 10.552948 4.856232 3.489182 41 H 10.070036 8.785538 8.104075 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945776 12.128571 43 H 4.146495 2.796509 2.086466 5.128393 12.452118 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628704 4.122180 2.682956 1.561347 0.000000 16 C 5.024218 5.056565 3.890637 2.586332 1.481298 17 C 5.714568 5.736362 4.980065 3.819937 2.453980 18 C 6.258340 5.850919 5.294314 4.365694 2.817815 19 C 5.702985 4.905125 4.481224 3.868197 2.423774 20 C 4.781378 3.851015 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596784 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082307 4.783850 4.869793 24 C 8.797182 8.378072 6.037306 4.829519 4.722853 25 C 10.196038 9.647582 7.316281 6.184647 5.963928 26 C 11.282384 10.877390 8.511699 7.334572 7.169012 27 C 12.573998 12.067741 9.713649 8.584938 8.349686 28 C 12.880817 12.162916 9.875595 8.845533 8.506678 29 C 11.952308 11.086742 8.876162 7.929058 7.529455 30 C 10.587398 9.782278 7.545855 6.557556 6.198227 31 C 14.279608 13.501057 11.237155 10.243271 9.869068 32 H 1.080357 3.137543 4.463961 4.873686 5.390919 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138247 5.499738 4.171005 2.766480 2.224052 35 H 7.320254 6.898268 6.326541 5.359596 3.801153 36 H 5.938965 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328298 7.022081 5.721889 5.844137 38 H 11.212665 10.999963 8.625050 7.392716 7.329294 39 H 13.427758 13.012470 10.638085 9.481862 9.281468 40 H 12.381023 11.361400 9.251369 8.409318 7.941523 41 H 9.910308 8.963290 6.817178 5.928375 5.508924 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733514 2.358154 1.332938 0.000000 21 C 2.635652 3.735535 4.064912 3.639398 2.650409 22 C 3.088596 4.139919 4.662529 4.592851 3.875154 23 C 4.715958 5.577410 6.323499 6.625962 6.135024 24 C 4.820067 5.568032 6.007099 6.186772 5.769616 25 C 6.076253 6.649492 6.900605 7.103958 6.835679 26 C 7.117845 7.662495 8.026903 8.355868 8.122745 27 C 8.330971 8.774376 9.005067 9.331529 9.188244 28 C 8.636358 8.996417 9.002717 9.223564 9.150607 29 C 7.811336 8.161185 8.023322 8.114851 8.038905 30 C 6.503746 6.954234 6.912229 6.977264 6.801503 31 C 10.003371 10.292219 10.215309 10.439655 10.434599 32 H 5.542347 6.151436 6.821014 6.422991 5.614795 33 H 5.553295 6.154431 6.026921 4.910645 3.901634 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477800 4.391682 4.383880 3.707712 2.727291 37 H 5.540312 6.346032 7.181657 7.589427 7.141488 38 H 7.142866 7.748240 8.297337 8.704392 8.420705 39 H 9.176924 9.611878 9.914215 10.307596 10.173939 40 H 8.327696 8.601326 8.286472 8.284525 8.272012 41 H 5.986642 6.428128 6.241078 6.155408 5.961858 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462699 10.891159 33 H 5.004230 6.456260 8.791102 8.601129 9.774768 34 H 2.957805 3.053303 4.256110 4.662588 6.006894 35 H 4.884521 5.290008 6.705992 6.302881 7.011539 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751387 4.143464 6.476920 6.202068 7.348247 43 H 3.088172 4.117981 6.093898 6.143297 7.421969 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912161 13.231735 13.614567 12.742856 11.368129 33 H 11.064293 12.184795 12.158886 11.007421 9.758431 34 H 6.903672 8.188275 8.664647 7.980511 6.655741 35 H 8.074097 8.937173 8.865936 7.917961 6.934023 36 H 6.279600 7.341878 7.314926 6.218879 4.926332 37 H 2.908177 4.245191 5.286797 5.319338 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626675 9.738892 9.746293 8.644177 7.374230 43 H 8.543079 9.755002 9.981945 9.051287 7.732954 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448434 4.169070 0.000000 34 H 10.061710 5.527239 6.130960 0.000000 35 H 9.992763 7.849681 7.017692 4.186072 0.000000 36 H 8.633574 6.862099 4.857738 3.968877 5.133713 37 H 6.629226 9.746041 9.767424 4.952510 7.506902 38 H 4.585855 11.765850 11.286058 6.767853 8.399021 39 H 2.674226 14.043825 13.169402 8.954158 9.822118 40 H 2.674246 13.218550 11.182838 8.615205 8.125814 41 H 4.599750 10.742154 8.866510 6.285879 6.313506 42 H 11.054002 5.194374 2.568139 4.800213 6.249699 43 H 11.343279 4.809711 3.514594 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235956 0.000000 39 H 8.346263 4.693898 2.458677 0.000000 40 H 6.533014 6.343165 4.959136 4.302033 0.000000 41 H 4.108998 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871662 10.715907 8.898240 43 H 3.242772 6.967333 8.596858 10.638600 9.472948 41 42 43 41 H 0.000000 42 H 6.538624 0.000000 43 H 7.079637 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276415 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673168154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000063 -0.000032 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2149 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3173 1142. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000476 -0.000000086 -0.000001139 2 9 0.000000249 0.000002077 -0.000000078 3 9 0.000000651 0.000001136 0.000001052 4 8 -0.000000242 0.000000786 -0.000000851 5 1 -0.000000225 0.000001184 -0.000000981 6 7 0.000000419 0.000002250 0.000000206 7 7 -0.000000078 0.000001677 -0.000000597 8 7 0.000000184 0.000001347 -0.000000099 9 7 -0.000000074 -0.000000747 0.000000034 10 7 -0.000000147 -0.000003579 0.000000719 11 6 0.000000120 0.000002231 -0.000000458 12 6 0.000000354 0.000001634 0.000000346 13 6 0.000000057 0.000000603 -0.000000002 14 6 -0.000000031 0.000000576 -0.000000246 15 6 0.000000165 0.000000838 0.000000247 16 6 0.000000131 0.000001296 -0.000000098 17 6 0.000000345 0.000001653 0.000000231 18 6 0.000000554 0.000001631 0.000000903 19 6 0.000000640 0.000001403 0.000001174 20 6 0.000000467 0.000001118 0.000000892 21 6 0.000000022 0.000000127 0.000000032 22 6 -0.000000174 -0.000000260 -0.000000311 23 6 -0.000000529 -0.000000705 -0.000001060 24 6 -0.000000303 -0.000000976 -0.000000458 25 6 -0.000000299 -0.000001556 -0.000000201 26 6 -0.000000482 -0.000001844 -0.000000632 27 6 -0.000000461 -0.000002399 -0.000000373 28 6 -0.000000233 -0.000002622 0.000000258 29 6 -0.000000016 -0.000002284 0.000000655 30 6 -0.000000077 -0.000001791 0.000000430 31 6 -0.000000256 -0.000003102 0.000000535 32 1 0.000000051 0.000002697 -0.000000782 33 1 0.000000509 0.000001362 0.000000822 34 1 -0.000000072 0.000001320 -0.000000631 35 1 0.000000682 0.000001635 0.000001160 36 1 0.000000177 -0.000000167 0.000000479 37 1 -0.000000698 -0.000000833 -0.000001464 38 1 -0.000000667 -0.000001700 -0.000001108 39 1 -0.000000614 -0.000002620 -0.000000683 40 1 0.000000142 -0.000002457 0.000001187 41 1 0.000000083 -0.000001534 0.000000756 42 1 0.000000244 0.000000405 0.000000474 43 1 -0.000000090 0.000000274 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 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= 1.00D-11 DEPred=-7.51D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.43909306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66277 0.33723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00001 0.00001 0.00000 -0.89811 D6 1.64378 0.00000 -0.00001 0.00001 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00001 0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00000 -0.82765 D21 -2.98106 -0.00000 0.00000 -0.00001 -0.00000 -2.98106 D22 1.22520 0.00000 0.00000 -0.00001 -0.00000 1.22519 D23 2.30569 0.00000 0.00001 -0.00001 -0.00000 2.30569 D24 0.15228 0.00000 0.00001 -0.00001 -0.00000 0.15228 D25 -1.92465 0.00000 0.00001 -0.00001 -0.00000 -1.92465 D26 -0.00643 0.00000 0.00000 -0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55995 0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 -0.00000 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 -0.00000 -0.00000 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00001 0.00000 -0.00001 -0.11253 D76 3.01610 -0.00000 -0.00002 0.00000 -0.00001 3.01609 D77 1.20741 -0.00000 -0.00001 0.00000 -0.00001 1.20740 D78 -1.94716 -0.00000 -0.00001 0.00000 -0.00001 -1.94717 D79 -2.72964 0.00000 -0.00001 0.00000 -0.00001 -2.72965 D80 0.39898 -0.00000 -0.00001 0.00000 -0.00001 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11809 0.00000 0.00001 0.00001 0.00002 -3.11807 D86 0.02450 0.00000 0.00001 0.00001 0.00002 0.02452 D87 0.02608 0.00000 0.00001 0.00001 0.00002 0.02610 D88 -3.11451 -0.00000 0.00001 0.00001 0.00002 -3.11449 D89 -3.13902 -0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.246586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662856 5.297851 7.303293 2 9 0 -1.115648 7.886368 3.839858 3 9 0 3.871880 9.625129 3.880099 4 8 0 3.127791 5.625982 4.908666 5 1 0 3.270922 5.387740 3.971054 6 7 0 5.252030 7.466602 0.949485 7 7 0 4.356800 6.058989 2.460674 8 7 0 4.951653 7.099773 3.082305 9 7 0 2.052682 7.546140 8.478880 10 7 0 -0.381783 9.414910 15.449810 11 6 0 4.559833 6.325037 1.182954 12 6 0 5.477020 7.928116 2.168051 13 6 0 4.940471 7.187597 4.534569 14 6 0 3.542869 6.931893 5.064723 15 6 0 2.414146 8.001715 4.925906 16 6 0 1.062399 7.494051 4.595302 17 6 0 0.109800 8.335903 4.151099 18 6 0 0.327146 9.769144 4.247149 19 6 0 1.611778 10.168320 4.193299 20 6 0 2.643314 9.340763 4.360050 21 6 0 3.073878 7.582657 6.296116 22 6 0 2.299750 6.919811 7.366341 23 6 0 1.022793 5.519430 8.877777 24 6 0 1.327069 6.766039 9.352727 25 6 0 0.954272 7.320378 10.668123 26 6 0 0.241102 6.558324 11.603433 27 6 0 -0.105446 7.092073 12.834233 28 6 0 0.262358 8.406719 13.145972 29 6 0 0.975600 9.178407 12.222395 30 6 0 1.316612 8.633866 10.993350 31 6 0 -0.094543 8.965116 14.422064 32 1 0 4.195733 5.673648 0.401740 33 1 0 5.998583 8.836154 2.433841 34 1 0 0.841139 6.442090 4.726850 35 1 0 -0.509925 10.399801 4.541515 36 1 0 3.695273 8.382458 6.686667 37 1 0 0.469819 4.725186 9.357372 38 1 0 -0.047509 5.538294 11.374976 39 1 0 -0.657135 6.498845 13.554607 40 1 0 1.257373 10.195630 12.470206 41 1 0 1.868406 9.222181 10.270144 42 1 0 5.320272 8.165762 4.818334 43 1 0 5.591565 6.411110 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139638 0.000000 3 F 5.943348 5.282077 0.000000 4 O 2.826295 4.925289 4.195807 0.000000 5 H 3.701050 5.049984 4.280758 0.977937 0.000000 6 N 7.612919 7.005554 3.892628 4.855450 4.168494 7 N 5.593534 5.932044 3.868755 2.773197 1.977614 8 N 5.646225 6.164799 2.860035 2.972226 2.558474 9 N 2.566861 5.628018 5.364743 4.193959 5.144248 10 N 9.353954 11.733114 12.328668 11.738347 12.701267 11 C 6.848806 6.458171 4.317230 4.052203 3.211436 12 C 6.916419 6.801466 2.896107 4.281316 3.817224 13 C 4.688256 6.135754 2.740762 2.421653 2.518815 14 C 3.348991 4.910508 2.960591 1.379148 1.911669 15 C 3.677947 3.694895 2.419540 2.480665 2.911816 16 C 3.537946 2.338481 3.598082 2.802450 3.115093 17 C 4.645220 1.341892 3.986074 4.126239 4.326288 18 C 5.578226 2.406737 3.566596 5.044503 5.285711 19 C 5.778939 3.573664 2.345466 4.841785 5.065184 20 C 5.095990 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003524 4.684466 2.898243 3.849466 23 C 1.713995 5.962881 7.067592 4.494020 5.398829 24 C 2.543326 6.133003 6.678332 4.928692 5.885632 25 C 3.989335 7.157521 7.739612 6.384866 7.345249 26 C 4.701210 7.992344 9.068502 7.349975 8.294774 27 C 6.077616 9.085713 10.119882 8.684345 9.636417 28 C 6.764862 9.421964 10.018462 9.154038 10.116561 29 C 6.303063 8.735537 8.842053 8.410843 9.366017 30 C 4.986522 7.592568 7.623013 7.025035 7.979304 31 C 8.198426 10.685945 11.282781 10.584801 11.547622 32 H 7.361258 6.702802 5.274283 4.631971 3.698246 33 H 7.418200 7.313772 2.690169 4.967033 4.657760 34 H 2.936420 2.588765 4.475948 2.434721 2.754401 35 H 6.195022 2.678912 4.498645 6.013080 6.304045 36 H 3.745096 5.612074 3.074451 3.328886 4.064845 37 H 2.443465 6.553604 8.098393 5.259965 6.107173 38 H 4.422868 7.964444 9.393456 7.204401 8.114968 39 H 6.775224 9.824041 11.130217 9.478388 10.416749 40 H 7.130894 9.243745 8.997281 9.030893 9.970244 41 H 4.923903 7.213705 6.708871 6.577548 7.506564 42 H 5.270354 6.515868 2.260060 3.356429 3.554592 43 H 4.715474 6.955889 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613575 6.142173 0.000000 10 N 15.677856 14.227931 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190170 14.592506 13 C 3.609396 2.432173 1.454960 4.901578 12.346246 14 C 4.488021 2.864528 2.437794 3.775503 11.376216 15 C 4.914454 3.691268 3.263634 3.600254 10.980295 16 C 5.553895 4.179608 4.191767 4.008186 11.117360 17 C 6.119522 5.106749 5.110173 4.809179 11.360755 18 C 6.358519 5.761497 5.465204 5.082005 11.230658 19 C 5.574320 5.236768 4.669587 5.043454 11.456480 20 C 4.685065 4.160974 3.461660 4.531476 11.495193 21 C 5.774450 4.321813 3.753371 2.410111 9.954339 22 C 7.084559 5.388695 5.041620 1.300413 8.874605 23 C 9.194333 7.251616 7.177808 2.308104 7.767832 24 C 9.301107 7.561718 7.250322 1.377926 6.863754 25 C 10.627514 8.973880 8.577433 2.459728 5.388565 26 C 11.808513 10.038841 9.751516 3.744387 4.831427 27 C 13.041858 11.339736 10.985190 4.881884 3.509013 28 C 13.211168 11.681262 11.179221 5.072239 2.595965 29 C 12.177711 10.791408 10.181894 4.223542 3.509220 30 C 10.850311 9.416968 8.840339 2.836813 4.832661 31 C 14.571952 13.089495 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167717 33 H 2.153213 3.226270 2.128753 7.333265 14.507222 34 H 5.896954 4.200261 4.475868 4.094447 11.194421 35 H 7.396382 6.845259 6.545862 5.496652 10.953416 36 H 6.014778 4.867766 4.026810 2.570906 9.720134 37 H 10.053729 8.028206 8.068578 3.351863 7.735408 38 H 11.853032 9.956598 9.808070 4.102393 5.634196 39 H 13.955067 12.182297 11.894903 5.848328 3.488703 40 H 12.495275 11.265388 10.552948 4.856233 3.489183 41 H 10.070037 8.785539 8.104076 2.460020 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128565 43 H 4.146494 2.796508 2.086466 5.128387 12.452105 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628706 4.122181 2.682956 1.561347 0.000000 16 C 5.024218 5.056564 3.890636 2.586332 1.481298 17 C 5.714566 5.736359 4.980064 3.819936 2.453980 18 C 6.258338 5.850917 5.294314 4.365695 2.817815 19 C 5.702985 4.905124 4.481224 3.868197 2.423774 20 C 4.781380 3.851015 3.153333 2.666161 1.471652 21 C 5.471206 4.789086 2.596785 1.469617 1.577444 22 C 6.610295 6.175268 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082306 4.783850 4.869794 24 C 8.797183 8.378071 6.037304 4.829519 4.722856 25 C 10.196039 9.647581 7.316277 6.184646 5.963934 26 C 11.282386 10.877389 8.511692 7.334571 7.169021 27 C 12.574000 12.067739 9.713642 8.584937 8.349696 28 C 12.880819 12.162915 9.875590 8.845532 8.506685 29 C 11.952310 11.086742 8.876159 7.929058 7.529460 30 C 10.587400 9.782278 7.545853 6.557556 6.198231 31 C 14.279611 13.501056 11.237149 10.243270 9.869077 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872351 4.071644 4.444645 34 H 5.138247 5.499737 4.171004 2.766480 2.224052 35 H 7.320252 6.898266 6.326541 5.359596 3.801153 36 H 5.938965 4.878416 2.758576 2.181299 2.210549 37 H 9.279485 9.328298 7.022082 5.721890 5.844137 38 H 11.212667 10.999961 8.625041 7.392715 7.329304 39 H 13.427761 13.012468 10.638076 9.481861 9.281479 40 H 12.381026 11.361401 9.251368 8.409319 7.941526 41 H 9.910310 8.963291 6.817179 5.928376 5.508924 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064914 3.639399 2.650409 22 C 3.088600 4.139925 4.662534 4.592854 3.875155 23 C 4.715962 5.577415 6.323505 6.625965 6.135025 24 C 4.820077 5.568047 6.007114 6.186782 5.769621 25 C 6.076266 6.649513 6.900627 7.103973 6.835686 26 C 7.117865 7.662526 8.026935 8.355890 8.122757 27 C 8.330992 8.774409 9.005102 9.331553 9.188256 28 C 8.636375 8.996445 9.002747 9.223585 9.150618 29 C 7.811347 8.161203 8.023342 8.114865 8.038911 30 C 6.503754 6.954248 6.912245 6.977274 6.801507 31 C 10.003389 10.292249 10.215341 10.439677 10.434610 32 H 5.542347 6.151434 6.821012 6.422991 5.614798 33 H 5.553294 6.154429 6.026919 4.910643 3.901633 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383882 3.707713 2.727290 37 H 5.540313 6.346035 7.181660 7.589428 7.141488 38 H 7.142889 7.748275 8.297372 8.704416 8.420718 39 H 9.176948 9.611916 9.914255 10.307623 10.173954 40 H 8.327704 8.601340 8.286488 8.284536 8.272016 41 H 5.986644 6.428132 6.241083 6.155410 5.961858 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516874 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324844 9.051770 9.462701 10.891162 33 H 5.004230 6.456260 8.791102 8.601128 9.774767 34 H 2.957805 3.053306 4.256113 4.662597 6.006906 35 H 4.884524 5.290015 6.705999 6.302900 7.011566 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846377 2.716966 2.736114 2.163107 39 H 8.232910 6.871318 5.064992 4.654487 3.406367 40 H 6.945985 6.153615 5.901476 4.635259 3.406823 41 H 4.464762 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143463 6.476919 6.202065 7.348242 43 H 3.088172 4.117979 6.093897 6.143292 7.421961 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912165 13.231740 13.614571 12.742860 11.368132 33 H 11.064290 12.184792 12.158884 11.007420 9.758431 34 H 6.903691 8.188294 8.664662 7.980521 6.655748 35 H 8.074137 8.937217 8.865973 7.917987 6.934043 36 H 6.279597 7.341874 7.314924 6.218878 4.926332 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626667 9.738884 9.746287 8.644174 7.374228 43 H 8.543066 9.754988 9.981933 9.051280 7.732950 31 32 33 34 35 31 C 0.000000 32 H 15.026966 0.000000 33 H 13.448432 4.169070 0.000000 34 H 10.061727 5.527239 6.130959 0.000000 35 H 9.992803 7.849680 7.017689 4.186072 0.000000 36 H 8.633572 6.862100 4.857737 3.968878 5.133716 37 H 6.629225 9.746043 9.767424 4.952512 7.506906 38 H 4.585856 11.765855 11.286054 6.767875 8.399065 39 H 2.674227 14.043830 13.169398 8.954180 9.822167 40 H 2.674246 13.218553 11.182838 8.615212 8.125834 41 H 4.599750 10.742156 8.866511 6.285880 6.313513 42 H 11.053996 5.194374 2.568139 4.800213 6.249700 43 H 11.343266 4.809711 3.514594 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639121 2.235957 0.000000 39 H 8.346259 4.693898 2.458677 0.000000 40 H 6.533014 6.343164 4.959136 4.302033 0.000000 41 H 4.109000 4.797099 4.296791 4.958086 2.482184 42 H 2.485608 7.481131 8.871653 10.715898 8.898239 43 H 3.242772 6.967333 8.596841 10.638582 9.472944 41 42 43 41 H 0.000000 42 H 6.538626 0.000000 43 H 7.079638 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668422846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000025 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2453 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000422 -0.000000086 -0.000001084 2 9 0.000000240 0.000002075 -0.000000062 3 9 0.000000467 0.000001108 0.000001094 4 8 -0.000000193 0.000000701 -0.000000988 5 1 -0.000000264 0.000001195 -0.000000893 6 7 0.000000340 0.000002277 0.000000070 7 7 0.000000013 0.000001669 -0.000000593 8 7 0.000000110 0.000001275 -0.000000016 9 7 -0.000000133 -0.000000654 -0.000000174 10 7 -0.000000235 -0.000003513 0.000000729 11 6 0.000000101 0.000002289 -0.000000387 12 6 0.000000391 0.000001574 0.000000329 13 6 0.000000088 0.000000595 0.000000005 14 6 -0.000000067 0.000000700 -0.000000169 15 6 0.000000231 0.000000922 0.000000120 16 6 0.000000152 0.000001358 -0.000000118 17 6 0.000000273 0.000001648 0.000000244 18 6 0.000000574 0.000001583 0.000000951 19 6 0.000000751 0.000001506 0.000001150 20 6 0.000000524 0.000001007 0.000000870 21 6 0.000000105 0.000000110 0.000000095 22 6 -0.000000140 -0.000000236 -0.000000321 23 6 -0.000000489 -0.000000749 -0.000001065 24 6 -0.000000355 -0.000001043 -0.000000381 25 6 -0.000000280 -0.000001529 -0.000000196 26 6 -0.000000521 -0.000001889 -0.000000622 27 6 -0.000000480 -0.000002199 -0.000000296 28 6 -0.000000258 -0.000002577 0.000000310 29 6 -0.000000078 -0.000002337 0.000000802 30 6 -0.000000017 -0.000001769 0.000000482 31 6 -0.000000134 -0.000003291 0.000000308 32 1 0.000000037 0.000002715 -0.000000768 33 1 0.000000524 0.000001411 0.000000858 34 1 -0.000000078 0.000001284 -0.000000630 35 1 0.000000672 0.000001622 0.000001177 36 1 0.000000145 -0.000000210 0.000000470 37 1 -0.000000707 -0.000000858 -0.000001454 38 1 -0.000000689 -0.000001702 -0.000001131 39 1 -0.000000642 -0.000002599 -0.000000738 40 1 0.000000162 -0.000002503 0.000001162 41 1 0.000000140 -0.000001540 0.000000742 42 1 0.000000239 0.000000377 0.000000471 43 1 -0.000000098 0.000000283 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000051 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= -6.09D-11 DEPred=-7.25D-12 R= 8.41D+00 Trust test= 8.41D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.10885619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20137 0.79863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 -0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D20 -0.82765 0.00000 0.00000 0.00001 0.00001 -0.82764 D21 -2.98106 0.00000 0.00000 0.00001 0.00001 -2.98105 D22 1.22519 0.00000 0.00000 0.00001 0.00001 1.22521 D23 2.30569 -0.00000 0.00000 0.00002 0.00002 2.30571 D24 0.15228 0.00000 0.00000 0.00002 0.00002 0.15229 D25 -1.92465 -0.00000 0.00000 0.00002 0.00002 -1.92463 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59489 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 -0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 -0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 0.00001 0.00000 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00001 0.00000 -2.39752 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00001 0.00001 -2.86867 D48 0.28796 -0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00001 0.00001 2.30129 D52 -0.82526 -0.00000 -0.00000 0.00001 0.00001 -0.82525 D53 0.05978 0.00000 0.00000 -0.00002 -0.00001 0.05977 D54 3.06512 0.00000 0.00000 -0.00001 -0.00001 3.06511 D55 -2.48636 -0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22669 0.00000 0.00000 -0.00002 -0.00001 1.22668 D58 -2.05115 0.00000 0.00000 -0.00001 -0.00001 -2.05117 D59 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 0.00000 -0.25173 D75 -0.11253 0.00000 0.00001 -0.00003 -0.00002 -0.11255 D76 3.01609 0.00000 0.00001 -0.00003 -0.00002 3.01607 D77 1.20740 -0.00000 0.00001 -0.00003 -0.00002 1.20737 D78 -1.94717 0.00000 0.00001 -0.00003 -0.00002 -1.94719 D79 -2.72965 -0.00000 0.00001 -0.00003 -0.00002 -2.72967 D80 0.39897 0.00000 0.00001 -0.00003 -0.00002 0.39895 D81 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00001 0.00001 -3.13709 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D85 -3.11807 -0.00000 -0.00002 -0.00000 -0.00002 -3.11809 D86 0.02452 -0.00000 -0.00002 -0.00001 -0.00002 0.02449 D87 0.02610 -0.00000 -0.00002 -0.00001 -0.00003 0.02608 D88 -3.11449 -0.00000 -0.00002 -0.00001 -0.00003 -3.11452 D89 -3.13902 0.00000 -0.00000 -0.00001 -0.00001 -3.13902 D90 0.00427 0.00000 -0.00000 -0.00000 -0.00001 0.00427 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13945 -0.00000 -0.00000 0.00001 0.00001 3.13946 D94 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D100 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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=-3.992835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662819 5.297867 7.303286 2 9 0 -1.115646 7.886321 3.839791 3 9 0 3.871866 9.625132 3.880102 4 8 0 3.127793 5.625985 4.908676 5 1 0 3.270927 5.387742 3.971065 6 7 0 5.252067 7.466608 0.949505 7 7 0 4.356805 6.059005 2.460687 8 7 0 4.951659 7.099786 3.082323 9 7 0 2.052662 7.546150 8.478879 10 7 0 -0.381708 9.414888 15.449850 11 6 0 4.559857 6.325048 1.182969 12 6 0 5.477045 7.928121 2.168074 13 6 0 4.940464 7.187612 4.534586 14 6 0 3.542859 6.931901 5.064729 15 6 0 2.414129 8.001714 4.925894 16 6 0 1.062391 7.494034 4.595276 17 6 0 0.109792 8.335872 4.151047 18 6 0 0.327123 9.769115 4.247082 19 6 0 1.611752 10.168304 4.193250 20 6 0 2.643293 9.340758 4.360030 21 6 0 3.073851 7.582670 6.296112 22 6 0 2.299722 6.919823 7.366337 23 6 0 1.022762 5.519445 8.877772 24 6 0 1.327048 6.766050 9.352726 25 6 0 0.954265 7.320384 10.668129 26 6 0 0.241074 6.558338 11.603428 27 6 0 -0.105454 7.092081 12.834238 28 6 0 0.262391 8.406710 13.145995 29 6 0 0.975655 9.178390 12.222427 30 6 0 1.316647 8.633856 10.993373 31 6 0 -0.094487 8.965100 14.422097 32 1 0 4.195761 5.673662 0.401752 33 1 0 5.998613 8.836156 2.433869 34 1 0 0.841138 6.442073 4.726831 35 1 0 -0.509960 10.399768 4.541426 36 1 0 3.695237 8.382477 6.686664 37 1 0 0.469787 4.725201 9.357367 38 1 0 -0.047571 5.538321 11.374958 39 1 0 -0.657159 6.498859 13.554605 40 1 0 1.257460 10.195600 12.470252 41 1 0 1.868457 9.222164 10.270173 42 1 0 5.320257 8.165779 4.818353 43 1 0 5.591558 6.411129 4.945015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139626 0.000000 3 F 5.943341 5.282080 0.000000 4 O 2.826299 4.925283 4.195806 0.000000 5 H 3.701052 5.049966 4.280757 0.977937 0.000000 6 N 7.612927 7.005546 3.892631 4.855457 4.168503 7 N 5.593537 5.932009 3.868742 2.773198 1.977617 8 N 5.646230 6.164786 2.860031 2.972228 2.558480 9 N 2.566861 5.628058 5.364739 4.193959 5.144247 10 N 9.353954 11.733229 12.328673 11.738345 12.701266 11 C 6.848811 6.458143 4.317223 4.052208 3.211443 12 C 6.916427 6.801468 2.896116 4.281321 3.817232 13 C 4.688261 6.135749 2.740759 2.421652 2.518818 14 C 3.348993 4.910505 2.960589 1.379148 1.911668 15 C 3.677940 3.694895 2.419539 2.480665 2.911812 16 C 3.537935 2.338481 3.598083 2.802448 3.115082 17 C 4.645210 1.341892 3.986076 4.126235 4.326273 18 C 5.578218 2.406737 3.566596 5.044500 5.285697 19 C 5.778934 3.573665 2.345466 4.841785 5.065175 20 C 5.095984 4.063946 1.349293 3.786198 4.021387 21 C 2.868054 4.865964 3.262758 2.399272 3.203497 22 C 1.743664 5.003537 4.684460 2.898244 3.849465 23 C 1.713995 5.962898 7.067587 4.494022 5.398830 24 C 2.543326 6.133043 6.678328 4.928693 5.885633 25 C 3.989335 7.157585 7.739611 6.384866 7.345249 26 C 4.701210 7.992390 9.068498 7.349976 8.294774 27 C 6.077616 9.085779 10.119880 8.684346 9.636418 28 C 6.764862 9.422061 10.018465 9.154037 10.116560 29 C 6.303063 8.735650 8.842059 8.410841 9.366016 30 C 4.986522 7.592667 7.623018 7.025033 7.979303 31 C 8.198426 10.686053 11.282786 10.584798 11.547621 32 H 7.361262 6.702761 5.274272 4.631974 3.698251 33 H 7.418209 7.313787 2.690191 4.967039 4.657768 34 H 2.936406 2.588764 4.475950 2.434719 2.754391 35 H 6.195016 2.678911 4.498645 6.013079 6.304032 36 H 3.745099 5.612081 3.074440 3.328886 4.064844 37 H 2.443465 6.553619 8.098389 5.259968 6.107175 38 H 4.422868 7.964461 9.393449 7.204403 8.114969 39 H 6.775225 9.824097 11.130214 9.478389 10.416750 40 H 7.130894 9.243877 8.997290 9.030890 9.970242 41 H 4.923903 7.213818 6.708878 6.577544 7.506562 42 H 5.270357 6.515867 2.260059 3.356428 3.554594 43 H 4.715484 6.955882 3.797526 2.586099 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181320 6.613570 6.142169 0.000000 10 N 15.677857 14.227923 13.666024 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411362 12 C 1.322316 2.198671 1.340903 7.190171 14.592499 13 C 3.609396 2.432174 1.454960 4.901571 12.346224 14 C 4.488025 2.864523 2.437794 3.775501 11.376211 15 C 4.914458 3.691253 3.263631 3.600264 10.980319 16 C 5.553898 4.179587 4.191761 4.008207 11.117413 17 C 6.119516 5.106717 5.110162 4.809213 11.360845 18 C 6.358508 5.761463 5.465191 5.082043 11.230758 19 C 5.574310 5.236738 4.669576 5.043482 11.456551 20 C 4.685063 4.160953 3.461653 4.531488 11.495227 21 C 5.774452 4.321806 3.753369 2.410111 9.954337 22 C 7.084563 5.388692 5.041620 1.300413 8.874604 23 C 9.194340 7.251617 7.177809 2.308104 7.767832 24 C 9.301111 7.561715 7.250320 1.377926 6.863753 25 C 10.627517 8.973876 8.577428 2.459728 5.388565 26 C 11.808517 10.038839 9.751514 3.744387 4.831428 27 C 13.041862 11.339733 10.985185 4.881884 3.509014 28 C 13.211170 11.681256 11.179212 5.072238 2.595965 29 C 12.177712 10.791400 10.181881 4.223542 3.509220 30 C 10.850312 9.416961 8.840328 2.836812 4.832660 31 C 14.571954 13.089488 12.551233 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167722 33 H 2.153213 3.226270 2.128752 7.333266 14.507212 34 H 5.896961 4.200246 4.475866 4.094464 11.194468 35 H 7.396369 6.845224 6.545849 5.496699 10.953545 36 H 6.014776 4.867759 4.026806 2.570901 9.720122 37 H 10.053738 8.028209 8.068581 3.351863 7.735409 38 H 11.853038 9.956599 9.808071 4.102393 5.634196 39 H 13.955071 12.182295 11.894900 5.848328 3.488704 40 H 12.495275 11.265378 10.552932 4.856232 3.489181 41 H 10.070037 8.785529 8.104062 2.460018 5.650614 42 H 3.932108 3.305348 2.070268 4.945762 12.128536 43 H 4.146491 2.796514 2.086467 5.128377 12.452069 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622726 1.516490 0.000000 15 C 4.628698 4.122189 2.682956 1.561348 0.000000 16 C 5.024205 5.056571 3.890634 2.586330 1.481297 17 C 5.714540 5.736362 4.980060 3.819934 2.453980 18 C 6.258308 5.850917 5.294311 4.365694 2.817816 19 C 5.702958 4.905125 4.481223 3.868198 2.423776 20 C 4.781364 3.851021 3.153333 2.666161 1.471652 21 C 5.471203 4.789089 2.596784 1.469616 1.577444 22 C 6.610295 6.175272 3.881242 2.615900 2.671954 23 C 8.507058 8.406094 6.082306 4.783850 4.869795 24 C 8.797185 8.378073 6.037298 4.829518 4.722865 25 C 10.196041 9.647581 7.316267 6.184644 5.963948 26 C 11.282388 10.877390 8.511685 7.334570 7.169028 27 C 12.574002 12.067738 9.713631 8.584935 8.349708 28 C 12.880820 12.162911 9.875572 8.845529 8.506706 29 C 11.952309 11.086735 8.876137 7.929054 7.529487 30 C 10.587400 9.782274 7.545833 6.557552 6.198256 31 C 14.279611 13.501050 11.237129 10.243267 9.869100 32 H 1.080357 3.137542 4.463961 4.873685 5.390909 33 H 3.152845 1.080373 2.872349 4.071651 4.444661 34 H 5.138241 5.499747 4.171002 2.766478 2.224051 35 H 7.320220 6.898265 6.326541 5.359598 3.801154 36 H 5.938960 4.878415 2.758575 2.181299 2.210550 37 H 9.279491 9.328304 7.022082 5.721890 5.844138 38 H 11.212670 10.999965 8.625041 7.392715 7.329304 39 H 13.427764 13.012468 10.638068 9.481860 9.281489 40 H 12.381024 11.361392 9.251341 8.409313 7.941559 41 H 9.910308 8.963284 6.817154 5.928371 5.508955 42 H 4.145180 2.665529 1.087004 2.177682 2.912741 43 H 3.901898 3.166351 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064921 3.639405 2.650410 22 C 3.088606 4.139937 4.662548 4.592865 3.875158 23 C 4.715968 5.577429 6.323520 6.625976 6.135027 24 C 4.820097 5.568080 6.007149 6.186807 5.769631 25 C 6.076297 6.649565 6.900683 7.104012 6.835704 26 C 7.117885 7.662562 8.026975 8.355917 8.122767 27 C 8.331022 8.774460 9.005158 9.331592 9.188273 28 C 8.636421 8.996521 9.002832 9.223645 9.150646 29 C 7.811403 8.161295 8.023445 8.114939 8.038947 30 C 6.503806 6.954331 6.912337 6.977341 6.801540 31 C 10.003440 10.292333 10.215435 10.439744 10.434642 32 H 5.542328 6.151399 6.820972 6.422956 5.614776 33 H 5.553311 6.154445 6.026935 4.910661 3.901652 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391690 4.383892 3.707721 2.727291 37 H 5.540318 6.346046 7.181673 7.589437 7.141489 38 H 7.142893 7.748286 8.297386 8.704425 8.420718 39 H 9.176971 9.611958 9.914301 10.307655 10.173966 40 H 8.327771 8.601448 8.286612 8.284626 8.272061 41 H 5.986705 6.428229 6.241193 6.155491 5.961899 42 H 4.316298 5.255775 5.275265 4.260735 2.959184 43 H 4.669942 5.863853 6.283108 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296544 7.324843 9.051775 9.462703 10.891165 33 H 5.004236 6.456265 8.791107 8.601130 9.774766 34 H 2.957805 3.053310 4.256118 4.662614 6.006933 35 H 4.884534 5.290033 6.706019 6.302945 7.011637 36 H 1.085515 2.132785 4.487765 3.915232 4.949043 37 H 4.931283 3.482704 1.080099 2.213590 2.947505 38 H 6.302167 4.846378 2.716966 2.736113 2.163107 39 H 8.232909 6.871318 5.064992 4.654487 3.406367 40 H 6.945983 6.153615 5.901476 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751386 4.143459 6.476915 6.202056 7.348228 43 H 3.088174 4.117979 6.093897 6.143283 7.421944 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912168 13.231744 13.614576 12.742863 11.368134 33 H 11.064291 12.184790 12.158877 11.007412 9.758424 34 H 6.903708 8.188320 8.664702 7.980569 6.655792 35 H 8.074188 8.937289 8.866082 7.918118 6.934158 36 H 6.279594 7.341869 7.314914 6.218865 4.926320 37 H 2.908177 4.245191 5.286797 5.319338 4.321026 38 H 1.084412 2.132374 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626657 9.738869 9.746264 8.644146 7.374202 43 H 8.543057 9.754972 9.981905 9.051244 7.732918 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061771 5.527229 6.130975 0.000000 35 H 9.992925 7.849636 7.017706 4.186072 0.000000 36 H 8.633561 6.862093 4.857739 3.968878 5.133730 37 H 6.629226 9.746050 9.767430 4.952515 7.506923 38 H 4.585856 11.765858 11.286059 6.767877 8.399085 39 H 2.674226 14.043835 13.169397 8.954200 9.822227 40 H 2.674246 13.218556 11.182826 8.615269 8.125992 41 H 4.599750 10.742158 8.866502 6.285931 6.313649 42 H 11.053970 5.194373 2.568139 4.800213 6.249705 43 H 11.343233 4.809714 3.514585 4.755528 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639121 2.235955 0.000000 39 H 8.346255 4.693898 2.458677 0.000000 40 H 6.532998 6.343165 4.959136 4.302032 0.000000 41 H 4.108983 4.797100 4.296791 4.958086 2.482185 42 H 2.485605 7.481128 8.871650 10.715886 8.898204 43 H 3.242775 6.967333 8.596844 10.638571 9.472899 41 42 43 41 H 0.000000 42 H 6.538594 0.000000 43 H 7.079598 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637324 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3659614059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000001 -0.000007 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1740 1288. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000446 -0.000000023 -0.000001057 2 9 0.000000248 0.000002108 -0.000000030 3 9 0.000000509 0.000001064 0.000001093 4 8 -0.000000355 0.000000839 -0.000000685 5 1 -0.000000213 0.000001163 -0.000001103 6 7 0.000000158 0.000002123 0.000000218 7 7 0.000000073 0.000001717 -0.000000584 8 7 0.000000170 0.000001200 0.000000068 9 7 -0.000000120 -0.000000726 -0.000000075 10 7 -0.000000246 -0.000003590 0.000000683 11 6 0.000000165 0.000002291 -0.000000613 12 6 0.000000370 0.000001709 0.000000378 13 6 0.000000087 0.000000579 -0.000000044 14 6 0.000000149 0.000000651 -0.000000274 15 6 0.000000199 0.000000951 0.000000229 16 6 0.000000143 0.000001261 -0.000000171 17 6 0.000000314 0.000001805 0.000000188 18 6 0.000000616 0.000001620 0.000000903 19 6 0.000000640 0.000001250 0.000001321 20 6 0.000000548 0.000001170 0.000000788 21 6 -0.000000051 0.000000119 0.000000036 22 6 -0.000000064 -0.000000225 -0.000000319 23 6 -0.000000580 -0.000000749 -0.000001073 24 6 -0.000000246 -0.000001052 -0.000000439 25 6 -0.000000259 -0.000001617 -0.000000277 26 6 -0.000000532 -0.000001841 -0.000000404 27 6 -0.000000438 -0.000002514 -0.000000549 28 6 -0.000000243 -0.000002441 0.000000376 29 6 -0.000000069 -0.000002384 0.000000659 30 6 -0.000000047 -0.000001617 0.000000503 31 6 -0.000000129 -0.000003125 0.000000410 32 1 0.000000045 0.000002684 -0.000000775 33 1 0.000000545 0.000001450 0.000000828 34 1 -0.000000104 0.000001221 -0.000000616 35 1 0.000000677 0.000001632 0.000001162 36 1 0.000000143 -0.000000207 0.000000455 37 1 -0.000000669 -0.000000860 -0.000001482 38 1 -0.000000690 -0.000001703 -0.000001101 39 1 -0.000000638 -0.000002626 -0.000000695 40 1 0.000000133 -0.000002442 0.000001163 41 1 0.000000083 -0.000001547 0.000000782 42 1 0.000000245 0.000000385 0.000000463 43 1 -0.000000122 0.000000300 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 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= 2.68D-11 DEPred=-3.99D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.33643828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75105 0.24895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95051 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74541 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00001 0.00001 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00001 -0.00001 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00001 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00001 -0.00001 2.08575 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00001 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00000 0.00000 3.13788 D5 -0.89812 0.00000 0.00000 0.00002 0.00002 -0.89810 D6 1.64377 0.00000 0.00000 0.00002 0.00002 1.64379 D7 2.86325 -0.00000 0.00000 0.00002 0.00002 2.86328 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00001 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D20 -0.82764 -0.00000 -0.00000 -0.00003 -0.00003 -0.82767 D21 -2.98105 -0.00000 -0.00000 -0.00003 -0.00003 -2.98108 D22 1.22521 -0.00000 -0.00000 -0.00003 -0.00003 1.22518 D23 2.30571 -0.00000 -0.00000 -0.00004 -0.00005 2.30566 D24 0.15229 -0.00000 -0.00000 -0.00004 -0.00005 0.15225 D25 -1.92463 -0.00000 -0.00000 -0.00004 -0.00005 -1.92468 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00001 -0.00001 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 D30 1.20838 -0.00000 -0.00000 -0.00001 -0.00001 1.20836 D31 -1.29080 -0.00000 -0.00000 -0.00001 -0.00002 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00002 -0.00002 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00001 -0.00002 -2.96570 D34 0.81833 -0.00000 -0.00000 -0.00001 -0.00002 0.81831 D35 -0.48577 -0.00000 -0.00000 -0.00002 -0.00002 -0.48578 D36 -0.86349 -0.00000 -0.00000 -0.00001 -0.00001 -0.86351 D37 2.92052 -0.00000 -0.00000 -0.00001 -0.00002 2.92050 D38 1.61643 0.00000 -0.00000 -0.00002 -0.00002 1.61641 D39 -0.03985 -0.00000 0.00000 0.00001 0.00001 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00001 -0.00001 -2.55996 D41 2.45052 -0.00000 0.00000 0.00001 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06959 D43 0.07449 0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39754 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00000 -0.00003 -0.00003 -2.86871 D48 0.28797 0.00000 -0.00000 -0.00002 -0.00003 0.28795 D49 -0.27982 -0.00000 -0.00000 -0.00002 -0.00002 -0.27984 D50 2.87682 0.00000 -0.00000 -0.00001 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00000 -0.00003 -0.00004 2.30125 D52 -0.82525 -0.00000 -0.00000 -0.00003 -0.00003 -0.82528 D53 0.05977 0.00000 0.00000 0.00004 0.00005 0.05981 D54 3.06511 0.00000 0.00000 0.00004 0.00004 3.06514 D55 -2.48637 -0.00000 0.00000 0.00002 0.00003 -2.48634 D56 0.51898 0.00000 0.00000 0.00002 0.00002 0.51900 D57 1.22668 0.00000 0.00000 0.00004 0.00005 1.22673 D58 -2.05117 0.00000 0.00000 0.00004 0.00004 -2.05113 D59 -0.20718 0.00000 0.00000 0.00001 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00002 0.00002 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00001 -0.00001 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00001 0.00001 3.13371 D64 -0.21029 0.00000 0.00000 0.00001 0.00001 -0.21028 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43676 D71 -0.26981 -0.00000 0.00000 0.00000 0.00000 -0.26980 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00002 -0.00002 2.74808 D74 -0.25173 -0.00000 -0.00000 -0.00001 -0.00001 -0.25174 D75 -0.11255 0.00000 0.00001 0.00006 0.00007 -0.11249 D76 3.01607 0.00000 0.00001 0.00007 0.00007 3.01614 D77 1.20737 0.00000 0.00000 0.00005 0.00006 1.20743 D78 -1.94719 0.00000 0.00001 0.00006 0.00006 -1.94713 D79 -2.72967 0.00000 0.00000 0.00005 0.00005 -2.72962 D80 0.39895 0.00000 0.00001 0.00005 0.00006 0.39901 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00002 -0.00002 -3.13711 D83 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11809 -0.00000 0.00001 -0.00003 -0.00002 -3.11812 D86 0.02449 0.00000 0.00001 -0.00002 -0.00001 0.02448 D87 0.02608 0.00000 0.00001 -0.00002 -0.00001 0.02607 D88 -3.11452 0.00000 0.00001 -0.00001 -0.00000 -3.11452 D89 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13901 D90 0.00427 0.00000 0.00000 0.00000 0.00001 0.00427 D91 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00001 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-4.395983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662949 5.297815 7.303315 2 9 0 -1.115660 7.886408 3.839998 3 9 0 3.871877 9.625126 3.880077 4 8 0 3.127810 5.625976 4.908654 5 1 0 3.270932 5.387736 3.971041 6 7 0 5.251960 7.466603 0.949443 7 7 0 4.356802 6.058967 2.460653 8 7 0 4.951643 7.099766 3.082270 9 7 0 2.052719 7.546126 8.478879 10 7 0 -0.381914 9.414955 15.449734 11 6 0 4.559797 6.325020 1.182928 12 6 0 5.476968 7.928122 2.168004 13 6 0 4.940487 7.187591 4.534534 14 6 0 3.542894 6.931886 5.064713 15 6 0 2.414173 8.001711 4.925925 16 6 0 1.062412 7.494059 4.595353 17 6 0 0.109802 8.335927 4.151204 18 6 0 0.327161 9.769165 4.247277 19 6 0 1.611793 10.168331 4.193388 20 6 0 2.643331 9.340765 4.360081 21 6 0 3.073928 7.582640 6.296120 22 6 0 2.299809 6.919789 7.366349 23 6 0 1.022869 5.519399 8.877792 24 6 0 1.327114 6.766020 9.352728 25 6 0 0.954285 7.320371 10.668111 26 6 0 0.241076 6.558332 11.603403 27 6 0 -0.105508 7.092094 12.834187 28 6 0 0.262300 8.406739 13.145928 29 6 0 0.975581 9.178412 12.222370 30 6 0 1.316629 8.633858 10.993340 31 6 0 -0.094641 8.965151 14.422003 32 1 0 4.195695 5.673622 0.401723 33 1 0 5.998515 8.836173 2.433781 34 1 0 0.841152 6.442096 4.726887 35 1 0 -0.509895 10.399822 4.541690 36 1 0 3.695330 8.382436 6.686669 37 1 0 0.469911 4.725147 9.357392 38 1 0 -0.047544 5.538305 11.374943 39 1 0 -0.657228 6.498878 13.554546 40 1 0 1.257356 10.195634 12.470181 41 1 0 1.868452 9.222162 10.270147 42 1 0 5.320290 8.165758 4.818292 43 1 0 5.591589 6.411107 4.944945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139654 0.000000 3 F 5.943362 5.282071 0.000000 4 O 2.826289 4.925303 4.195808 0.000000 5 H 3.701047 5.050023 4.280758 0.977937 0.000000 6 N 7.612906 7.005579 3.892617 4.855438 4.168478 7 N 5.593530 5.932114 3.868773 2.773195 1.977608 8 N 5.646216 6.164830 2.860041 2.972222 2.558466 9 N 2.566860 5.627933 5.364752 4.193960 5.144249 10 N 9.353953 11.732894 12.328661 11.738351 12.701267 11 C 6.848797 6.458233 4.317238 4.052195 3.211425 12 C 6.916406 6.801474 2.896089 4.281306 3.817210 13 C 4.688247 6.135767 2.740769 2.421654 2.518813 14 C 3.348988 4.910515 2.960597 1.379148 1.911670 15 C 3.677958 3.694896 2.419541 2.480663 2.911822 16 C 3.537965 2.338481 3.598077 2.802456 3.115113 17 C 4.645233 1.341892 3.986070 4.126249 4.326319 18 C 5.578232 2.406737 3.566595 5.044508 5.285737 19 C 5.778943 3.573662 2.345467 4.841786 5.065202 20 C 5.096001 4.063945 1.349293 3.786199 4.021402 21 C 2.868054 4.865949 3.262780 2.399271 3.203500 22 C 1.743664 5.003492 4.684479 2.898241 3.849466 23 C 1.713994 5.962835 7.067602 4.494017 5.398827 24 C 2.543326 6.132912 6.678340 4.928692 5.885632 25 C 3.989334 7.157387 7.739616 6.384867 7.345249 26 C 4.701210 7.992182 9.068501 7.349978 8.294774 27 C 6.077616 9.085525 10.119878 8.684349 9.636418 28 C 6.764862 9.421775 10.018459 9.154041 10.116561 29 C 6.303063 8.735372 8.842055 8.410845 9.366018 30 C 4.986522 7.592431 7.623019 7.025036 7.979304 31 C 8.198426 10.685738 11.282776 10.584804 11.547622 32 H 7.361251 6.702884 5.274295 4.631963 3.698236 33 H 7.418186 7.313754 2.690132 4.967022 4.657746 34 H 2.936446 2.588768 4.475942 2.434727 2.754417 35 H 6.195022 2.678912 4.498646 6.013082 6.304070 36 H 3.745092 5.612059 3.074476 3.328886 4.064846 37 H 2.443464 6.553567 8.098404 5.259960 6.107169 38 H 4.422869 7.964286 9.393455 7.204405 8.114969 39 H 6.775224 9.823841 11.130211 9.478392 10.416749 40 H 7.130893 9.243581 8.997283 9.030895 9.970244 41 H 4.923903 7.213597 6.708882 6.577548 7.506565 42 H 5.270349 6.515869 2.260067 3.356430 3.554589 43 H 4.715458 6.955905 3.797535 2.586108 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181312 6.613583 6.142181 0.000000 10 N 15.677853 14.227941 13.666056 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810726 15.411359 12 C 1.322316 2.198671 1.340903 7.190170 14.592516 13 C 3.609396 2.432173 1.454960 4.901592 12.346283 14 C 4.488015 2.864535 2.437794 3.775505 11.376221 15 C 4.914447 3.691291 3.263637 3.600234 10.980251 16 C 5.553893 4.179646 4.191779 4.008141 11.117262 17 C 6.119541 5.106811 5.110199 4.809104 11.360584 18 C 6.358549 5.761563 5.465233 5.081919 11.230463 19 C 5.574346 5.236823 4.669612 5.043392 11.456342 20 C 4.685070 4.161010 3.461674 4.531451 11.495130 21 C 5.774448 4.321823 3.753374 2.410112 9.954339 22 C 7.084553 5.388700 5.041622 1.300413 8.874605 23 C 9.194320 7.251614 7.177806 2.308104 7.767831 24 C 9.301099 7.561722 7.250327 1.377926 6.863753 25 C 10.627507 8.973886 8.577443 2.459728 5.388565 26 C 11.808504 10.038846 9.751528 3.744387 4.831426 27 C 13.041850 11.339742 10.985204 4.881884 3.509013 28 C 13.211163 11.681271 11.179237 5.072239 2.595965 29 C 12.177708 10.791418 10.181908 4.223542 3.509221 30 C 10.850308 9.416977 8.840350 2.836812 4.832661 31 C 14.571947 13.089504 12.551262 6.476535 1.158051 32 H 2.151853 2.100866 3.129006 8.563823 16.167706 33 H 2.153213 3.226270 2.128753 7.333263 14.507236 34 H 5.896942 4.200285 4.475872 4.094413 11.194339 35 H 7.396417 6.845325 6.545890 5.496547 10.953162 36 H 6.014782 4.867778 4.026817 2.570915 9.720151 37 H 10.053714 8.028200 8.068574 3.351863 7.735409 38 H 11.853022 9.956601 9.808081 4.102394 5.634194 39 H 13.955057 12.182302 11.894918 5.848328 3.488702 40 H 12.495274 11.265400 10.552963 4.856232 3.489184 41 H 10.070037 8.785550 8.104086 2.460019 5.650614 42 H 3.932108 3.305350 2.070268 4.945793 12.128611 43 H 4.146500 2.796500 2.086466 5.128407 12.452166 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058403 3.622713 1.516490 0.000000 15 C 4.628718 4.122167 2.682954 1.561345 0.000000 16 C 5.024242 5.056554 3.890641 2.586335 1.481299 17 C 5.714619 5.736362 4.980073 3.819941 2.453980 18 C 6.258401 5.850925 5.294319 4.365695 2.817814 19 C 5.703038 4.905129 4.481226 3.868195 2.423771 20 C 4.781408 3.851007 3.153334 2.666162 1.471652 21 C 5.471211 4.789081 2.596785 1.469617 1.577444 22 C 6.610295 6.175262 3.881247 2.615900 2.671947 23 C 8.507045 8.406080 6.082309 4.783849 4.869789 24 C 8.797179 8.378068 6.037316 4.829520 4.722840 25 C 10.196036 9.647582 7.316297 6.184649 5.963907 26 C 11.282379 10.877391 8.511718 7.334576 7.168988 27 C 12.573993 12.067743 9.713672 8.584942 8.349658 28 C 12.880816 12.162921 9.875620 8.845537 8.506647 29 C 11.952310 11.086747 8.876185 7.929062 7.529427 30 C 10.587401 9.782282 7.545874 6.557559 6.198204 31 C 14.279607 13.501064 11.237182 10.243275 9.869035 32 H 1.080357 3.137543 4.463961 4.873690 5.390940 33 H 3.152845 1.080373 2.872353 4.071632 4.444617 34 H 5.138256 5.499722 4.171008 2.766483 2.224052 35 H 7.320319 6.898276 6.326542 5.359592 3.801150 36 H 5.938975 4.878418 2.758578 2.181301 2.210550 37 H 9.279473 9.328288 7.022082 5.721888 5.844135 38 H 11.212657 10.999962 8.625068 7.392720 7.329273 39 H 13.427752 13.012472 10.638109 9.481866 9.281439 40 H 12.381028 11.361408 9.251393 8.409322 7.941493 41 H 9.910314 8.963294 6.817194 5.928378 5.508903 42 H 4.145182 2.665528 1.087004 2.177682 2.912733 43 H 3.901894 3.166366 1.093298 2.117241 3.553359 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759551 2.369696 1.346298 0.000000 20 C 2.442331 2.733513 2.358155 1.332937 0.000000 21 C 2.635650 3.735525 4.064896 3.639384 2.650408 22 C 3.088585 4.139895 4.662499 4.592828 3.875149 23 C 4.715944 5.577379 6.323463 6.625937 6.135018 24 C 4.820034 5.567972 6.007030 6.186724 5.769599 25 C 6.076203 6.649404 6.900506 7.103888 6.835650 26 C 7.117790 7.662398 8.026795 8.355793 8.122713 27 C 8.330906 8.774262 9.004939 9.331439 9.188205 28 C 8.636290 8.996295 9.002577 9.223465 9.150564 29 C 7.811272 8.161070 8.023187 8.114755 8.038864 30 C 6.503691 6.954136 6.912115 6.977182 6.801469 31 C 10.003296 10.292085 10.215155 10.439546 10.434551 32 H 5.542382 6.151504 6.821094 6.423059 5.614835 33 H 5.553268 6.154407 6.026899 4.910620 3.901603 34 H 1.082997 2.110184 3.400529 3.842308 3.432881 35 H 3.304313 2.190015 1.088609 2.162513 3.331278 36 H 3.477797 4.391669 4.383858 3.707694 2.727289 37 H 5.540302 6.346006 7.181627 7.589405 7.141484 38 H 7.142816 7.748152 8.297241 8.704325 8.420677 39 H 9.176856 9.611760 9.914084 10.307503 10.173898 40 H 8.327630 8.601208 8.286332 8.284424 8.271968 41 H 5.986595 6.428042 6.240974 6.155332 5.961827 42 H 4.316296 5.255772 5.275255 4.260722 2.959174 43 H 4.669952 5.863868 6.283112 5.524522 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865797 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975992 4.404505 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124162 4.130344 3.776466 2.486068 1.400827 31 C 8.830693 7.726522 6.622712 5.705708 4.230514 32 H 6.296557 7.324844 9.051760 9.462695 10.891155 33 H 5.004220 6.456252 8.791093 8.601126 9.774769 34 H 2.957807 3.053299 4.256102 4.662563 6.006855 35 H 4.884498 5.289968 6.705943 6.302793 7.011410 36 H 1.085515 2.132787 4.487767 3.915243 4.949060 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153614 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045259 2.677188 2.147297 42 H 2.751390 4.143469 6.476927 6.202083 7.348270 43 H 3.088168 4.117981 6.093901 6.143311 7.421993 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721557 2.455528 1.437914 2.455451 3.722521 32 H 11.912152 13.231726 13.614562 12.742856 11.368130 33 H 11.064295 12.184800 12.158893 11.007428 9.758434 34 H 6.903627 8.188222 8.664592 7.980461 6.655699 35 H 8.073957 8.937007 8.865753 7.917785 6.933873 36 H 6.279610 7.341889 7.314939 6.218890 4.926343 37 H 2.908178 4.245192 5.286798 5.319339 4.321028 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394395 3.874016 3.393340 2.147162 1.083336 42 H 8.626701 9.738922 9.746326 8.644208 7.374255 43 H 8.543110 9.755039 9.981984 9.051321 7.732981 31 32 33 34 35 31 C 0.000000 32 H 15.026955 0.000000 33 H 13.448444 4.169071 0.000000 34 H 10.061649 5.527256 6.130933 0.000000 35 H 9.992562 7.849769 7.017669 4.186074 0.000000 36 H 8.633587 6.862112 4.857735 3.968878 5.133683 37 H 6.629226 9.746028 9.767414 4.952505 7.506859 38 H 4.585855 11.765838 11.286060 6.767811 8.398897 39 H 2.674227 14.043813 13.169408 8.954102 9.821947 40 H 2.674246 13.218552 11.182846 8.615154 8.125629 41 H 4.599749 10.742160 8.866513 6.285845 6.313370 42 H 11.054039 5.194375 2.568139 4.800212 6.249688 43 H 11.343323 4.809706 3.514610 4.755540 7.300724 36 37 38 39 40 36 H 0.000000 37 H 5.559843 0.000000 38 H 6.639135 2.235956 0.000000 39 H 8.346275 4.693897 2.458676 0.000000 40 H 6.533026 6.343166 4.959135 4.302033 0.000000 41 H 4.109008 4.797101 4.296791 4.958086 2.482184 42 H 2.485614 7.481136 8.871687 10.715939 8.898272 43 H 3.242767 6.967333 8.596888 10.638640 9.472982 41 42 43 41 H 0.000000 42 H 6.538647 0.000000 43 H 7.079658 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276433 0.0637331 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3687615992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000060 -0.000029 0.000024 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2829 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2840 572. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000444 -0.000000210 -0.000001255 2 9 0.000000185 0.000001964 -0.000000172 3 9 0.000000496 0.000001145 0.000001118 4 8 -0.000000009 0.000000619 -0.000001286 5 1 -0.000000277 0.000001205 -0.000000690 6 7 0.000000632 0.000002379 -0.000000153 7 7 -0.000000090 0.000001683 -0.000000579 8 7 0.000000026 0.000001348 -0.000000173 9 7 -0.000000078 -0.000000738 -0.000000024 10 7 -0.000000134 -0.000003517 0.000000724 11 6 0.000000103 0.000002313 -0.000000150 12 6 0.000000355 0.000001405 0.000000343 13 6 0.000000007 0.000000643 0.000000070 14 6 -0.000000308 0.000000499 -0.000000061 15 6 0.000000288 0.000001012 0.000000152 16 6 0.000000119 0.000001406 0.000000006 17 6 0.000000329 0.000001582 0.000000341 18 6 0.000000603 0.000001572 0.000000913 19 6 0.000000742 0.000001563 0.000000927 20 6 0.000000467 0.000001068 0.000000949 21 6 0.000000240 0.000000101 0.000000071 22 6 -0.000000320 -0.000000241 -0.000000315 23 6 -0.000000381 -0.000000672 -0.000000998 24 6 -0.000000461 -0.000000910 -0.000000417 25 6 -0.000000329 -0.000001393 -0.000000034 26 6 -0.000000415 -0.000001944 -0.000001002 27 6 -0.000000515 -0.000002088 -0.000000018 28 6 -0.000000226 -0.000002917 0.000000040 29 6 0.000000008 -0.000002095 0.000000733 30 6 -0.000000087 -0.000002085 0.000000312 31 6 -0.000000333 -0.000003151 0.000000744 32 1 0.000000043 0.000002755 -0.000000769 33 1 0.000000480 0.000001351 0.000000868 34 1 -0.000000058 0.000001363 -0.000000654 35 1 0.000000682 0.000001624 0.000001176 36 1 0.000000165 -0.000000180 0.000000501 37 1 -0.000000760 -0.000000806 -0.000001432 38 1 -0.000000597 -0.000001680 -0.000001120 39 1 -0.000000583 -0.000002602 -0.000000687 40 1 0.000000142 -0.000002514 0.000001197 41 1 0.000000117 -0.000001516 0.000000692 42 1 0.000000233 0.000000401 0.000000478 43 1 -0.000000059 0.000000257 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000098 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= 1.91D-11 DEPred=-4.40D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.91456607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32804 0.49068 0.18128 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95051 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74541 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54413 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00001 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08575 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00001 -0.00000 0.00001 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89810 -0.00000 -0.00001 -0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 -0.00000 -0.00002 1.64378 D7 2.86328 0.00000 -0.00001 -0.00000 -0.00002 2.86326 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13358 0.00000 0.00001 -0.00000 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00001 0.00000 -0.00001 -3.13681 D19 0.00038 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D20 -0.82767 0.00000 0.00002 0.00000 0.00002 -0.82765 D21 -2.98108 0.00000 0.00002 0.00000 0.00002 -2.98106 D22 1.22518 0.00000 0.00002 0.00000 0.00002 1.22520 D23 2.30566 0.00000 0.00003 0.00000 0.00003 2.30569 D24 0.15225 0.00000 0.00003 0.00000 0.00003 0.15228 D25 -1.92468 0.00000 0.00003 0.00000 0.00003 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13970 D30 1.20836 0.00000 0.00001 0.00000 0.00001 1.20837 D31 -1.29081 0.00000 0.00001 0.00000 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00001 0.00000 0.00001 -2.59489 D33 -2.96570 0.00000 0.00001 0.00000 0.00001 -2.96569 D34 0.81831 0.00000 0.00001 0.00000 0.00001 0.81832 D35 -0.48578 0.00000 0.00001 0.00000 0.00001 -0.48577 D36 -0.86351 0.00000 0.00001 0.00000 0.00001 -0.86350 D37 2.92050 0.00000 0.00001 0.00000 0.00001 2.92051 D38 1.61641 -0.00000 0.00001 0.00000 0.00001 1.61642 D39 -0.03984 0.00000 -0.00001 0.00000 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00001 -0.00000 -0.00001 2.45053 D42 -0.06959 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00001 -0.00000 0.00001 0.07448 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39754 0.00000 0.00001 -0.00000 0.00001 -2.39753 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86871 0.00000 0.00002 0.00000 0.00002 -2.86869 D48 0.28795 -0.00000 0.00002 0.00000 0.00002 0.28796 D49 -0.27984 0.00000 0.00001 0.00000 0.00001 -0.27983 D50 2.87682 -0.00000 0.00001 0.00000 0.00001 2.87682 D51 2.30125 0.00000 0.00002 0.00000 0.00003 2.30128 D52 -0.82528 0.00000 0.00002 0.00000 0.00002 -0.82526 D53 0.05981 -0.00000 -0.00003 -0.00000 -0.00003 0.05978 D54 3.06514 -0.00000 -0.00002 -0.00000 -0.00003 3.06512 D55 -2.48634 0.00000 -0.00002 -0.00000 -0.00002 -2.48636 D56 0.51900 -0.00000 -0.00001 -0.00000 -0.00001 0.51898 D57 1.22673 -0.00000 -0.00003 -0.00000 -0.00003 1.22669 D58 -2.05113 -0.00000 -0.00002 -0.00000 -0.00003 -2.05115 D59 -0.20717 -0.00000 -0.00001 -0.00000 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00001 -0.00000 -0.00001 -2.55908 D61 2.32200 -0.00000 0.00001 0.00000 0.00001 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00001 -0.00000 -0.00001 3.13371 D64 -0.21028 0.00000 -0.00000 -0.00000 -0.00001 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43676 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74808 -0.00000 0.00001 0.00000 0.00001 2.74810 D74 -0.25174 0.00000 0.00001 0.00000 0.00001 -0.25174 D75 -0.11249 -0.00000 -0.00004 0.00001 -0.00003 -0.11252 D76 3.01614 -0.00000 -0.00004 0.00000 -0.00004 3.01610 D77 1.20743 -0.00000 -0.00003 0.00001 -0.00003 1.20740 D78 -1.94713 -0.00000 -0.00004 0.00000 -0.00003 -1.94716 D79 -2.72962 0.00000 -0.00003 0.00000 -0.00003 -2.72964 D80 0.39901 -0.00000 -0.00004 0.00000 -0.00003 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13711 0.00000 0.00001 0.00000 0.00001 -3.13710 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D85 -3.11812 0.00000 0.00002 -0.00000 0.00002 -3.11810 D86 0.02448 0.00000 0.00001 -0.00000 0.00001 0.02449 D87 0.02607 0.00000 0.00001 -0.00000 0.00001 0.02608 D88 -3.11452 -0.00000 0.00001 -0.00000 0.00001 -3.11452 D89 -3.13901 -0.00000 -0.00001 0.00000 -0.00001 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13945 0.00000 0.00001 -0.00000 0.00001 3.13946 D94 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000053 0.000004 NO Predicted change in Energy=-7.284333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662876 5.297843 7.303300 2 9 0 -1.115649 7.886359 3.839875 3 9 0 3.871875 9.625129 3.880097 4 8 0 3.127798 5.625980 4.908666 5 1 0 3.270926 5.387740 3.971054 6 7 0 5.252020 7.466609 0.949479 7 7 0 4.356797 6.058993 2.460671 8 7 0 4.951651 7.099777 3.082301 9 7 0 2.052685 7.546139 8.478879 10 7 0 -0.381799 9.414918 15.449800 11 6 0 4.559825 6.325042 1.182950 12 6 0 5.477014 7.928121 2.168046 13 6 0 4.940474 7.187600 4.534564 14 6 0 3.542874 6.931893 5.064723 15 6 0 2.414148 8.001713 4.925909 16 6 0 1.062401 7.494046 4.595310 17 6 0 0.109799 8.335896 4.151111 18 6 0 0.327143 9.769137 4.247160 19 6 0 1.611774 10.168316 4.193306 20 6 0 2.643312 9.340761 4.360053 21 6 0 3.073885 7.582656 6.296116 22 6 0 2.299760 6.919808 7.366343 23 6 0 1.022809 5.519424 8.877782 24 6 0 1.327076 6.766036 9.352728 25 6 0 0.954273 7.320378 10.668122 26 6 0 0.241081 6.558333 11.603421 27 6 0 -0.105472 7.092085 12.834219 28 6 0 0.262351 8.406723 13.145966 29 6 0 0.975617 9.178402 12.222400 30 6 0 1.316633 8.633859 10.993356 31 6 0 -0.094554 8.965122 14.422056 32 1 0 4.195723 5.673654 0.401737 33 1 0 5.998577 8.836160 2.433835 34 1 0 0.841144 6.442084 4.726858 35 1 0 -0.509929 10.399793 4.541530 36 1 0 3.695278 8.382457 6.686667 37 1 0 0.469842 4.725177 9.357379 38 1 0 -0.047548 5.538309 11.374957 39 1 0 -0.657179 6.498863 13.554585 40 1 0 1.257404 10.195619 12.470217 41 1 0 1.868444 9.222167 10.270158 42 1 0 5.320273 8.165765 4.818329 43 1 0 5.591570 6.411114 4.944984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139643 0.000000 3 F 5.943349 5.282077 0.000000 4 O 2.826295 4.925290 4.195807 0.000000 5 H 3.701050 5.049985 4.280757 0.977937 0.000000 6 N 7.612919 7.005554 3.892625 4.855450 4.168494 7 N 5.593533 5.932044 3.868752 2.773196 1.977613 8 N 5.646224 6.164800 2.860034 2.972226 2.558475 9 N 2.566861 5.628007 5.364741 4.193960 5.144248 10 N 9.353954 11.733089 12.328664 11.738348 12.701266 11 C 6.848805 6.458171 4.317227 4.052203 3.211436 12 C 6.916418 6.801468 2.896105 4.281316 3.817224 13 C 4.688254 6.135755 2.740762 2.421652 2.518816 14 C 3.348990 4.910509 2.960591 1.379148 1.911669 15 C 3.677949 3.694895 2.419539 2.480665 2.911816 16 C 3.537950 2.338481 3.598082 2.802451 3.115093 17 C 4.645225 1.341892 3.986074 4.126240 4.326288 18 C 5.578230 2.406737 3.566595 5.044503 5.285711 19 C 5.778943 3.573664 2.345466 4.841785 5.065184 20 C 5.095993 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865959 3.262765 2.399271 3.203498 22 C 1.743664 5.003521 4.684466 2.898243 3.849465 23 C 1.713995 5.962877 7.067592 4.494020 5.398829 24 C 2.543326 6.132991 6.678331 4.928693 5.885632 25 C 3.989335 7.157505 7.739610 6.384867 7.345249 26 C 4.701210 7.992310 9.068497 7.349977 8.294774 27 C 6.077616 9.085679 10.119877 8.684347 9.636418 28 C 6.764862 9.421943 10.018459 9.154039 10.116561 29 C 6.303063 8.735531 8.842053 8.410843 9.366017 30 C 4.986522 7.592566 7.623014 7.025035 7.979303 31 C 8.198426 10.685922 11.282778 10.584801 11.547622 32 H 7.361258 6.702800 5.274279 4.631970 3.698245 33 H 7.418199 7.313774 2.690169 4.967033 4.657760 34 H 2.936424 2.588766 4.475948 2.434722 2.754400 35 H 6.195026 2.678911 4.498645 6.013081 6.304045 36 H 3.745095 5.612073 3.074452 3.328886 4.064845 37 H 2.443464 6.553603 8.098394 5.259965 6.107173 38 H 4.422869 7.964399 9.393450 7.204404 8.114969 39 H 6.775225 9.823998 11.130211 9.478391 10.416749 40 H 7.130894 9.243748 8.997282 9.030892 9.970243 41 H 4.923903 7.213718 6.708874 6.577547 7.506563 42 H 5.270352 6.515868 2.260061 3.356429 3.554592 43 H 4.715471 6.955890 3.797529 2.586102 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142174 0.000000 10 N 15.677854 14.227930 13.666038 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411359 12 C 1.322316 2.198671 1.340903 7.190171 14.592506 13 C 3.609396 2.432173 1.454960 4.901581 12.346250 14 C 4.488021 2.864527 2.437793 3.775503 11.376216 15 C 4.914453 3.691266 3.263633 3.600250 10.980289 16 C 5.553894 4.179606 4.191767 4.008178 11.117348 17 C 6.119522 5.106748 5.110174 4.809168 11.360736 18 C 6.358518 5.761495 5.465204 5.081994 11.230637 19 C 5.574319 5.236766 4.669587 5.043446 11.456465 20 C 4.685063 4.160971 3.461659 4.531472 11.495185 21 C 5.774450 4.321812 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874604 23 C 9.194332 7.251616 7.177808 2.308104 7.767832 24 C 9.301106 7.561717 7.250323 1.377926 6.863753 25 C 10.627513 8.973879 8.577434 2.459728 5.388565 26 C 11.808512 10.038841 9.751519 3.744387 4.831427 27 C 13.041857 11.339736 10.985193 4.881884 3.509013 28 C 13.211166 11.681261 11.179222 5.072238 2.595965 29 C 12.177709 10.791406 10.181893 4.223542 3.509220 30 C 10.850309 9.416967 8.840338 2.836812 4.832661 31 C 14.571950 13.089494 12.551245 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167713 33 H 2.153213 3.226270 2.128753 7.333265 14.507223 34 H 5.896954 4.200259 4.475868 4.094440 11.194410 35 H 7.396381 6.845257 6.545862 5.496640 10.953390 36 H 6.014777 4.867765 4.026810 2.570907 9.720135 37 H 10.053729 8.028205 8.068578 3.351863 7.735409 38 H 11.853031 9.956599 9.808075 4.102393 5.634195 39 H 13.955065 12.182297 11.894907 5.848328 3.488703 40 H 12.495273 11.265386 10.552946 4.856232 3.489182 41 H 10.070036 8.785537 8.104072 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945775 12.128568 43 H 4.146495 2.796509 2.086466 5.128392 12.452113 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628703 4.122180 2.682956 1.561347 0.000000 16 C 5.024216 5.056564 3.890637 2.586332 1.481298 17 C 5.714565 5.736360 4.980064 3.819936 2.453980 18 C 6.258336 5.850917 5.294314 4.365695 2.817815 19 C 5.702982 4.905123 4.481224 3.868197 2.423774 20 C 4.781377 3.851015 3.153333 2.666161 1.471652 21 C 5.471205 4.789086 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671951 23 C 8.507053 8.406089 6.082306 4.783849 4.869793 24 C 8.797182 8.378071 6.037306 4.829519 4.722854 25 C 10.196038 9.647581 7.316280 6.184646 5.963930 26 C 11.282384 10.877390 8.511698 7.334572 7.169012 27 C 12.573998 12.067740 9.713648 8.584938 8.349687 28 C 12.880817 12.162915 9.875593 8.845532 8.506680 29 C 11.952308 11.086740 8.876159 7.929057 7.529459 30 C 10.587398 9.782277 7.545852 6.557555 6.198231 31 C 14.279608 13.501056 11.237152 10.243270 9.869071 32 H 1.080357 3.137543 4.463961 4.873686 5.390918 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138246 5.499738 4.171004 2.766480 2.224052 35 H 7.320250 6.898266 6.326541 5.359596 3.801153 36 H 5.938964 4.878416 2.758576 2.181299 2.210550 37 H 9.279484 9.328297 7.022081 5.721889 5.844138 38 H 11.212665 10.999964 8.625051 7.392717 7.329293 39 H 13.427758 13.012470 10.638085 9.481862 9.281469 40 H 12.381023 11.361399 9.251365 8.409317 7.941528 41 H 9.910308 8.963289 6.817174 5.928374 5.508929 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901897 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064913 3.639398 2.650409 22 C 3.088597 4.139922 4.662531 4.592853 3.875155 23 C 4.715960 5.577412 6.323502 6.625964 6.135025 24 C 4.820070 5.568037 6.007104 6.186776 5.769617 25 C 6.076257 6.649500 6.900613 7.103964 6.835681 26 C 7.117847 7.662499 8.026907 8.355871 8.122746 27 C 8.330974 8.774382 9.005073 9.331533 9.188245 28 C 8.636364 8.996428 9.002729 9.223572 9.150611 29 C 7.811344 8.161198 8.023337 8.114861 8.038910 30 C 6.503754 6.954247 6.912244 6.977274 6.801508 31 C 10.003378 10.292230 10.215321 10.439663 10.434603 32 H 5.542345 6.151432 6.821009 6.422988 5.614794 33 H 5.553295 6.154430 6.026920 4.910644 3.901634 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383881 3.707713 2.727290 37 H 5.540313 6.346035 7.181660 7.589429 7.141488 38 H 7.142865 7.748239 8.297336 8.704391 8.420704 39 H 9.176925 9.611882 9.914219 10.307598 10.173939 40 H 8.327706 8.601342 8.286491 8.284538 8.272018 41 H 5.986653 6.428144 6.241097 6.155421 5.961864 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051768 9.462699 10.891159 33 H 5.004230 6.456260 8.791102 8.601129 9.774768 34 H 2.957805 3.053303 4.256111 4.662590 6.006898 35 H 4.884522 5.290011 6.705996 6.302888 7.011549 36 H 1.085515 2.132786 4.487766 3.915237 4.949051 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751387 4.143463 6.476919 6.202067 7.348245 43 H 3.088172 4.117981 6.093898 6.143296 7.421967 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912160 13.231735 13.614568 12.742857 11.368130 33 H 11.064293 12.184794 12.158884 11.007419 9.758429 34 H 6.903674 8.188278 8.664652 7.980518 6.655747 35 H 8.074103 8.937182 8.865950 7.917980 6.934041 36 H 6.279600 7.341877 7.314925 6.218877 4.926331 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626674 9.738891 9.746290 8.644174 7.374226 43 H 8.543079 9.755001 9.981941 9.051281 7.732949 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061716 5.527237 6.130960 0.000000 35 H 9.992779 7.849677 7.017691 4.186072 0.000000 36 H 8.633573 6.862099 4.857738 3.968877 5.133715 37 H 6.629226 9.746041 9.767424 4.952511 7.506905 38 H 4.585855 11.765850 11.286059 6.767851 8.399021 39 H 2.674226 14.043825 13.169401 8.954159 9.822123 40 H 2.674246 13.218551 11.182836 8.615214 8.125838 41 H 4.599750 10.742155 8.866508 6.285887 6.313528 42 H 11.053999 5.194374 2.568139 4.800213 6.249700 43 H 11.343274 4.809711 3.514594 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639126 2.235956 0.000000 39 H 8.346263 4.693898 2.458676 0.000000 40 H 6.533011 6.343166 4.959135 4.302033 0.000000 41 H 4.108995 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871663 10.715907 8.898236 43 H 3.242773 6.967332 8.596860 10.638599 9.472941 41 42 43 41 H 0.000000 42 H 6.538619 0.000000 43 H 7.079630 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276413 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3672104835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000035 0.000018 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1913 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1215 350. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000448 -0.000000085 -0.000001116 2 9 0.000000199 0.000002059 -0.000000075 3 9 0.000000583 0.000001120 0.000001086 4 8 -0.000000238 0.000000776 -0.000000853 5 1 -0.000000233 0.000001183 -0.000000982 6 7 0.000000297 0.000002235 0.000000160 7 7 0.000000016 0.000001636 -0.000000594 8 7 0.000000173 0.000001294 -0.000000044 9 7 -0.000000123 -0.000000726 -0.000000061 10 7 -0.000000209 -0.000003571 0.000000675 11 6 0.000000148 0.000002317 -0.000000480 12 6 0.000000364 0.000001626 0.000000321 13 6 0.000000056 0.000000593 0.000000021 14 6 -0.000000037 0.000000632 -0.000000210 15 6 0.000000201 0.000000905 0.000000182 16 6 0.000000135 0.000001317 -0.000000118 17 6 0.000000402 0.000001668 0.000000239 18 6 0.000000604 0.000001642 0.000000920 19 6 0.000000639 0.000001376 0.000001204 20 6 0.000000465 0.000001088 0.000000849 21 6 0.000000018 0.000000119 0.000000046 22 6 -0.000000132 -0.000000236 -0.000000294 23 6 -0.000000503 -0.000000733 -0.000001054 24 6 -0.000000316 -0.000000982 -0.000000421 25 6 -0.000000288 -0.000001547 -0.000000192 26 6 -0.000000482 -0.000001861 -0.000000621 27 6 -0.000000479 -0.000002424 -0.000000396 28 6 -0.000000227 -0.000002615 0.000000225 29 6 -0.000000013 -0.000002269 0.000000638 30 6 -0.000000061 -0.000001792 0.000000430 31 6 -0.000000224 -0.000003090 0.000000623 32 1 0.000000052 0.000002698 -0.000000770 33 1 0.000000509 0.000001396 0.000000837 34 1 -0.000000080 0.000001295 -0.000000634 35 1 0.000000679 0.000001630 0.000001180 36 1 0.000000158 -0.000000199 0.000000468 37 1 -0.000000703 -0.000000840 -0.000001453 38 1 -0.000000664 -0.000001699 -0.000001112 39 1 -0.000000631 -0.000002616 -0.000000687 40 1 0.000000142 -0.000002456 0.000001186 41 1 0.000000101 -0.000001540 0.000000759 42 1 0.000000240 0.000000392 0.000000465 43 1 -0.000000091 0.000000281 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.68D-11 DEPred=-7.28D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.35561779D-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: 0.84922 0.15078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07655 0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12835 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 0.00000 0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 0.00000 0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 -0.00000 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00000 -0.00000 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00000 -0.00000 -0.00001 1.22519 D23 2.30569 -0.00000 -0.00000 -0.00000 -0.00001 2.30568 D24 0.15228 -0.00000 -0.00000 -0.00000 -0.00001 0.15227 D25 -1.92465 -0.00000 -0.00000 -0.00000 -0.00001 -1.92466 D26 -0.00643 -0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 -0.00000 0.00000 -0.00000 0.07448 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 -0.00000 -0.00000 0.00000 -0.00000 -2.86869 D48 0.28796 0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27983 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05978 0.00000 0.00000 -0.00000 0.00000 0.05978 D54 3.06512 0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 -0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 -0.00000 0.00000 -0.00000 0.00000 1.22670 D58 -2.05115 0.00000 0.00000 -0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02305 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11252 0.00000 0.00001 0.00000 0.00001 -0.11251 D76 3.01610 0.00000 0.00001 -0.00000 0.00001 3.01610 D77 1.20740 0.00000 0.00000 0.00000 0.00000 1.20741 D78 -1.94716 0.00000 0.00001 0.00000 0.00001 -1.94716 D79 -2.72964 -0.00000 0.00000 0.00000 0.00000 -2.72964 D80 0.39897 0.00000 0.00000 -0.00000 0.00000 0.39898 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13710 -0.00000 -0.00000 0.00000 -0.00000 -3.13710 D83 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00000 -0.00000 -0.00001 -3.11810 D86 0.02449 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D87 0.02608 -0.00000 -0.00000 -0.00000 -0.00000 0.02607 D88 -3.11452 0.00000 -0.00000 -0.00000 -0.00000 -3.11452 D89 -3.13902 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00427 0.00000 0.00000 -0.00000 0.00000 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13945 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 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=-2.202254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662886 5.297838 7.303303 2 9 0 -1.115650 7.886363 3.839888 3 9 0 3.871876 9.625129 3.880098 4 8 0 3.127800 5.625979 4.908665 5 1 0 3.270927 5.387738 3.971052 6 7 0 5.252009 7.466611 0.949475 7 7 0 4.356800 6.058989 2.460668 8 7 0 4.951649 7.099776 3.082297 9 7 0 2.052689 7.546137 8.478879 10 7 0 -0.381813 9.414925 15.449791 11 6 0 4.559821 6.325040 1.182947 12 6 0 5.477005 7.928124 2.168041 13 6 0 4.940476 7.187598 4.534561 14 6 0 3.542876 6.931891 5.064722 15 6 0 2.414151 8.001712 4.925911 16 6 0 1.062402 7.494047 4.595315 17 6 0 0.109800 8.335899 4.151122 18 6 0 0.327145 9.769139 4.247174 19 6 0 1.611776 10.168317 4.193316 20 6 0 2.643314 9.340761 4.360057 21 6 0 3.073890 7.582653 6.296117 22 6 0 2.299766 6.919804 7.366344 23 6 0 1.022817 5.519420 8.877784 24 6 0 1.327081 6.766034 9.352728 25 6 0 0.954275 7.320377 10.668120 26 6 0 0.241077 6.558334 11.603418 27 6 0 -0.105479 7.092088 12.834214 28 6 0 0.262345 8.406726 13.145961 29 6 0 0.975615 9.178403 12.222397 30 6 0 1.316635 8.633858 10.993355 31 6 0 -0.094565 8.965127 14.422049 32 1 0 4.195720 5.673651 0.401735 33 1 0 5.998564 8.836165 2.433829 34 1 0 0.841146 6.442085 4.726861 35 1 0 -0.509925 10.399795 4.541548 36 1 0 3.695285 8.382454 6.686668 37 1 0 0.469852 4.725172 9.357382 38 1 0 -0.047553 5.538311 11.374954 39 1 0 -0.657190 6.498868 13.554579 40 1 0 1.257404 10.195619 12.470214 41 1 0 1.868450 9.222164 10.270158 42 1 0 5.320276 8.165764 4.818325 43 1 0 5.591572 6.411112 4.944978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139646 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826295 4.925291 4.195807 0.000000 5 H 3.701050 5.049989 4.280759 0.977937 0.000000 6 N 7.612917 7.005552 3.892624 4.855448 4.168492 7 N 5.593534 5.932052 3.868758 2.773197 1.977614 8 N 5.646223 6.164802 2.860036 2.972225 2.558474 9 N 2.566861 5.627998 5.364740 4.193960 5.144248 10 N 9.353954 11.733067 12.328660 11.738349 12.701267 11 C 6.848805 6.458176 4.317230 4.052202 3.211435 12 C 6.916416 6.801464 2.896102 4.281314 3.817222 13 C 4.688253 6.135756 2.740763 2.421652 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677951 3.694895 2.419539 2.480665 2.911817 16 C 3.537953 2.338481 3.598081 2.802451 3.115096 17 C 4.645227 1.341892 3.986074 4.126241 4.326292 18 C 5.578231 2.406737 3.566595 5.044504 5.285714 19 C 5.778944 3.573664 2.345466 4.841786 5.065187 20 C 5.095994 4.063946 1.349293 3.786199 4.021394 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003518 4.684466 2.898243 3.849466 23 C 1.713995 5.962874 7.067592 4.494020 5.398829 24 C 2.543326 6.132982 6.678330 4.928693 5.885633 25 C 3.989335 7.157491 7.739608 6.384867 7.345250 26 C 4.701210 7.992294 9.068495 7.349978 8.294775 27 C 6.077617 9.085660 10.119874 8.684348 9.636418 28 C 6.764862 9.421923 10.018455 9.154040 10.116561 29 C 6.303063 8.735514 8.842050 8.410844 9.366017 30 C 4.986522 7.592552 7.623011 7.025035 7.979304 31 C 8.198426 10.685901 11.282774 10.584802 11.547622 32 H 7.361258 6.702809 5.274283 4.631969 3.698245 33 H 7.418196 7.313765 2.690160 4.967030 4.657758 34 H 2.936428 2.588766 4.475948 2.434722 2.754403 35 H 6.195027 2.678911 4.498645 6.013081 6.304048 36 H 3.745095 5.612072 3.074453 3.328886 4.064845 37 H 2.443464 6.553601 8.098394 5.259965 6.107173 38 H 4.422869 7.964383 9.393448 7.204405 8.114970 39 H 6.775225 9.823978 11.130208 9.478392 10.416750 40 H 7.130894 9.243731 8.997278 9.030893 9.970243 41 H 4.923903 7.213708 6.708872 6.577547 7.506563 42 H 5.270352 6.515868 2.260062 3.356429 3.554592 43 H 4.715469 6.955891 3.797529 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613576 6.142175 0.000000 10 N 15.677852 14.227932 13.666040 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592505 13 C 3.609396 2.432173 1.454960 4.901582 12.346254 14 C 4.488020 2.864529 2.437793 3.775503 11.376216 15 C 4.914450 3.691270 3.263633 3.600247 10.980284 16 C 5.553891 4.179612 4.191767 4.008173 11.117337 17 C 6.119519 5.106756 5.110175 4.809160 11.360718 18 C 6.358517 5.761504 5.465206 5.081985 11.230615 19 C 5.574318 5.236774 4.669589 5.043439 11.456449 20 C 4.685061 4.160978 3.461661 4.531468 11.495176 21 C 5.774448 4.321814 3.753370 2.410111 9.954338 22 C 7.084557 5.388696 5.041620 1.300413 8.874604 23 C 9.194330 7.251617 7.177808 2.308104 7.767832 24 C 9.301104 7.561719 7.250323 1.377926 6.863754 25 C 10.627510 8.973881 8.577435 2.459728 5.388565 26 C 11.808510 10.038843 9.751520 3.744387 4.831427 27 C 13.041855 11.339738 10.985194 4.881884 3.509013 28 C 13.211164 11.681263 11.179223 5.072238 2.595965 29 C 12.177707 10.791408 10.181894 4.223542 3.509220 30 C 10.850307 9.416968 8.840338 2.836812 4.832661 31 C 14.571948 13.089496 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167712 33 H 2.153213 3.226270 2.128753 7.333262 14.507220 34 H 5.896950 4.200264 4.475868 4.094436 11.194402 35 H 7.396381 6.845266 6.545864 5.496629 10.953362 36 H 6.014777 4.867767 4.026810 2.570908 9.720137 37 H 10.053727 8.028206 8.068578 3.351863 7.735409 38 H 11.853030 9.956601 9.808076 4.102393 5.634195 39 H 13.955063 12.182300 11.894909 5.848328 3.488703 40 H 12.495270 11.265388 10.552947 4.856232 3.489183 41 H 10.070033 8.785538 8.104073 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945777 12.128573 43 H 4.146496 2.796507 2.086466 5.128395 12.452121 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628705 4.122176 2.682956 1.561347 0.000000 16 C 5.024218 5.056560 3.890637 2.586332 1.481298 17 C 5.714569 5.736356 4.980065 3.819937 2.453980 18 C 6.258343 5.850913 5.294314 4.365695 2.817815 19 C 5.702988 4.905120 4.481225 3.868197 2.423774 20 C 4.781380 3.851011 3.153333 2.666161 1.471652 21 C 5.471205 4.789084 2.596785 1.469616 1.577444 22 C 6.610294 6.175266 3.881244 2.615900 2.671950 23 C 8.507052 8.406087 6.082307 4.783850 4.869793 24 C 8.797182 8.378070 6.037307 4.829519 4.722852 25 C 10.196037 9.647580 7.316282 6.184647 5.963927 26 C 11.282384 10.877389 8.511701 7.334573 7.169008 27 C 12.573997 12.067739 9.713652 8.584938 8.349683 28 C 12.880816 12.162914 9.875596 8.845533 8.506675 29 C 11.952308 11.086739 8.876162 7.929057 7.529455 30 C 10.587398 9.782275 7.545854 6.557555 6.198228 31 C 14.279608 13.501055 11.237156 10.243271 9.869066 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872351 4.071641 4.444637 34 H 5.138246 5.499733 4.171004 2.766480 2.224052 35 H 7.320257 6.898263 6.326541 5.359596 3.801153 36 H 5.938965 4.878414 2.758576 2.181299 2.210550 37 H 9.279484 9.328296 7.022081 5.721889 5.844138 38 H 11.212664 10.999963 8.625054 7.392718 7.329289 39 H 13.427758 13.012469 10.638089 9.481863 9.281464 40 H 12.381023 11.361397 9.251367 8.409317 7.941523 41 H 9.910308 8.963287 6.817175 5.928374 5.508926 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064911 3.639397 2.650409 22 C 3.088596 4.139919 4.662528 4.592850 3.875153 23 C 4.715959 5.577409 6.323498 6.625961 6.135024 24 C 4.820066 5.568030 6.007095 6.186769 5.769614 25 C 6.076251 6.649488 6.900600 7.103954 6.835676 26 C 7.117839 7.662485 8.026892 8.355860 8.122740 27 C 8.330965 8.774366 9.005056 9.331520 9.188238 28 C 8.636355 8.996412 9.002710 9.223558 9.150603 29 C 7.811336 8.161184 8.023320 8.114848 8.038903 30 C 6.503747 6.954235 6.912229 6.977263 6.801502 31 C 10.003367 10.292213 10.215300 10.439648 10.434594 32 H 5.542349 6.151439 6.821019 6.422996 5.614800 33 H 5.553287 6.154421 6.026911 4.910635 3.901625 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391681 4.383879 3.707711 2.727290 37 H 5.540313 6.346033 7.181657 7.589426 7.141488 38 H 7.142857 7.748226 8.297322 8.704381 8.420698 39 H 9.176916 9.611865 9.914200 10.307584 10.173932 40 H 8.327698 8.601328 8.286474 8.284525 8.272011 41 H 5.986647 6.428135 6.241085 6.155411 5.961859 42 H 4.316297 5.255774 5.275261 4.260731 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324842 9.051768 9.462699 10.891159 33 H 5.004226 6.456257 8.791099 8.601126 9.774765 34 H 2.957805 3.053303 4.256111 4.662587 6.006893 35 H 4.884520 5.290006 6.705990 6.302877 7.011532 36 H 1.085515 2.132786 4.487766 3.915237 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153614 5.901476 4.635259 3.406823 41 H 4.464760 3.730821 4.045258 2.677187 2.147297 42 H 2.751388 4.143464 6.476920 6.202069 7.348248 43 H 3.088172 4.117981 6.093899 6.143299 7.421971 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231735 13.614567 12.742857 11.368130 33 H 11.064291 12.184792 12.158882 11.007416 9.758426 34 H 6.903668 8.188270 8.664645 7.980512 6.655742 35 H 8.074083 8.937159 8.865926 7.917958 6.934022 36 H 6.279601 7.341878 7.314926 6.218877 4.926331 37 H 2.908178 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626678 9.738895 9.746294 8.644177 7.374229 43 H 8.543084 9.755007 9.981947 9.051286 7.732953 31 32 33 34 35 31 C 0.000000 32 H 15.026961 0.000000 33 H 13.448430 4.169070 0.000000 34 H 10.061708 5.527239 6.130953 0.000000 35 H 9.992752 7.849687 7.017681 4.186072 0.000000 36 H 8.633574 6.862100 4.857735 3.968877 5.133712 37 H 6.629226 9.746041 9.767421 4.952512 7.506901 38 H 4.585855 11.765850 11.286057 6.767845 8.399002 39 H 2.674226 14.043825 13.169400 8.954151 9.822099 40 H 2.674246 13.218551 11.182833 8.615208 8.125815 41 H 4.599750 10.742155 8.866504 6.285884 6.313513 42 H 11.054004 5.194374 2.568139 4.800213 6.249699 43 H 11.343281 4.809710 3.514598 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639127 2.235956 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.533012 6.343166 4.959136 4.302033 0.000000 41 H 4.108995 4.797100 4.296791 4.958086 2.482184 42 H 2.485609 7.481131 8.871667 10.715911 8.898238 43 H 3.242773 6.967333 8.596866 10.638607 9.472945 41 42 43 41 H 0.000000 42 H 6.538621 0.000000 43 H 7.079632 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276416 0.0637327 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3674234197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1659 524. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000461 -0.000000018 -0.000001142 2 9 0.000000215 0.000002041 -0.000000099 3 9 0.000000494 0.000001103 0.000001126 4 8 -0.000000228 0.000000808 -0.000000845 5 1 -0.000000226 0.000001173 -0.000001000 6 7 0.000000417 0.000002104 0.000000125 7 7 -0.000000135 0.000001782 -0.000000577 8 7 0.000000133 0.000001252 0.000000004 9 7 -0.000000022 -0.000000749 -0.000000058 10 7 -0.000000122 -0.000003615 0.000000681 11 6 0.000000181 0.000002350 -0.000000498 12 6 0.000000376 0.000001595 0.000000325 13 6 0.000000021 0.000000615 0.000000016 14 6 -0.000000014 0.000000606 -0.000000173 15 6 0.000000182 0.000000992 0.000000185 16 6 0.000000170 0.000001296 -0.000000049 17 6 0.000000347 0.000001746 0.000000230 18 6 0.000000510 0.000001548 0.000000890 19 6 0.000000666 0.000001435 0.000001142 20 6 0.000000631 0.000001032 0.000000884 21 6 0.000000008 0.000000070 0.000000089 22 6 -0.000000152 -0.000000230 -0.000000359 23 6 -0.000000538 -0.000000739 -0.000001053 24 6 -0.000000345 -0.000001003 -0.000000399 25 6 -0.000000309 -0.000001532 -0.000000171 26 6 -0.000000473 -0.000001848 -0.000000632 27 6 -0.000000462 -0.000002474 -0.000000401 28 6 -0.000000204 -0.000002663 0.000000176 29 6 0.000000015 -0.000002245 0.000000596 30 6 -0.000000090 -0.000001796 0.000000418 31 6 -0.000000317 -0.000003009 0.000000713 32 1 0.000000047 0.000002701 -0.000000772 33 1 0.000000552 0.000001403 0.000000840 34 1 -0.000000090 0.000001284 -0.000000618 35 1 0.000000684 0.000001641 0.000001124 36 1 0.000000154 -0.000000194 0.000000454 37 1 -0.000000711 -0.000000838 -0.000001449 38 1 -0.000000659 -0.000001700 -0.000001113 39 1 -0.000000609 -0.000002619 -0.000000666 40 1 0.000000135 -0.000002452 0.000001198 41 1 0.000000078 -0.000001529 0.000000748 42 1 0.000000240 0.000000391 0.000000463 43 1 -0.000000090 0.000000285 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000065 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= -2.27D-12 DEPred=-2.20D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.11178654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11235 0.88765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 -0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12835 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 0.00000 0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 0.00000 2.86326 D8 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 -0.00001 -0.00000 -2.98107 D22 1.22519 0.00000 0.00000 -0.00001 -0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00001 -0.00000 2.30568 D24 0.15227 0.00000 0.00001 -0.00001 -0.00000 0.15227 D25 -1.92466 0.00000 0.00001 -0.00001 -0.00000 -1.92466 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03984 -0.00000 -0.00000 0.00000 0.00000 -0.03984 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00000 -0.00000 -2.86869 D48 0.28796 -0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 -0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 0.00000 0.00000 1.22670 D58 -2.05115 -0.00000 -0.00000 0.00000 0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11251 -0.00000 -0.00000 0.00001 0.00000 -0.11251 D76 3.01610 -0.00000 -0.00001 0.00001 0.00000 3.01611 D77 1.20741 -0.00000 -0.00000 0.00001 0.00000 1.20741 D78 -1.94716 -0.00000 -0.00000 0.00001 0.00000 -1.94716 D79 -2.72964 0.00000 -0.00000 0.00001 0.00000 -2.72964 D80 0.39898 -0.00000 -0.00000 0.00001 0.00000 0.39898 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D84 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D86 0.02449 0.00000 0.00000 0.00001 0.00002 0.02450 D87 0.02607 0.00000 0.00000 0.00001 0.00002 0.02609 D88 -3.11452 0.00000 0.00000 0.00001 0.00002 -3.11450 D89 -3.13902 -0.00000 -0.00000 0.00000 0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 0.00000 0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13831 D93 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D94 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.159721D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662890 5.297836 7.303304 2 9 0 -1.115649 7.886378 3.839899 3 9 0 3.871883 9.625128 3.880100 4 8 0 3.127797 5.625978 4.908662 5 1 0 3.270923 5.387738 3.971050 6 7 0 5.252003 7.466610 0.949472 7 7 0 4.356795 6.058987 2.460665 8 7 0 4.951648 7.099772 3.082294 9 7 0 2.052693 7.546135 8.478879 10 7 0 -0.381828 9.414929 15.449783 11 6 0 4.559814 6.325040 1.182944 12 6 0 5.477002 7.928120 2.168038 13 6 0 4.940477 7.187593 4.534558 14 6 0 3.542878 6.931889 5.064721 15 6 0 2.414156 8.001713 4.925914 16 6 0 1.062404 7.494053 4.595319 17 6 0 0.109803 8.335908 4.151130 18 6 0 0.327153 9.769148 4.247185 19 6 0 1.611785 10.168322 4.193326 20 6 0 2.643321 9.340762 4.360062 21 6 0 3.073896 7.582650 6.296118 22 6 0 2.299770 6.919802 7.366345 23 6 0 1.022821 5.519417 8.877785 24 6 0 1.327084 6.766032 9.352728 25 6 0 0.954276 7.320376 10.668120 26 6 0 0.241093 6.558327 11.603423 27 6 0 -0.105467 7.092082 12.834218 28 6 0 0.262338 8.406727 13.145957 29 6 0 0.975594 9.178409 12.222386 30 6 0 1.316618 8.633864 10.993346 31 6 0 -0.094576 8.965130 14.422043 32 1 0 4.195710 5.673652 0.401732 33 1 0 5.998564 8.836160 2.433825 34 1 0 0.841144 6.442091 4.726864 35 1 0 -0.509914 10.399806 4.541563 36 1 0 3.695293 8.382448 6.686669 37 1 0 0.469854 4.725170 9.357382 38 1 0 -0.047522 5.538298 11.374966 39 1 0 -0.657167 6.498858 13.554587 40 1 0 1.257368 10.195632 12.470197 41 1 0 1.868422 9.222174 10.270144 42 1 0 5.320280 8.165757 4.818323 43 1 0 5.591572 6.411104 4.944973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139650 0.000000 3 F 5.943351 5.282077 0.000000 4 O 2.826294 4.925291 4.195807 0.000000 5 H 3.701050 5.049991 4.280759 0.977937 0.000000 6 N 7.612916 7.005552 3.892623 4.855447 4.168491 7 N 5.593534 5.932055 3.868759 2.773197 1.977613 8 N 5.646222 6.164803 2.860036 2.972225 2.558473 9 N 2.566861 5.627992 5.364740 4.193960 5.144248 10 N 9.353954 11.733046 12.328658 11.738349 12.701267 11 C 6.848804 6.458178 4.317231 4.052202 3.211434 12 C 6.916415 6.801464 2.896101 4.281313 3.817221 13 C 4.688252 6.135756 2.740763 2.421653 2.518815 14 C 3.348990 4.910509 2.960592 1.379148 1.911669 15 C 3.677952 3.694895 2.419539 2.480665 2.911817 16 C 3.537956 2.338481 3.598081 2.802451 3.115097 17 C 4.645230 1.341892 3.986074 4.126241 4.326293 18 C 5.578234 2.406737 3.566595 5.044504 5.285715 19 C 5.778946 3.573664 2.345466 4.841786 5.065188 20 C 5.095995 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865958 3.262766 2.399271 3.203498 22 C 1.743664 5.003516 4.684467 2.898243 3.849465 23 C 1.713995 5.962872 7.067592 4.494020 5.398829 24 C 2.543326 6.132977 6.678330 4.928693 5.885632 25 C 3.989335 7.157482 7.739607 6.384867 7.345250 26 C 4.701210 7.992295 9.068496 7.349977 8.294774 27 C 6.077616 9.085656 10.119874 8.684348 9.636418 28 C 6.764862 9.421907 10.018454 9.154040 10.116561 29 C 6.303063 8.735487 8.842046 8.410845 9.366017 30 C 4.986522 7.592527 7.623008 7.025036 7.979304 31 C 8.198426 10.685882 11.282772 10.584802 11.547622 32 H 7.361257 6.702811 5.274284 4.631969 3.698244 33 H 7.418195 7.313764 2.690158 4.967030 4.657757 34 H 2.936431 2.588766 4.475948 2.434722 2.754404 35 H 6.195030 2.678911 4.498645 6.013081 6.304049 36 H 3.745094 5.612071 3.074453 3.328886 4.064845 37 H 2.443464 6.553599 8.098395 5.259964 6.107173 38 H 4.422869 7.964397 9.393451 7.204403 8.114969 39 H 6.775225 9.823980 11.130209 9.478391 10.416750 40 H 7.130894 9.243696 8.997273 9.030894 9.970243 41 H 4.923903 7.213673 6.708867 6.577548 7.506564 42 H 5.270351 6.515868 2.260062 3.356429 3.554592 43 H 4.715467 6.955892 3.797530 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613577 6.142175 0.000000 10 N 15.677852 14.227933 13.666042 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411358 12 C 1.322316 2.198671 1.340903 7.190169 14.592507 13 C 3.609396 2.432173 1.454960 4.901584 12.346259 14 C 4.488019 2.864529 2.437793 3.775503 11.376217 15 C 4.914449 3.691271 3.263633 3.600246 10.980279 16 C 5.553890 4.179614 4.191768 4.008169 11.117327 17 C 6.119519 5.106758 5.110176 4.809155 11.360702 18 C 6.358518 5.761507 5.465207 5.081979 11.230598 19 C 5.574319 5.236776 4.669590 5.043435 11.456436 20 C 4.685061 4.160980 3.461661 4.531466 11.495170 21 C 5.774448 4.321814 3.753371 2.410111 9.954339 22 C 7.084556 5.388696 5.041620 1.300413 8.874605 23 C 9.194329 7.251616 7.177807 2.308104 7.767832 24 C 9.301103 7.561719 7.250324 1.377926 6.863754 25 C 10.627510 8.973882 8.577436 2.459728 5.388565 26 C 11.808509 10.038843 9.751520 3.744387 4.831427 27 C 13.041854 11.339738 10.985195 4.881884 3.509013 28 C 13.211163 11.681264 11.179225 5.072239 2.595965 29 C 12.177707 10.791409 10.181897 4.223542 3.509220 30 C 10.850307 9.416970 8.840341 2.836812 4.832661 31 C 14.571948 13.089497 12.551249 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167711 33 H 2.153213 3.226270 2.128753 7.333263 14.507223 34 H 5.896949 4.200265 4.475868 4.094433 11.194392 35 H 7.396381 6.845269 6.545865 5.496622 10.953340 36 H 6.014777 4.867768 4.026811 2.570909 9.720139 37 H 10.053725 8.028205 8.068577 3.351863 7.735409 38 H 11.853029 9.956600 9.808074 4.102393 5.634195 39 H 13.955063 12.182299 11.894908 5.848328 3.488703 40 H 12.495271 11.265390 10.552951 4.856232 3.489183 41 H 10.070033 8.785540 8.104077 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945779 12.128579 43 H 4.146496 2.796506 2.086466 5.128397 12.452129 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058401 3.622719 1.516490 0.000000 15 C 4.628705 4.122175 2.682956 1.561347 0.000000 16 C 5.024219 5.056559 3.890637 2.586332 1.481298 17 C 5.714571 5.736355 4.980065 3.819937 2.453980 18 C 6.258345 5.850913 5.294315 4.365695 2.817815 19 C 5.702990 4.905120 4.481225 3.868197 2.423774 20 C 4.781382 3.851010 3.153333 2.666161 1.471651 21 C 5.471206 4.789083 2.596785 1.469616 1.577444 22 C 6.610294 6.175265 3.881245 2.615900 2.671950 23 C 8.507052 8.406086 6.082307 4.783849 4.869793 24 C 8.797181 8.378070 6.037308 4.829519 4.722850 25 C 10.196037 9.647580 7.316284 6.184647 5.963924 26 C 11.282383 10.877389 8.511701 7.334573 7.169009 27 C 12.573997 12.067739 9.713652 8.584938 8.349682 28 C 12.880816 12.162915 9.875600 8.845533 8.506672 29 C 11.952307 11.086741 8.876168 7.929059 7.529447 30 C 10.587398 9.782277 7.545860 6.557557 6.198220 31 C 14.279607 13.501056 11.237160 10.243272 9.869061 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872351 4.071641 4.444636 34 H 5.138247 5.499732 4.171005 2.766480 2.224052 35 H 7.320259 6.898262 6.326541 5.359596 3.801153 36 H 5.938966 4.878415 2.758576 2.181299 2.210550 37 H 9.279482 9.328295 7.022081 5.721889 5.844138 38 H 11.212664 10.999961 8.625050 7.392717 7.329293 39 H 13.427758 13.012468 10.638088 9.481863 9.281465 40 H 12.381023 11.361400 9.251376 8.409319 7.941514 41 H 9.910308 8.963289 6.817184 5.928376 5.508915 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735534 4.064910 3.639396 2.650409 22 C 3.088595 4.139918 4.662526 4.592849 3.875153 23 C 4.715958 5.577409 6.323497 6.625961 6.135024 24 C 4.820063 5.568025 6.007091 6.186766 5.769613 25 C 6.076245 6.649480 6.900592 7.103948 6.835673 26 C 7.117841 7.662487 8.026894 8.355861 8.122741 27 C 8.330963 8.774364 9.005053 9.331518 9.188238 28 C 8.636347 8.996399 9.002696 9.223548 9.150598 29 C 7.811322 8.161163 8.023296 8.114831 8.038894 30 C 6.503733 6.954214 6.912207 6.977247 6.801493 31 C 10.003358 10.292198 10.215285 10.439636 10.434589 32 H 5.542350 6.151442 6.821022 6.422999 5.614801 33 H 5.553285 6.154420 6.026909 4.910633 3.901623 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477800 4.391680 4.383878 3.707710 2.727290 37 H 5.540312 6.346032 7.181656 7.589426 7.141488 38 H 7.142865 7.748237 8.297333 8.704389 8.420704 39 H 9.176918 9.611868 9.914203 10.307586 10.173934 40 H 8.327679 8.601299 8.286442 8.284501 8.271998 41 H 5.986627 6.428105 6.241052 6.155387 5.961846 42 H 4.316297 5.255774 5.275261 4.260730 2.959181 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296549 7.324842 9.051767 9.462698 10.891158 33 H 5.004226 6.456257 8.791099 8.601126 9.774766 34 H 2.957805 3.053302 4.256110 4.662584 6.006888 35 H 4.884519 5.290005 6.705989 6.302872 7.011522 36 H 1.085515 2.132786 4.487766 3.915238 4.949053 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677188 2.147297 42 H 2.751388 4.143465 6.476920 6.202070 7.348251 43 H 3.088172 4.117982 6.093899 6.143300 7.421974 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231734 13.614566 12.742855 11.368128 33 H 11.064290 12.184793 12.158884 11.007419 9.758429 34 H 6.903668 8.188269 8.664637 7.980499 6.655730 35 H 8.074085 8.937155 8.865909 7.917929 6.933995 36 H 6.279601 7.341879 7.314928 6.218881 4.926335 37 H 2.908178 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626677 9.738896 9.746299 8.644184 7.374236 43 H 8.543083 9.755008 9.981953 9.051297 7.732963 31 32 33 34 35 31 C 0.000000 32 H 15.026960 0.000000 33 H 13.448433 4.169070 0.000000 34 H 10.061699 5.527240 6.130952 0.000000 35 H 9.992732 7.849690 7.017680 4.186072 0.000000 36 H 8.633577 6.862101 4.857735 3.968877 5.133710 37 H 6.629226 9.746040 9.767421 4.952511 7.506900 38 H 4.585855 11.765850 11.286056 6.767853 8.399016 39 H 2.674226 14.043824 13.169399 8.954153 9.822102 40 H 2.674246 13.218548 11.182837 8.615191 8.125775 41 H 4.599750 10.742153 8.866508 6.285866 6.313474 42 H 11.054009 5.194374 2.568139 4.800213 6.249699 43 H 11.343288 4.809710 3.514599 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235957 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.533017 6.343165 4.959136 4.302033 0.000000 41 H 4.109002 4.797100 4.296791 4.958086 2.482184 42 H 2.485610 7.481131 8.871663 10.715911 8.898248 43 H 3.242773 6.967332 8.596859 10.638604 9.472960 41 42 43 41 H 0.000000 42 H 6.538631 0.000000 43 H 7.079648 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276418 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3675992264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000008 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2471 2397. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000483 -0.000000152 -0.000001142 2 9 0.000000272 0.000002070 -0.000000077 3 9 0.000000676 0.000001138 0.000001031 4 8 -0.000000215 0.000000736 -0.000000928 5 1 -0.000000234 0.000001201 -0.000000936 6 7 0.000000465 0.000002325 0.000000120 7 7 -0.000000045 0.000001700 -0.000000576 8 7 0.000000152 0.000001338 -0.000000172 9 7 -0.000000124 -0.000000719 0.000000075 10 7 -0.000000167 -0.000003558 0.000000727 11 6 0.000000074 0.000002191 -0.000000365 12 6 0.000000346 0.000001600 0.000000423 13 6 0.000000101 0.000000611 -0.000000039 14 6 -0.000000046 0.000000557 -0.000000217 15 6 0.000000196 0.000000821 0.000000205 16 6 0.000000080 0.000001310 -0.000000096 17 6 0.000000305 0.000001658 0.000000240 18 6 0.000000577 0.000001600 0.000000934 19 6 0.000000634 0.000001437 0.000001128 20 6 0.000000433 0.000001161 0.000000910 21 6 0.000000065 0.000000125 0.000000063 22 6 -0.000000217 -0.000000258 -0.000000281 23 6 -0.000000484 -0.000000673 -0.000001034 24 6 -0.000000314 -0.000000978 -0.000000498 25 6 -0.000000299 -0.000001543 -0.000000191 26 6 -0.000000470 -0.000001852 -0.000000689 27 6 -0.000000470 -0.000002290 -0.000000307 28 6 -0.000000245 -0.000002642 0.000000258 29 6 -0.000000040 -0.000002285 0.000000720 30 6 -0.000000065 -0.000001842 0.000000420 31 6 -0.000000230 -0.000003165 0.000000467 32 1 0.000000047 0.000002699 -0.000000800 33 1 0.000000502 0.000001358 0.000000821 34 1 -0.000000065 0.000001300 -0.000000624 35 1 0.000000682 0.000001628 0.000001155 36 1 0.000000194 -0.000000148 0.000000483 37 1 -0.000000698 -0.000000825 -0.000001465 38 1 -0.000000668 -0.000001701 -0.000001121 39 1 -0.000000620 -0.000002612 -0.000000699 40 1 0.000000151 -0.000002476 0.000001184 41 1 0.000000104 -0.000001533 0.000000746 42 1 0.000000242 0.000000409 0.000000485 43 1 -0.000000100 0.000000280 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.56882072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77961 0.22039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 -0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00002 -0.00002 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00002 -0.00002 1.64377 D7 2.86326 0.00000 -0.00000 -0.00002 -0.00002 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00001 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00001 -0.00001 -3.13682 D19 0.00037 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82765 0.00000 0.00000 0.00002 0.00002 -0.82763 D21 -2.98107 -0.00000 0.00000 0.00002 0.00002 -2.98105 D22 1.22519 0.00000 0.00000 0.00002 0.00002 1.22521 D23 2.30568 0.00000 0.00000 0.00003 0.00003 2.30572 D24 0.15227 0.00000 0.00000 0.00003 0.00003 0.15230 D25 -1.92466 0.00000 0.00000 0.00003 0.00003 -1.92463 D26 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 -0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 -0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 -0.00000 0.00000 0.00001 0.00001 -1.29079 D32 -2.59489 -0.00000 0.00000 0.00001 0.00001 -2.59488 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96568 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 -0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00002 0.00002 -2.86866 D48 0.28796 0.00000 0.00000 0.00002 0.00002 0.28798 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 -0.00000 0.00001 0.00001 2.87683 D51 2.30128 0.00000 0.00000 0.00002 0.00002 2.30130 D52 -0.82526 0.00000 0.00000 0.00002 0.00002 -0.82524 D53 0.05978 -0.00000 -0.00000 -0.00003 -0.00003 0.05975 D54 3.06512 -0.00000 -0.00000 -0.00003 -0.00003 3.06510 D55 -2.48636 0.00000 -0.00000 -0.00002 -0.00002 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 -0.00000 -0.00003 -0.00003 1.22667 D58 -2.05115 -0.00000 -0.00000 -0.00003 -0.00003 -2.05118 D59 -0.20718 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 -0.00000 0.00000 0.00001 0.00001 2.32201 D62 -0.02990 -0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00001 -0.00001 3.13370 D64 -0.21029 -0.00000 -0.00000 -0.00001 -0.00001 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 0.00000 0.00001 0.00001 -0.25173 D75 -0.11251 -0.00000 -0.00000 -0.00005 -0.00005 -0.11256 D76 3.01611 -0.00000 -0.00000 -0.00005 -0.00006 3.01605 D77 1.20741 -0.00000 -0.00000 -0.00005 -0.00005 1.20736 D78 -1.94716 -0.00000 -0.00000 -0.00005 -0.00005 -1.94721 D79 -2.72964 -0.00000 -0.00000 -0.00004 -0.00004 -2.72968 D80 0.39898 -0.00000 -0.00000 -0.00005 -0.00005 0.39894 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D84 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00082 D85 -3.11809 0.00000 -0.00000 -0.00002 -0.00002 -3.11811 D86 0.02450 -0.00000 -0.00000 -0.00002 -0.00003 0.02447 D87 0.02609 -0.00000 -0.00000 -0.00003 -0.00003 0.02606 D88 -3.11450 -0.00000 -0.00000 -0.00004 -0.00004 -3.11454 D89 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00427 -0.00000 -0.00000 -0.00001 -0.00001 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13831 0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D94 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D100 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.326810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662800 5.297876 7.303283 2 9 0 -1.115642 7.886290 3.839744 3 9 0 3.871860 9.625136 3.880110 4 8 0 3.127795 5.625987 4.908682 5 1 0 3.270930 5.387743 3.971072 6 7 0 5.252082 7.466615 0.949517 7 7 0 4.356807 6.059016 2.460695 8 7 0 4.951661 7.099794 3.082333 9 7 0 2.052650 7.546156 8.478879 10 7 0 -0.381667 9.414876 15.449873 11 6 0 4.559866 6.325058 1.182977 12 6 0 5.477056 7.928127 2.168088 13 6 0 4.940461 7.187620 4.534597 14 6 0 3.542854 6.931905 5.064734 15 6 0 2.414119 8.001713 4.925888 16 6 0 1.062387 7.494024 4.595260 17 6 0 0.109789 8.335852 4.151012 18 6 0 0.327111 9.769097 4.247037 19 6 0 1.611738 10.168294 4.193218 20 6 0 2.643281 9.340755 4.360019 21 6 0 3.073836 7.582677 6.296111 22 6 0 2.299707 6.919831 7.366336 23 6 0 1.022747 5.519452 8.877772 24 6 0 1.327036 6.766056 9.352727 25 6 0 0.954262 7.320387 10.668133 26 6 0 0.241055 6.558348 11.603426 27 6 0 -0.105463 7.092087 12.834240 28 6 0 0.262411 8.406706 13.146009 29 6 0 0.975690 9.178379 12.222448 30 6 0 1.316670 8.633849 10.993389 31 6 0 -0.094456 8.965091 14.422116 32 1 0 4.195771 5.673673 0.401759 33 1 0 5.998625 8.836160 2.433885 34 1 0 0.841139 6.442062 4.726822 35 1 0 -0.509980 10.399747 4.541363 36 1 0 3.695216 8.382489 6.686662 37 1 0 0.469773 4.725209 9.357367 38 1 0 -0.047613 5.538339 11.374945 39 1 0 -0.657180 6.498870 13.554601 40 1 0 1.257516 10.195581 12.470282 41 1 0 1.868493 9.222152 10.270194 42 1 0 5.320250 8.165788 4.818366 43 1 0 5.591554 6.411138 4.945029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139624 0.000000 3 F 5.943336 5.282082 0.000000 4 O 2.826301 4.925278 4.195806 0.000000 5 H 3.701052 5.049951 4.280758 0.977937 0.000000 6 N 7.612931 7.005530 3.892634 4.855460 4.168508 7 N 5.593538 5.931982 3.868737 2.773198 1.977619 8 N 5.646232 6.164773 2.860029 2.972229 2.558482 9 N 2.566861 5.628085 5.364733 4.193959 5.144247 10 N 9.353955 11.733302 12.328671 11.738343 12.701265 11 C 6.848813 6.458116 4.317220 4.052210 3.211446 12 C 6.916430 6.801460 2.896120 4.281324 3.817237 13 C 4.688264 6.135743 2.740756 2.421651 2.518819 14 C 3.348994 4.910503 2.960586 1.379148 1.911667 15 C 3.677937 3.694894 2.419538 2.480666 2.911809 16 C 3.537930 2.338480 3.598085 2.802446 3.115075 17 C 4.645208 1.341893 3.986078 4.126232 4.326261 18 C 5.578219 2.406737 3.566596 5.044498 5.285687 19 C 5.778935 3.573666 2.345466 4.841784 5.065169 20 C 5.095981 4.063946 1.349293 3.786197 4.021384 21 C 2.868054 4.865968 3.262751 2.399272 3.203496 22 C 1.743664 5.003549 4.684454 2.898244 3.849465 23 C 1.713995 5.962915 7.067582 4.494024 5.398831 24 C 2.543326 6.133072 6.678323 4.928693 5.885633 25 C 3.989335 7.157628 7.739606 6.384866 7.345249 26 C 4.701210 7.992422 9.068492 7.349976 8.294774 27 C 6.077617 9.085822 10.119875 8.684346 9.636418 28 C 6.764862 9.422124 10.018462 9.154036 10.116560 29 C 6.303063 8.735724 8.842058 8.410839 9.366015 30 C 4.986522 7.592734 7.623016 7.025031 7.979302 31 C 8.198426 10.686123 11.282784 10.584797 11.547621 32 H 7.361264 6.702726 5.274268 4.631977 3.698255 33 H 7.418212 7.313788 2.690200 4.967041 4.657772 34 H 2.936399 2.588763 4.475953 2.434717 2.754384 35 H 6.195020 2.678911 4.498644 6.013079 6.304022 36 H 3.745100 5.612086 3.074429 3.328886 4.064843 37 H 2.443465 6.553635 8.098384 5.259969 6.107176 38 H 4.422868 7.964472 9.393441 7.204405 8.114970 39 H 6.775225 9.824132 11.130208 9.478390 10.416750 40 H 7.130894 9.243965 8.997292 9.030887 9.970241 41 H 4.923902 7.213895 6.708879 6.577542 7.506561 42 H 5.270358 6.515867 2.260056 3.356428 3.554595 43 H 4.715488 6.955876 3.797523 2.586097 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181319 6.613567 6.142167 0.000000 10 N 15.677856 14.227919 13.666017 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810723 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592494 13 C 3.609396 2.432174 1.454960 4.901567 12.346213 14 C 4.488026 2.864520 2.437793 3.775500 11.376209 15 C 4.914457 3.691244 3.263629 3.600269 10.980333 16 C 5.553894 4.179572 4.191756 4.008221 11.117445 17 C 6.119503 5.106693 5.110150 4.809237 11.360902 18 C 6.358490 5.761438 5.465178 5.082070 11.230823 19 C 5.574295 5.236718 4.669566 5.043501 11.456596 20 C 4.685057 4.160939 3.461648 4.531495 11.495246 21 C 5.774451 4.321802 3.753368 2.410110 9.954337 22 C 7.084564 5.388690 5.041619 1.300413 8.874604 23 C 9.194343 7.251618 7.177810 2.308104 7.767832 24 C 9.301112 7.561714 7.250318 1.377926 6.863754 25 C 10.627518 8.973874 8.577425 2.459728 5.388565 26 C 11.808518 10.038838 9.751512 3.744387 4.831428 27 C 13.041862 11.339732 10.985182 4.881884 3.509014 28 C 13.211169 11.681253 11.179206 5.072238 2.595965 29 C 12.177710 10.791395 10.181874 4.223541 3.509220 30 C 10.850311 9.416956 8.840321 2.836812 4.832660 31 C 14.571953 13.089485 12.551227 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563821 16.167724 33 H 2.153214 3.226270 2.128752 7.333266 14.507204 34 H 5.896962 4.200236 4.475863 4.094474 11.194494 35 H 7.396349 6.845199 6.545837 5.496734 10.953630 36 H 6.014773 4.867754 4.026804 2.570898 9.720116 37 H 10.053741 8.028210 8.068582 3.351863 7.735410 38 H 11.853040 9.956600 9.808073 4.102393 5.634196 39 H 13.955072 12.182295 11.894898 5.848328 3.488704 40 H 12.495272 11.265372 10.552923 4.856232 3.489181 41 H 10.070035 8.785523 8.104053 2.460017 5.650614 42 H 3.932108 3.305348 2.070268 4.945757 12.128521 43 H 4.146490 2.796517 2.086467 5.128373 12.452051 11 12 13 14 15 11 C 0.000000 12 C 2.093205 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058400 3.622728 1.516490 0.000000 15 C 4.628691 4.122191 2.682957 1.561349 0.000000 16 C 5.024193 5.056571 3.890632 2.586329 1.481297 17 C 5.714517 5.736356 4.980056 3.819933 2.453980 18 C 6.258281 5.850908 5.294309 4.365694 2.817816 19 C 5.702935 4.905118 4.481223 3.868199 2.423777 20 C 4.781351 3.851020 3.153332 2.666161 1.471652 21 C 5.471200 4.789089 2.596784 1.469616 1.577444 22 C 6.610294 6.175272 3.881242 2.615900 2.671955 23 C 8.507060 8.406096 6.082305 4.783850 4.869797 24 C 8.797185 8.378073 6.037294 4.829517 4.722870 25 C 10.196040 9.647579 7.316261 6.184643 5.963956 26 C 11.282389 10.877390 8.511682 7.334570 7.169032 27 C 12.574002 12.067737 9.713626 8.584934 8.349715 28 C 12.880819 12.162907 9.875562 8.845527 8.506718 29 C 11.952308 11.086730 8.876124 7.929051 7.529503 30 C 10.587398 9.782269 7.545822 6.557550 6.198270 31 C 14.279610 13.501046 11.237118 10.243265 9.869113 32 H 1.080357 3.137542 4.463961 4.873683 5.390900 33 H 3.152845 1.080373 2.872349 4.071654 4.444667 34 H 5.138235 5.499749 4.171001 2.766477 2.224051 35 H 7.320190 6.898256 6.326540 5.359600 3.801155 36 H 5.938955 4.878413 2.758574 2.181298 2.210549 37 H 9.279495 9.328306 7.022081 5.721891 5.844139 38 H 11.212671 10.999967 8.625043 7.392715 7.329302 39 H 13.427764 13.012468 10.638065 9.481859 9.281493 40 H 12.381022 11.361385 9.251325 8.409310 7.941579 41 H 9.910305 8.963278 6.817139 5.928367 5.508974 42 H 4.145180 2.665529 1.087004 2.177682 2.912744 43 H 3.901899 3.166349 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759556 2.369700 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735545 4.064927 3.639410 2.650410 22 C 3.088611 4.139947 4.662561 4.592874 3.875159 23 C 4.715974 5.577442 6.323535 6.625986 6.135029 24 C 4.820110 5.568104 6.007177 6.186826 5.769637 25 C 6.076317 6.649600 6.900723 7.104039 6.835714 26 C 7.117897 7.662586 8.027002 8.355936 8.122772 27 C 8.331039 8.774493 9.005196 9.331618 9.188282 28 C 8.636449 8.996571 9.002888 9.223683 9.150662 29 C 7.811438 8.161355 8.023514 8.114987 8.038969 30 C 6.503838 6.954386 6.912400 6.977385 6.801559 31 C 10.003470 10.292388 10.215497 10.439787 10.434660 32 H 5.542312 6.151369 6.820938 6.422929 5.614761 33 H 5.553316 6.154447 6.026936 4.910663 3.901659 34 H 1.082997 2.110182 3.400526 3.842313 3.432883 35 H 3.304311 2.190012 1.088609 2.162513 3.331277 36 H 3.477804 4.391695 4.383901 3.707728 2.727290 37 H 5.540324 6.346059 7.181687 7.589446 7.141491 38 H 7.142894 7.748294 8.297397 8.704432 8.420717 39 H 9.176984 9.611984 9.914331 10.307675 10.173972 40 H 8.327812 8.601519 8.286694 8.284685 8.272088 41 H 5.986745 6.428294 6.241268 6.155546 5.961924 42 H 4.316299 5.255776 5.275268 4.260739 2.959188 43 H 4.669939 5.863849 6.283107 5.524525 4.197286 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102580 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486067 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296541 7.324841 9.051777 9.462704 10.891166 33 H 5.004238 6.456267 8.791109 8.601130 9.774764 34 H 2.957804 3.053312 4.256122 4.662624 6.006948 35 H 4.884543 5.290050 6.706040 6.302980 7.011688 36 H 1.085515 2.132784 4.487764 3.915230 4.949040 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302167 4.846378 2.716965 2.736113 2.163107 39 H 8.232909 6.871319 5.064992 4.654487 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045258 2.677187 2.147296 42 H 2.751386 4.143457 6.476913 6.202050 7.348219 43 H 3.088176 4.117979 6.093897 6.143279 7.421936 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399004 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912169 13.231746 13.614577 12.742864 11.368135 33 H 11.064290 12.184788 12.158872 11.007404 9.758418 34 H 6.903716 8.188333 8.664724 7.980597 6.655818 35 H 8.074226 8.937340 8.866156 7.918208 6.934240 36 H 6.279592 7.341866 7.314909 6.218857 4.926312 37 H 2.908177 4.245192 5.286797 5.319339 4.321027 38 H 1.084412 2.132374 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626652 9.738861 9.746251 8.644129 7.374187 43 H 8.543054 9.754965 9.981890 9.051224 7.732900 31 32 33 34 35 31 C 0.000000 32 H 15.026972 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061796 5.527220 6.130981 0.000000 35 H 9.993006 7.849599 7.017707 4.186071 0.000000 36 H 8.633555 6.862088 4.857739 3.968877 5.133743 37 H 6.629226 9.746054 9.767432 4.952518 7.506943 38 H 4.585856 11.765859 11.286061 6.767875 8.399102 39 H 2.674226 14.043837 13.169396 8.954209 9.822269 40 H 2.674246 13.218557 11.182817 8.615303 8.126099 41 H 4.599750 10.742158 8.866494 6.285963 6.313745 42 H 11.053956 5.194372 2.568139 4.800213 6.249711 43 H 11.343217 4.809716 3.514581 4.755525 7.300731 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639122 2.235954 0.000000 39 H 8.346254 4.693898 2.458677 0.000000 40 H 6.532988 6.343166 4.959136 4.302032 0.000000 41 H 4.108972 4.797100 4.296791 4.958086 2.482185 42 H 2.485604 7.481125 8.871649 10.715880 8.898184 43 H 3.242778 6.967333 8.596849 10.638567 9.472873 41 42 43 41 H 0.000000 42 H 6.538575 0.000000 43 H 7.079574 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276391 0.0637323 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3654831830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000019 0.000001 -0.000004 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2285 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1783 1295. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000424 0.000000040 -0.000001038 2 9 0.000000225 0.000002140 -0.000000001 3 9 0.000000563 0.000001072 0.000001063 4 8 -0.000000418 0.000000899 -0.000000531 5 1 -0.000000193 0.000001151 -0.000001201 6 7 0.000000052 0.000002058 0.000000401 7 7 0.000000052 0.000001643 -0.000000616 8 7 0.000000258 0.000001237 0.000000135 9 7 -0.000000108 -0.000000763 -0.000000126 10 7 -0.000000252 -0.000003611 0.000000661 11 6 0.000000210 0.000002321 -0.000000755 12 6 0.000000376 0.000001795 0.000000277 13 6 0.000000088 0.000000563 -0.000000029 14 6 0.000000200 0.000000669 -0.000000334 15 6 0.000000118 0.000000916 0.000000256 16 6 0.000000192 0.000001210 -0.000000202 17 6 0.000000372 0.000001803 0.000000171 18 6 0.000000551 0.000001645 0.000000896 19 6 0.000000645 0.000001247 0.000001400 20 6 0.000000541 0.000001122 0.000000779 21 6 -0.000000137 0.000000108 0.000000037 22 6 -0.000000001 -0.000000208 -0.000000314 23 6 -0.000000632 -0.000000790 -0.000001090 24 6 -0.000000199 -0.000001030 -0.000000420 25 6 -0.000000249 -0.000001663 -0.000000313 26 6 -0.000000550 -0.000001810 -0.000000293 27 6 -0.000000437 -0.000002662 -0.000000675 28 6 -0.000000240 -0.000002364 0.000000404 29 6 -0.000000051 -0.000002420 0.000000589 30 6 -0.000000043 -0.000001536 0.000000533 31 6 -0.000000131 -0.000003069 0.000000447 32 1 0.000000047 0.000002670 -0.000000760 33 1 0.000000548 0.000001447 0.000000820 34 1 -0.000000104 0.000001245 -0.000000616 35 1 0.000000674 0.000001635 0.000001164 36 1 0.000000143 -0.000000210 0.000000443 37 1 -0.000000658 -0.000000878 -0.000001480 38 1 -0.000000708 -0.000001708 -0.000001096 39 1 -0.000000651 -0.000002630 -0.000000685 40 1 0.000000130 -0.000002416 0.000001167 41 1 0.000000072 -0.000001555 0.000000806 42 1 0.000000251 0.000000393 0.000000457 43 1 -0.000000121 0.000000295 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000085 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.41D-11 DEPred=-1.33D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.53353965D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.27577 0.60657 0.11767 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00001 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D5 -0.89812 0.00000 0.00001 0.00000 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 0.00000 0.00001 1.64378 D7 2.86325 -0.00000 0.00001 0.00000 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00001 0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00001 -0.00000 0.00001 -3.13681 D19 0.00037 0.00000 0.00001 0.00000 0.00001 0.00037 D20 -0.82763 -0.00000 -0.00002 -0.00000 -0.00002 -0.82765 D21 -2.98105 -0.00000 -0.00002 -0.00000 -0.00002 -2.98106 D22 1.22521 -0.00000 -0.00002 -0.00000 -0.00002 1.22520 D23 2.30572 -0.00000 -0.00002 -0.00000 -0.00002 2.30569 D24 0.15230 -0.00000 -0.00002 -0.00000 -0.00002 0.15228 D25 -1.92463 -0.00000 -0.00002 -0.00000 -0.00002 -1.92465 D26 -0.00643 -0.00000 -0.00000 -0.00000 -0.00000 -0.00643 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 -0.00000 -0.00001 1.20837 D31 -1.29079 -0.00000 -0.00001 -0.00000 -0.00001 -1.29080 D32 -2.59488 0.00000 -0.00001 -0.00000 -0.00001 -2.59489 D33 -2.96568 -0.00000 -0.00001 -0.00000 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00001 -0.00000 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00001 -0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 -0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00001 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00001 -0.00000 0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00001 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00001 0.00000 -0.00001 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00001 0.00000 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86866 -0.00000 -0.00002 -0.00000 -0.00002 -2.86868 D48 0.28798 0.00000 -0.00001 -0.00000 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00000 -0.00001 -0.27982 D50 2.87683 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30130 -0.00000 -0.00002 -0.00000 -0.00002 2.30128 D52 -0.82524 -0.00000 -0.00001 -0.00000 -0.00001 -0.82526 D53 0.05975 0.00000 0.00002 0.00000 0.00002 0.05978 D54 3.06510 0.00000 0.00002 0.00000 0.00002 3.06512 D55 -2.48637 -0.00000 0.00001 0.00000 0.00001 -2.48636 D56 0.51897 0.00000 0.00001 0.00000 0.00001 0.51898 D57 1.22667 0.00000 0.00002 0.00000 0.00002 1.22669 D58 -2.05118 0.00000 0.00002 0.00000 0.00002 -2.05116 D59 -0.20718 0.00000 0.00001 0.00000 0.00001 -0.20718 D60 -2.55909 0.00000 0.00001 0.00000 0.00001 -2.55908 D61 2.32201 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 -0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00001 -0.00000 -0.00001 -0.25174 D75 -0.11256 0.00000 0.00004 -0.00000 0.00004 -0.11253 D76 3.01605 0.00000 0.00004 -0.00000 0.00004 3.01609 D77 1.20736 0.00000 0.00003 -0.00000 0.00003 1.20740 D78 -1.94721 0.00000 0.00004 -0.00000 0.00003 -1.94717 D79 -2.72968 0.00000 0.00003 -0.00000 0.00003 -2.72965 D80 0.39894 0.00000 0.00003 -0.00000 0.00003 0.39897 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00001 -0.00000 -0.00001 -3.13710 D83 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13994 D84 -0.00082 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D85 -3.11811 -0.00000 0.00001 0.00000 0.00001 -3.11810 D86 0.02447 0.00000 0.00002 0.00000 0.00002 0.02449 D87 0.02606 0.00000 0.00002 0.00000 0.00002 0.02608 D88 -3.11454 0.00000 0.00003 0.00000 0.00003 -3.11452 D89 -3.13903 0.00000 0.00001 0.00000 0.00001 -3.13902 D90 0.00426 0.00000 0.00001 0.00000 0.00001 0.00427 D91 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00001 -0.00000 -0.00001 3.13946 D94 -0.00162 -0.00000 -0.00001 -0.00000 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D100 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.362135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662863 5.297849 7.303297 2 9 0 -1.115648 7.886352 3.839855 3 9 0 3.871875 9.625130 3.880101 4 8 0 3.127797 5.625981 4.908668 5 1 0 3.270926 5.387740 3.971057 6 7 0 5.252027 7.466609 0.949485 7 7 0 4.356800 6.058994 2.460675 8 7 0 4.951652 7.099779 3.082305 9 7 0 2.052681 7.546141 8.478880 10 7 0 -0.381780 9.414912 15.449810 11 6 0 4.559832 6.325042 1.182954 12 6 0 5.477018 7.928122 2.168052 13 6 0 4.940472 7.187602 4.534569 14 6 0 3.542871 6.931894 5.064725 15 6 0 2.414144 8.001713 4.925906 16 6 0 1.062399 7.494044 4.595302 17 6 0 0.109798 8.335892 4.151096 18 6 0 0.327140 9.769133 4.247143 19 6 0 1.611770 10.168314 4.193294 20 6 0 2.643309 9.340760 4.360049 21 6 0 3.073878 7.582658 6.296116 22 6 0 2.299752 6.919811 7.366342 23 6 0 1.022799 5.519428 8.877780 24 6 0 1.327070 6.766039 9.352728 25 6 0 0.954272 7.320379 10.668124 26 6 0 0.241080 6.558334 11.603423 27 6 0 -0.105467 7.092083 12.834224 28 6 0 0.262360 8.406720 13.145972 29 6 0 0.975624 9.178400 12.222405 30 6 0 1.316635 8.633859 10.993360 31 6 0 -0.094540 8.965118 14.422065 32 1 0 4.195731 5.673654 0.401741 33 1 0 5.998580 8.836161 2.433841 34 1 0 0.841143 6.442082 4.726851 35 1 0 -0.509935 10.399788 4.541506 36 1 0 3.695270 8.382461 6.686666 37 1 0 0.469829 4.725183 9.357376 38 1 0 -0.047551 5.538311 11.374958 39 1 0 -0.657173 6.498862 13.554590 40 1 0 1.257415 10.195615 12.470224 41 1 0 1.868446 9.222167 10.270161 42 1 0 5.320270 8.165767 4.818334 43 1 0 5.591567 6.411116 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139640 0.000000 3 F 5.943347 5.282078 0.000000 4 O 2.826296 4.925288 4.195807 0.000000 5 H 3.701050 5.049981 4.280758 0.977937 0.000000 6 N 7.612920 7.005548 3.892627 4.855450 4.168495 7 N 5.593535 5.932037 3.868753 2.773197 1.977614 8 N 5.646225 6.164796 2.860035 2.972226 2.558475 9 N 2.566861 5.628019 5.364739 4.193960 5.144248 10 N 9.353954 11.733121 12.328664 11.738347 12.701266 11 C 6.848806 6.458163 4.317229 4.052204 3.211437 12 C 6.916419 6.801464 2.896106 4.281316 3.817225 13 C 4.688256 6.135753 2.740762 2.421652 2.518816 14 C 3.348991 4.910508 2.960591 1.379148 1.911668 15 C 3.677947 3.694895 2.419539 2.480665 2.911815 16 C 3.537947 2.338481 3.598082 2.802450 3.115091 17 C 4.645222 1.341892 3.986075 4.126239 4.326285 18 C 5.578227 2.406737 3.566595 5.044502 5.285708 19 C 5.778941 3.573665 2.345466 4.841785 5.065183 20 C 5.095991 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865960 3.262762 2.399271 3.203497 22 C 1.743664 5.003525 4.684464 2.898243 3.849465 23 C 1.713995 5.962883 7.067590 4.494021 5.398829 24 C 2.543326 6.133004 6.678329 4.928693 5.885632 25 C 3.989335 7.157524 7.739609 6.384866 7.345249 26 C 4.701210 7.992330 9.068496 7.349976 8.294774 27 C 6.077616 9.085703 10.119876 8.684347 9.636418 28 C 6.764862 9.421970 10.018458 9.154038 10.116560 29 C 6.303063 8.735557 8.842052 8.410843 9.366017 30 C 4.986522 7.592588 7.623013 7.025034 7.979303 31 C 8.198426 10.685952 11.282778 10.584801 11.547622 32 H 7.361259 6.702791 5.274281 4.631971 3.698247 33 H 7.418200 7.313771 2.690170 4.967033 4.657761 34 H 2.936421 2.588765 4.475949 2.434721 2.754399 35 H 6.195025 2.678911 4.498645 6.013080 6.304042 36 H 3.745096 5.612075 3.074448 3.328886 4.064844 37 H 2.443465 6.553608 8.098392 5.259965 6.107173 38 H 4.422869 7.964415 9.393449 7.204403 8.114969 39 H 6.775225 9.824022 11.130210 9.478390 10.416749 40 H 7.130894 9.243776 8.997281 9.030892 9.970243 41 H 4.923903 7.213740 6.708873 6.577546 7.506563 42 H 5.270354 6.515868 2.260060 3.356429 3.554593 43 H 4.715474 6.955888 3.797528 2.586101 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613574 6.142173 0.000000 10 N 15.677854 14.227930 13.666035 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592504 13 C 3.609396 2.432173 1.454960 4.901579 12.346245 14 C 4.488021 2.864527 2.437794 3.775502 11.376215 15 C 4.914452 3.691265 3.263632 3.600253 10.980296 16 C 5.553892 4.179603 4.191765 4.008185 11.117362 17 C 6.119516 5.106742 5.110170 4.809180 11.360760 18 C 6.358512 5.761490 5.465200 5.082006 11.230664 19 C 5.574314 5.236762 4.669584 5.043455 11.456483 20 C 4.685061 4.160970 3.461658 4.531475 11.495194 21 C 5.774449 4.321811 3.753370 2.410111 9.954338 22 C 7.084559 5.388694 5.041620 1.300413 8.874605 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301106 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973879 8.577433 2.459728 5.388565 26 C 11.808512 10.038842 9.751518 3.744387 4.831427 27 C 13.041857 11.339736 10.985191 4.881884 3.509013 28 C 13.211166 11.681261 11.179220 5.072238 2.595965 29 C 12.177709 10.791406 10.181891 4.223542 3.509220 30 C 10.850309 9.416966 8.840336 2.836812 4.832661 31 C 14.571950 13.089494 12.551243 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167715 33 H 2.153213 3.226270 2.128752 7.333264 14.507219 34 H 5.896953 4.200258 4.475867 4.094446 11.194423 35 H 7.396375 6.845251 6.545858 5.496655 10.953425 36 H 6.014776 4.867764 4.026809 2.570906 9.720133 37 H 10.053730 8.028206 8.068579 3.351863 7.735409 38 H 11.853032 9.956600 9.808074 4.102393 5.634196 39 H 13.955066 12.182298 11.894905 5.848328 3.488703 40 H 12.495272 11.265385 10.552943 4.856232 3.489182 41 H 10.070035 8.785536 8.104071 2.460019 5.650614 42 H 3.932108 3.305349 2.070268 4.945773 12.128562 43 H 4.146494 2.796509 2.086466 5.128389 12.452105 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622721 1.516490 0.000000 15 C 4.628702 4.122180 2.682956 1.561347 0.000000 16 C 5.024213 5.056563 3.890636 2.586331 1.481298 17 C 5.714558 5.736356 4.980063 3.819936 2.453980 18 C 6.258330 5.850913 5.294313 4.365695 2.817815 19 C 5.702977 4.905120 4.481224 3.868197 2.423775 20 C 4.781375 3.851014 3.153333 2.666161 1.471652 21 C 5.471204 4.789085 2.596785 1.469616 1.577444 22 C 6.610294 6.175268 3.881244 2.615900 2.671952 23 C 8.507054 8.406089 6.082306 4.783850 4.869794 24 C 8.797183 8.378071 6.037304 4.829519 4.722856 25 C 10.196038 9.647580 7.316277 6.184646 5.963934 26 C 11.282385 10.877389 8.511695 7.334572 7.169016 27 C 12.573999 12.067739 9.713645 8.584937 8.349692 28 C 12.880817 12.162913 9.875589 8.845532 8.506686 29 C 11.952308 11.086738 8.876155 7.929056 7.529465 30 C 10.587399 9.782275 7.545849 6.557555 6.198236 31 C 14.279609 13.501054 11.237148 10.243270 9.869077 32 H 1.080357 3.137543 4.463961 4.873686 5.390917 33 H 3.152845 1.080373 2.872350 4.071644 4.444645 34 H 5.138244 5.499737 4.171004 2.766479 2.224052 35 H 7.320243 6.898262 6.326541 5.359597 3.801153 36 H 5.938964 4.878415 2.758576 2.181299 2.210549 37 H 9.279485 9.328298 7.022081 5.721890 5.844138 38 H 11.212666 10.999963 8.625048 7.392716 7.329296 39 H 13.427759 13.012468 10.638081 9.481862 9.281473 40 H 12.381024 11.361396 9.251361 8.409316 7.941534 41 H 9.910308 8.963287 6.817170 5.928373 5.508934 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901897 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735537 4.064915 3.639400 2.650409 22 C 3.088600 4.139926 4.662536 4.592856 3.875155 23 C 4.715962 5.577417 6.323507 6.625967 6.135025 24 C 4.820077 5.568048 6.007115 6.186783 5.769620 25 C 6.076267 6.649515 6.900630 7.103974 6.835685 26 C 7.117857 7.662514 8.026924 8.355882 8.122750 27 C 8.330985 8.774400 9.005093 9.331546 9.188251 28 C 8.636377 8.996449 9.002752 9.223588 9.150618 29 C 7.811357 8.161220 8.023361 8.114878 8.038917 30 C 6.503765 6.954266 6.912264 6.977288 6.801514 31 C 10.003391 10.292253 10.215346 10.439680 10.434610 32 H 5.542341 6.151425 6.821002 6.422982 5.614792 33 H 5.553294 6.154428 6.026917 4.910642 3.901633 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477801 4.391684 4.383884 3.707714 2.727290 37 H 5.540315 6.346038 7.181663 7.589430 7.141488 38 H 7.142872 7.748252 8.297349 8.704400 8.420707 39 H 9.176936 9.611900 9.914239 10.307611 10.173945 40 H 8.327720 8.601365 8.286517 8.284556 8.272026 41 H 5.986664 6.428162 6.241117 6.155435 5.961871 42 H 4.316298 5.255774 5.275262 4.260732 2.959182 43 H 4.669944 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724579 3.019857 2.507618 1.401478 27 C 7.286683 5.975992 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130344 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296548 7.324842 9.051770 9.462700 10.891161 33 H 5.004230 6.456260 8.791102 8.601128 9.774766 34 H 2.957805 3.053306 4.256113 4.662596 6.006906 35 H 4.884525 5.290017 6.706002 6.302902 7.011570 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153615 5.901476 4.635259 3.406823 41 H 4.464761 3.730822 4.045258 2.677187 2.147297 42 H 2.751388 4.143463 6.476919 6.202065 7.348242 43 H 3.088173 4.117981 6.093898 6.143293 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912162 13.231738 13.614570 12.742859 11.368131 33 H 11.064291 12.184792 12.158881 11.007416 9.758427 34 H 6.903682 8.188288 8.664663 7.980529 6.655757 35 H 8.074124 8.937207 8.865980 7.918011 6.934067 36 H 6.279599 7.341875 7.314923 6.218874 4.926328 37 H 2.908177 4.245191 5.286797 5.319339 4.321027 38 H 1.084412 2.132373 3.385308 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626670 9.738886 9.746285 8.644168 7.374222 43 H 8.543074 9.754995 9.981934 9.051274 7.732943 31 32 33 34 35 31 C 0.000000 32 H 15.026964 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061728 5.527235 6.130960 0.000000 35 H 9.992812 7.849668 7.017688 4.186072 0.000000 36 H 8.633571 6.862098 4.857737 3.968877 5.133719 37 H 6.629226 9.746043 9.767424 4.952512 7.506910 38 H 4.585855 11.765852 11.286057 6.767858 8.399038 39 H 2.674226 14.043828 13.169399 8.954169 9.822148 40 H 2.674246 13.218552 11.182832 8.615225 8.125871 41 H 4.599750 10.742156 8.866505 6.285897 6.313555 42 H 11.053994 5.194374 2.568139 4.800213 6.249702 43 H 11.343266 4.809711 3.514594 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639125 2.235956 0.000000 39 H 8.346261 4.693898 2.458677 0.000000 40 H 6.533009 6.343165 4.959136 4.302033 0.000000 41 H 4.108993 4.797100 4.296791 4.958086 2.482184 42 H 2.485608 7.481130 8.871660 10.715903 8.898230 43 H 3.242774 6.967333 8.596856 10.638593 9.472933 41 42 43 41 H 0.000000 42 H 6.538615 0.000000 43 H 7.079624 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669423688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000013 -0.000001 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1292. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2848 1845. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000476 -0.000000098 -0.000001115 2 9 0.000000308 0.000002101 -0.000000051 3 9 0.000000598 0.000001123 0.000001052 4 8 -0.000000251 0.000000755 -0.000000882 5 1 -0.000000227 0.000001184 -0.000000970 6 7 0.000000413 0.000002265 0.000000142 7 7 -0.000000043 0.000001715 -0.000000585 8 7 0.000000141 0.000001308 -0.000000080 9 7 -0.000000089 -0.000000714 0.000000012 10 7 -0.000000161 -0.000003573 0.000000717 11 6 0.000000101 0.000002210 -0.000000415 12 6 0.000000355 0.000001620 0.000000386 13 6 0.000000090 0.000000608 -0.000000044 14 6 0.000000006 0.000000615 -0.000000239 15 6 0.000000178 0.000000849 0.000000245 16 6 0.000000129 0.000001302 -0.000000108 17 6 0.000000237 0.000001689 0.000000202 18 6 0.000000509 0.000001574 0.000000923 19 6 0.000000677 0.000001470 0.000001159 20 6 0.000000533 0.000001087 0.000000887 21 6 0.000000053 0.000000118 0.000000066 22 6 -0.000000177 -0.000000256 -0.000000330 23 6 -0.000000519 -0.000000702 -0.000001058 24 6 -0.000000314 -0.000001014 -0.000000446 25 6 -0.000000293 -0.000001555 -0.000000206 26 6 -0.000000489 -0.000001854 -0.000000629 27 6 -0.000000480 -0.000002408 -0.000000384 28 6 -0.000000231 -0.000002602 0.000000254 29 6 -0.000000005 -0.000002278 0.000000663 30 6 -0.000000059 -0.000001788 0.000000439 31 6 -0.000000251 -0.000003114 0.000000539 32 1 0.000000046 0.000002695 -0.000000789 33 1 0.000000520 0.000001385 0.000000829 34 1 -0.000000074 0.000001294 -0.000000621 35 1 0.000000688 0.000001627 0.000001147 36 1 0.000000174 -0.000000170 0.000000476 37 1 -0.000000690 -0.000000835 -0.000001472 38 1 -0.000000682 -0.000001689 -0.000001111 39 1 -0.000000632 -0.000002612 -0.000000692 40 1 0.000000153 -0.000002466 0.000001187 41 1 0.000000100 -0.000001536 0.000000761 42 1 0.000000239 0.000000393 0.000000478 43 1 -0.000000104 0.000000280 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 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= -7.23D-11 DEPred=-6.36D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.98602570D-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: 0.68031 0.31969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 0.00000 -0.00000 -0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00000 -0.89811 D6 1.64378 0.00000 -0.00000 0.00001 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00001 -0.00001 -0.00001 -0.82766 D21 -2.98106 -0.00000 0.00001 -0.00001 -0.00001 -2.98107 D22 1.22520 0.00000 0.00001 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 0.00001 -0.00002 -0.00001 2.30568 D24 0.15228 0.00000 0.00001 -0.00002 -0.00001 0.15227 D25 -1.92465 0.00000 0.00001 -0.00002 -0.00001 -1.92466 D26 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00001 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00001 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00000 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00001 -0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00001 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00000 -0.48577 D36 -0.86350 -0.00000 0.00000 -0.00001 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00001 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00001 -0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00001 -0.00001 -0.00001 -2.86869 D48 0.28796 0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27982 0.00000 0.00000 -0.00001 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00001 -0.00001 -0.00001 2.30127 D52 -0.82526 0.00000 0.00000 -0.00001 -0.00001 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00002 0.00001 0.05979 D54 3.06512 -0.00000 -0.00001 0.00001 0.00001 3.06512 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00001 0.00000 0.51898 D57 1.22669 -0.00000 -0.00001 0.00002 0.00001 1.22670 D58 -2.05116 -0.00000 -0.00001 0.00001 0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00001 0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 -0.00000 0.00000 -0.02305 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26980 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00001 -0.00000 2.74809 D74 -0.25174 0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00001 0.00001 -0.00000 -0.11253 D76 3.01609 -0.00000 -0.00001 0.00001 0.00000 3.01609 D77 1.20740 -0.00000 -0.00001 0.00001 -0.00000 1.20739 D78 -1.94717 -0.00000 -0.00001 0.00001 0.00000 -1.94717 D79 -2.72965 -0.00000 -0.00001 0.00001 -0.00000 -2.72965 D80 0.39897 -0.00000 -0.00001 0.00001 0.00000 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13994 -0.00000 -0.00000 -0.00000 -0.00001 -3.13995 D84 -0.00083 0.00000 0.00000 -0.00001 -0.00000 -0.00083 D85 -3.11810 -0.00000 -0.00000 -0.00004 -0.00004 -3.11814 D86 0.02449 -0.00000 -0.00001 -0.00003 -0.00004 0.02445 D87 0.02608 -0.00000 -0.00001 -0.00003 -0.00004 0.02604 D88 -3.11452 -0.00000 -0.00001 -0.00003 -0.00004 -3.11456 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00001 -3.13832 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000025 0.000004 NO Predicted change in Energy=-2.555105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662876 5.297847 7.303299 2 9 0 -1.115655 7.886338 3.839872 3 9 0 3.871859 9.625134 3.880087 4 8 0 3.127807 5.625984 4.908670 5 1 0 3.270940 5.387739 3.971060 6 7 0 5.252020 7.466608 0.949480 7 7 0 4.356816 6.058987 2.460678 8 7 0 4.951654 7.099783 3.082302 9 7 0 2.052684 7.546143 8.478879 10 7 0 -0.381785 9.414913 15.449807 11 6 0 4.559841 6.325032 1.182956 12 6 0 5.477006 7.928130 2.168044 13 6 0 4.940474 7.187614 4.534566 14 6 0 3.542874 6.931899 5.064723 15 6 0 2.414143 8.001711 4.925904 16 6 0 1.062398 7.494036 4.595305 17 6 0 0.109791 8.335882 4.151107 18 6 0 0.327127 9.769124 4.247157 19 6 0 1.611755 10.168309 4.193302 20 6 0 2.643298 9.340760 4.360046 21 6 0 3.073880 7.582663 6.296114 22 6 0 2.299758 6.919812 7.366342 23 6 0 1.022810 5.519427 8.877781 24 6 0 1.327076 6.766040 9.352727 25 6 0 0.954274 7.320380 10.668122 26 6 0 0.241043 6.558349 11.603404 27 6 0 -0.105506 7.092099 12.834204 28 6 0 0.262358 8.406722 13.145970 29 6 0 0.975661 9.178386 12.222420 30 6 0 1.316673 8.633846 10.993375 31 6 0 -0.094543 8.965119 14.422062 32 1 0 4.195749 5.673634 0.401746 33 1 0 5.998556 8.836178 2.433828 34 1 0 0.841147 6.442073 4.726853 35 1 0 -0.509948 10.399775 4.541527 36 1 0 3.695268 8.382469 6.686663 37 1 0 0.469846 4.725178 9.357379 38 1 0 -0.047621 5.538339 11.374924 39 1 0 -0.657242 6.498889 13.554556 40 1 0 1.257480 10.195591 12.470252 41 1 0 1.868513 9.222142 10.270189 42 1 0 5.320265 8.165783 4.818326 43 1 0 5.591575 6.411135 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139634 0.000000 3 F 5.943349 5.282076 0.000000 4 O 2.826295 4.925292 4.195807 0.000000 5 H 3.701050 5.049992 4.280758 0.977937 0.000000 6 N 7.612916 7.005556 3.892626 4.855447 4.168491 7 N 5.593534 5.932059 3.868760 2.773197 1.977613 8 N 5.646224 6.164805 2.860037 2.972225 2.558473 9 N 2.566860 5.628009 5.364745 4.193959 5.144248 10 N 9.353954 11.733102 12.328670 11.738347 12.701266 11 C 6.848804 6.458184 4.317233 4.052202 3.211434 12 C 6.916417 6.801465 2.896102 4.281313 3.817221 13 C 4.688256 6.135757 2.740763 2.421653 2.518815 14 C 3.348991 4.910510 2.960592 1.379148 1.911669 15 C 3.677946 3.694895 2.419540 2.480664 2.911817 16 C 3.537944 2.338481 3.598081 2.802452 3.115097 17 C 4.645216 1.341892 3.986073 4.126241 4.326294 18 C 5.578220 2.406737 3.566595 5.044504 5.285716 19 C 5.778935 3.573664 2.345466 4.841785 5.065188 20 C 5.095989 4.063946 1.349293 3.786198 4.021395 21 C 2.868054 4.865958 3.262767 2.399271 3.203498 22 C 1.743664 5.003519 4.684468 2.898242 3.849465 23 C 1.713995 5.962871 7.067593 4.494020 5.398829 24 C 2.543326 6.132991 6.678333 4.928692 5.885632 25 C 3.989335 7.157507 7.739613 6.384866 7.345249 26 C 4.701210 7.992284 9.068496 7.349977 8.294774 27 C 6.077616 9.085660 10.119877 8.684347 9.636418 28 C 6.764862 9.421952 10.018464 9.154038 10.116560 29 C 6.303063 8.735566 8.842063 8.410841 9.366016 30 C 4.986522 7.592601 7.623024 7.025032 7.979303 31 C 8.198426 10.685934 11.282784 10.584800 11.547622 32 H 7.361256 6.702819 5.274287 4.631969 3.698244 33 H 7.418197 7.313764 2.690159 4.967030 4.657756 34 H 2.936420 2.588766 4.475947 2.434722 2.754403 35 H 6.195015 2.678911 4.498645 6.013081 6.304050 36 H 3.745096 5.612071 3.074455 3.328886 4.064845 37 H 2.443464 6.553597 8.098395 5.259964 6.107172 38 H 4.422869 7.964346 9.393445 7.204406 8.114970 39 H 6.775224 9.823963 11.130208 9.478392 10.416750 40 H 7.130894 9.243802 8.997296 9.030889 9.970242 41 H 4.923903 7.213779 6.708890 6.577542 7.506563 42 H 5.270355 6.515868 2.260061 3.356429 3.554592 43 H 4.715475 6.955893 3.797530 2.586104 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142174 0.000000 10 N 15.677855 14.227932 13.666037 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592504 13 C 3.609396 2.432173 1.454960 4.901579 12.346246 14 C 4.488020 2.864530 2.437794 3.775503 11.376215 15 C 4.914452 3.691273 3.263634 3.600253 10.980295 16 C 5.553893 4.179616 4.191769 4.008183 11.117358 17 C 6.119524 5.106762 5.110178 4.809171 11.360747 18 C 6.358524 5.761512 5.465210 5.081994 11.230645 19 C 5.574325 5.236781 4.669592 5.043446 11.456471 20 C 4.685065 4.160983 3.461663 4.531474 11.495191 21 C 5.774449 4.321815 3.753371 2.410111 9.954338 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194330 7.251617 7.177808 2.308104 7.767832 24 C 9.301105 7.561719 7.250323 1.377926 6.863754 25 C 10.627512 8.973881 8.577434 2.459728 5.388565 26 C 11.808510 10.038844 9.751521 3.744387 4.831427 27 C 13.041856 11.339739 10.985195 4.881884 3.509013 28 C 13.211166 11.681263 11.179221 5.072238 2.595965 29 C 12.177710 10.791408 10.181889 4.223541 3.509220 30 C 10.850310 9.416968 8.840334 2.836812 4.832661 31 C 14.571951 13.089496 12.551244 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167718 33 H 2.153213 3.226270 2.128753 7.333262 14.507219 34 H 5.896949 4.200266 4.475868 4.094447 11.194422 35 H 7.396388 6.845274 6.545867 5.496639 10.953399 36 H 6.014778 4.867768 4.026811 2.570906 9.720133 37 H 10.053726 8.028205 8.068578 3.351863 7.735410 38 H 11.853029 9.956602 9.808080 4.102394 5.634195 39 H 13.955064 12.182300 11.894910 5.848328 3.488703 40 H 12.495275 11.265387 10.552940 4.856231 3.489183 41 H 10.070037 8.785538 8.104066 2.460017 5.650614 42 H 3.932109 3.305349 2.070268 4.945774 12.128565 43 H 4.146496 2.796506 2.086466 5.128388 12.452103 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628708 4.122177 2.682955 1.561347 0.000000 16 C 5.024222 5.056560 3.890637 2.586332 1.481298 17 C 5.714577 5.736357 4.980066 3.819937 2.453980 18 C 6.258352 5.850917 5.294315 4.365695 2.817815 19 C 5.702997 4.905123 4.481225 3.868197 2.423774 20 C 4.781386 3.851012 3.153333 2.666161 1.471652 21 C 5.471207 4.789084 2.596785 1.469617 1.577444 22 C 6.610295 6.175266 3.881244 2.615900 2.671951 23 C 8.507052 8.406087 6.082307 4.783850 4.869792 24 C 8.797183 8.378070 6.037305 4.829519 4.722855 25 C 10.196039 9.647580 7.316278 6.184646 5.963933 26 C 11.282384 10.877390 8.511703 7.334574 7.169006 27 C 12.573998 12.067740 9.713651 8.584938 8.349684 28 C 12.880819 12.162913 9.875590 8.845532 8.506685 29 C 11.952312 11.086737 8.876149 7.929055 7.529471 30 C 10.587402 9.782273 7.545842 6.557553 6.198244 31 C 14.279611 13.501054 11.237148 10.243270 9.869076 32 H 1.080357 3.137543 4.463961 4.873688 5.390925 33 H 3.152845 1.080373 2.872351 4.071641 4.444637 34 H 5.138248 5.499732 4.171005 2.766480 2.224052 35 H 7.320266 6.898266 6.326542 5.359596 3.801153 36 H 5.938967 4.878415 2.758576 2.181299 2.210550 37 H 9.279482 9.328295 7.022082 5.721889 5.844137 38 H 11.212663 10.999966 8.625062 7.392720 7.329280 39 H 13.427758 13.012471 10.638092 9.481864 9.281461 40 H 12.381029 11.361394 9.251351 8.409314 7.941546 41 H 9.910313 8.963283 6.817157 5.928370 5.508951 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166359 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735534 4.064910 3.639395 2.650409 22 C 3.088598 4.139920 4.662528 4.592849 3.875154 23 C 4.715958 5.577407 6.323495 6.625958 6.135023 24 C 4.820073 5.568037 6.007101 6.186773 5.769618 25 C 6.076262 6.649502 6.900613 7.103963 6.835683 26 C 7.117836 7.662478 8.026883 8.355853 8.122737 27 C 8.330967 8.774366 9.005054 9.331519 9.188239 28 C 8.636372 8.996435 9.002733 9.223575 9.150615 29 C 7.811367 8.161228 8.023366 8.114882 8.038924 30 C 6.503778 6.954277 6.912273 6.977296 6.801523 31 C 10.003387 10.292240 10.215328 10.439668 10.434608 32 H 5.542354 6.151449 6.821031 6.423007 5.614807 33 H 5.553286 6.154421 6.026911 4.910635 3.901624 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391680 4.383877 3.707709 2.727289 37 H 5.540311 6.346029 7.181653 7.589423 7.141487 38 H 7.142838 7.748197 8.297291 8.704359 8.420686 39 H 9.176909 9.611853 9.914187 10.307574 10.173928 40 H 8.327739 8.601388 8.286539 8.284574 8.272041 41 H 5.986692 6.428198 6.241152 6.155463 5.961892 42 H 4.316297 5.255773 5.275260 4.260729 2.959179 43 H 4.669946 5.863860 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296551 7.324844 9.051768 9.462700 10.891162 33 H 5.004227 6.456257 8.791099 8.601126 9.774764 34 H 2.957807 3.053307 4.256112 4.662595 6.006905 35 H 4.884518 5.290006 6.705986 6.302883 7.011546 36 H 1.085515 2.132786 4.487766 3.915236 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945983 6.153614 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143464 6.476921 6.202067 7.348244 43 H 3.088171 4.117979 6.093899 6.143294 7.421962 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912160 13.231736 13.614572 12.742864 11.368137 33 H 11.064293 12.184793 12.158881 11.007412 9.758422 34 H 6.903666 8.188273 8.664662 7.980541 6.655771 35 H 8.074072 8.937157 8.865955 7.918014 6.934075 36 H 6.279603 7.341879 7.314923 6.218871 4.926324 37 H 2.908177 4.245192 5.286798 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626680 9.738895 9.746288 8.644163 7.374216 43 H 8.543087 9.755005 9.981933 9.051261 7.732929 31 32 33 34 35 31 C 0.000000 32 H 15.026967 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061727 5.527242 6.130951 0.000000 35 H 9.992785 7.849699 7.017682 4.186073 0.000000 36 H 8.633570 6.862103 4.857736 3.968879 5.133710 37 H 6.629227 9.746040 9.767421 4.952512 7.506896 38 H 4.585855 11.765846 11.286062 6.767828 8.398965 39 H 2.674226 14.043824 13.169403 8.954147 9.822082 40 H 2.674246 13.218561 11.182827 8.615246 8.125895 41 H 4.599750 10.742165 8.866498 6.285924 6.313594 42 H 11.053996 5.194374 2.568139 4.800213 6.249698 43 H 11.343265 4.809709 3.514599 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639132 2.235954 0.000000 39 H 8.346267 4.693897 2.458676 0.000000 40 H 6.533002 6.343167 4.959136 4.302033 0.000000 41 H 4.108983 4.797101 4.296791 4.958086 2.482184 42 H 2.485609 7.481132 8.871676 10.715916 8.898219 43 H 3.242771 6.967333 8.596880 10.638611 9.472911 41 42 43 41 H 0.000000 42 H 6.538601 0.000000 43 H 7.079597 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3669972774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000026 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 912 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000435 -0.000000129 -0.000001165 2 9 0.000000220 0.000002037 -0.000000106 3 9 0.000000496 0.000001099 0.000001103 4 8 -0.000000177 0.000000705 -0.000001013 5 1 -0.000000247 0.000001184 -0.000000872 6 7 0.000000415 0.000002282 0.000000036 7 7 -0.000000007 0.000001709 -0.000000581 8 7 0.000000091 0.000001294 -0.000000089 9 7 -0.000000112 -0.000000734 -0.000000048 10 7 -0.000000195 -0.000003542 0.000000719 11 6 0.000000112 0.000002261 -0.000000366 12 6 0.000000373 0.000001545 0.000000401 13 6 0.000000064 0.000000607 0.000000002 14 6 -0.000000098 0.000000555 -0.000000198 15 6 0.000000244 0.000000984 0.000000212 16 6 0.000000133 0.000001326 -0.000000090 17 6 0.000000306 0.000001679 0.000000280 18 6 0.000000623 0.000001606 0.000000896 19 6 0.000000743 0.000001361 0.000001130 20 6 0.000000470 0.000001189 0.000000847 21 6 0.000000109 0.000000122 0.000000070 22 6 -0.000000210 -0.000000240 -0.000000309 23 6 -0.000000483 -0.000000702 -0.000001028 24 6 -0.000000344 -0.000000980 -0.000000446 25 6 -0.000000290 -0.000001496 -0.000000153 26 6 -0.000000479 -0.000001894 -0.000000699 27 6 -0.000000467 -0.000002235 -0.000000249 28 6 -0.000000245 -0.000002683 0.000000232 29 6 -0.000000059 -0.000002261 0.000000740 30 6 -0.000000067 -0.000001856 0.000000410 31 6 -0.000000203 -0.000003182 0.000000488 32 1 0.000000037 0.000002725 -0.000000779 33 1 0.000000503 0.000001391 0.000000840 34 1 -0.000000081 0.000001296 -0.000000637 35 1 0.000000671 0.000001634 0.000001182 36 1 0.000000161 -0.000000184 0.000000484 37 1 -0.000000714 -0.000000832 -0.000001461 38 1 -0.000000640 -0.000001698 -0.000001111 39 1 -0.000000602 -0.000002612 -0.000000699 40 1 0.000000134 -0.000002483 0.000001173 41 1 0.000000100 -0.000001528 0.000000731 42 1 0.000000244 0.000000404 0.000000474 43 1 -0.000000094 0.000000276 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 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= 2.96D-11 DEPred=-2.56D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.51339196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47816 0.52184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 0.00000 0.00000 0.00001 0.00002 -0.82764 D21 -2.98107 0.00000 0.00000 0.00001 0.00002 -2.98105 D22 1.22519 0.00000 0.00000 0.00001 0.00002 1.22520 D23 2.30568 0.00000 0.00000 0.00002 0.00002 2.30571 D24 0.15227 0.00000 0.00000 0.00002 0.00002 0.15229 D25 -1.92466 0.00000 0.00000 0.00002 0.00002 -1.92464 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13970 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29080 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00001 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00001 0.00002 -2.86867 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00001 0.00002 2.30129 D52 -0.82526 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05979 -0.00000 -0.00001 -0.00002 -0.00002 0.05976 D54 3.06512 -0.00000 -0.00000 -0.00002 -0.00002 3.06510 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 -0.00000 -0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 -0.00001 -0.00002 -0.00002 1.22668 D58 -2.05115 -0.00000 -0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20718 0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26980 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11253 0.00000 0.00000 -0.00002 -0.00002 -0.11255 D76 3.01609 -0.00000 -0.00000 -0.00002 -0.00002 3.01607 D77 1.20739 0.00000 0.00000 -0.00002 -0.00002 1.20738 D78 -1.94717 -0.00000 -0.00000 -0.00002 -0.00002 -1.94719 D79 -2.72965 0.00000 0.00000 -0.00002 -0.00002 -2.72967 D80 0.39897 -0.00000 -0.00000 -0.00002 -0.00002 0.39895 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00083 D85 -3.11814 0.00000 0.00002 0.00001 0.00003 -3.11811 D86 0.02445 0.00000 0.00002 0.00000 0.00002 0.02448 D87 0.02604 0.00000 0.00002 0.00000 0.00002 0.02606 D88 -3.11456 0.00000 0.00002 -0.00000 0.00002 -3.11454 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13902 D90 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D91 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 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 0.000036 0.000004 NO Predicted change in Energy=-8.493898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662825 5.297866 7.303288 2 9 0 -1.115646 7.886313 3.839789 3 9 0 3.871863 9.625134 3.880103 4 8 0 3.127796 5.625986 4.908677 5 1 0 3.270931 5.387742 3.971067 6 7 0 5.252061 7.466610 0.949504 7 7 0 4.356807 6.059005 2.460688 8 7 0 4.951658 7.099788 3.082322 9 7 0 2.052662 7.546151 8.478879 10 7 0 -0.381710 9.414888 15.449850 11 6 0 4.559856 6.325049 1.182969 12 6 0 5.477040 7.928125 2.168073 13 6 0 4.940465 7.187615 4.534586 14 6 0 3.542860 6.931902 5.064730 15 6 0 2.414128 8.001713 4.925894 16 6 0 1.062391 7.494031 4.595277 17 6 0 0.109791 8.335867 4.151045 18 6 0 0.327120 9.769110 4.247078 19 6 0 1.611749 10.168302 4.193247 20 6 0 2.643290 9.340758 4.360029 21 6 0 3.073852 7.582671 6.296112 22 6 0 2.299725 6.919824 7.366338 23 6 0 1.022768 5.519443 8.877775 24 6 0 1.327050 6.766050 9.352727 25 6 0 0.954266 7.320384 10.668130 26 6 0 0.241061 6.558344 11.603422 27 6 0 -0.105468 7.092086 12.834231 28 6 0 0.262391 8.406711 13.145995 29 6 0 0.975669 9.178385 12.222434 30 6 0 1.316661 8.633851 10.993380 31 6 0 -0.094488 8.965100 14.422097 32 1 0 4.195760 5.673661 0.401753 33 1 0 5.998605 8.836162 2.433866 34 1 0 0.841140 6.442070 4.726834 35 1 0 -0.509964 10.399763 4.541419 36 1 0 3.695236 8.382480 6.686663 37 1 0 0.469797 4.725198 9.357370 38 1 0 -0.047597 5.538331 11.374946 39 1 0 -0.657185 6.498869 13.554593 40 1 0 1.257485 10.195591 12.470264 41 1 0 1.868482 9.222155 10.270185 42 1 0 5.320256 8.165783 4.818352 43 1 0 5.591560 6.411133 4.945015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943341 5.282080 0.000000 4 O 2.826299 4.925282 4.195806 0.000000 5 H 3.701051 5.049965 4.280757 0.977937 0.000000 6 N 7.612926 7.005540 3.892631 4.855456 4.168502 7 N 5.593536 5.932008 3.868744 2.773198 1.977616 8 N 5.646229 6.164784 2.860031 2.972228 2.558479 9 N 2.566861 5.628059 5.364738 4.193959 5.144247 10 N 9.353954 11.733231 12.328671 11.738345 12.701266 11 C 6.848810 6.458139 4.317224 4.052207 3.211442 12 C 6.916425 6.801463 2.896114 4.281321 3.817231 13 C 4.688260 6.135748 2.740758 2.421652 2.518817 14 C 3.348992 4.910505 2.960588 1.379148 1.911668 15 C 3.677941 3.694895 2.419539 2.480665 2.911813 16 C 3.537936 2.338481 3.598084 2.802448 3.115083 17 C 4.645212 1.341892 3.986076 4.126235 4.326272 18 C 5.578222 2.406737 3.566596 5.044500 5.285697 19 C 5.778937 3.573665 2.345466 4.841785 5.065175 20 C 5.095985 4.063946 1.349293 3.786198 4.021387 21 C 2.868054 4.865965 3.262757 2.399272 3.203497 22 C 1.743664 5.003539 4.684459 2.898244 3.849465 23 C 1.713995 5.962901 7.067586 4.494022 5.398830 24 C 2.543326 6.133045 6.678327 4.928693 5.885632 25 C 3.989335 7.157587 7.739609 6.384866 7.345249 26 C 4.701210 7.992381 9.068495 7.349976 8.294774 27 C 6.077617 9.085772 10.119877 8.684346 9.636418 28 C 6.764862 9.422063 10.018463 9.154036 10.116560 29 C 6.303063 8.735661 8.842060 8.410840 9.366016 30 C 4.986522 7.592680 7.623018 7.025032 7.979303 31 C 8.198426 10.686055 11.282785 10.584798 11.547621 32 H 7.361261 6.702757 5.274274 4.631974 3.698251 33 H 7.418207 7.313781 2.690187 4.967038 4.657767 34 H 2.936407 2.588764 4.475951 2.434719 2.754392 35 H 6.195021 2.678911 4.498645 6.013080 6.304032 36 H 3.745098 5.612082 3.074438 3.328886 4.064844 37 H 2.443465 6.553624 8.098388 5.259967 6.107175 38 H 4.422869 7.964442 9.393445 7.204404 8.114970 39 H 6.775225 9.824083 11.130210 9.478390 10.416750 40 H 7.130894 9.243896 8.997292 9.030889 9.970242 41 H 4.923903 7.213840 6.708881 6.577543 7.506562 42 H 5.270356 6.515867 2.260058 3.356428 3.554594 43 H 4.715482 6.955882 3.797525 2.586099 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613570 6.142169 0.000000 10 N 15.677856 14.227924 13.666025 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411361 12 C 1.322316 2.198671 1.340903 7.190170 14.592499 13 C 3.609396 2.432173 1.454960 4.901572 12.346225 14 C 4.488024 2.864523 2.437793 3.775501 11.376211 15 C 4.914456 3.691254 3.263631 3.600263 10.980319 16 C 5.553894 4.179587 4.191761 4.008207 11.117413 17 C 6.119511 5.106716 5.110160 4.809215 11.360847 18 C 6.358502 5.761462 5.465189 5.082045 11.230761 19 C 5.574305 5.236738 4.669574 5.043483 11.456553 20 C 4.685061 4.160954 3.461653 4.531488 11.495227 21 C 5.774451 4.321807 3.753369 2.410111 9.954337 22 C 7.084562 5.388692 5.041619 1.300413 8.874604 23 C 9.194338 7.251617 7.177809 2.308104 7.767832 24 C 9.301110 7.561715 7.250320 1.377926 6.863754 25 C 10.627516 8.973876 8.577428 2.459728 5.388565 26 C 11.808516 10.038840 9.751515 3.744387 4.831428 27 C 13.041861 11.339734 10.985186 4.881884 3.509014 28 C 13.211169 11.681256 11.179212 5.072238 2.595965 29 C 12.177711 10.791400 10.181881 4.223541 3.509220 30 C 10.850311 9.416961 8.840327 2.836812 4.832661 31 C 14.571953 13.089489 12.551233 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563822 16.167722 33 H 2.153213 3.226270 2.128752 7.333265 14.507211 34 H 5.896959 4.200247 4.475865 4.094463 11.194466 35 H 7.396362 6.845223 6.545847 5.496703 10.953551 36 H 6.014775 4.867759 4.026806 2.570901 9.720123 37 H 10.053736 8.028208 8.068580 3.351863 7.735410 38 H 11.853036 9.956600 9.808074 4.102393 5.634196 39 H 13.955070 12.182296 11.894901 5.848328 3.488703 40 H 12.495274 11.265378 10.552931 4.856232 3.489182 41 H 10.070036 8.785529 8.104060 2.460018 5.650614 42 H 3.932109 3.305348 2.070268 4.945763 12.128537 43 H 4.146492 2.796513 2.086467 5.128378 12.452070 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622725 1.516490 0.000000 15 C 4.628697 4.122187 2.682957 1.561348 0.000000 16 C 5.024203 5.056568 3.890634 2.586330 1.481297 17 C 5.714537 5.736357 4.980059 3.819934 2.453980 18 C 6.258304 5.850911 5.294311 4.365694 2.817816 19 C 5.702955 4.905120 4.481223 3.868198 2.423776 20 C 4.781363 3.851018 3.153332 2.666161 1.471652 21 C 5.471202 4.789088 2.596784 1.469616 1.577444 22 C 6.610295 6.175271 3.881242 2.615900 2.671954 23 C 8.507057 8.406093 6.082305 4.783850 4.869795 24 C 8.797184 8.378072 6.037298 4.829518 4.722864 25 C 10.196040 9.647580 7.316267 6.184644 5.963947 26 C 11.282387 10.877390 8.511688 7.334571 7.169025 27 C 12.574001 12.067738 9.713634 8.584935 8.349705 28 C 12.880819 12.162910 9.875572 8.845529 8.506706 29 C 11.952309 11.086734 8.876135 7.929053 7.529489 30 C 10.587400 9.782272 7.545831 6.557552 6.198259 31 C 14.279611 13.501050 11.237129 10.243267 9.869100 32 H 1.080357 3.137542 4.463961 4.873684 5.390909 33 H 3.152845 1.080373 2.872349 4.071650 4.444658 34 H 5.138241 5.499745 4.171002 2.766478 2.224051 35 H 7.320215 6.898260 6.326541 5.359599 3.801155 36 H 5.938959 4.878414 2.758575 2.181298 2.210549 37 H 9.279490 9.328303 7.022081 5.721890 5.844139 38 H 11.212668 10.999966 8.625046 7.392716 7.329298 39 H 13.427762 13.012469 10.638072 9.481860 9.281484 40 H 12.381024 11.361390 9.251337 8.409313 7.941563 41 H 9.910308 8.963282 6.817150 5.928369 5.508961 42 H 4.145180 2.665529 1.087004 2.177682 2.912742 43 H 3.901898 3.166352 1.093298 2.117239 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635654 3.735542 4.064922 3.639406 2.650410 22 C 3.088606 4.139938 4.662551 4.592867 3.875158 23 C 4.715969 5.577431 6.323524 6.625978 6.135028 24 C 4.820097 5.568082 6.007153 6.186809 5.769631 25 C 6.076297 6.649566 6.900686 7.104015 6.835704 26 C 7.117879 7.662555 8.026969 8.355913 8.122763 27 C 8.331016 8.774454 9.005153 9.331589 9.188270 28 C 8.636421 8.996523 9.002835 9.223647 9.150646 29 C 7.811408 8.161305 8.023457 8.114948 8.038951 30 C 6.503812 6.954342 6.912350 6.977351 6.801544 31 C 10.003440 10.292335 10.215439 10.439746 10.434642 32 H 5.542327 6.151396 6.820968 6.422954 5.614776 33 H 5.553307 6.154439 6.026929 4.910654 3.901648 34 H 1.082997 2.110183 3.400527 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391690 4.383894 3.707722 2.727291 37 H 5.540320 6.346050 7.181678 7.589440 7.141490 38 H 7.142881 7.748272 8.297373 8.704416 8.420711 39 H 9.176963 9.611947 9.914291 10.307648 10.173961 40 H 8.327779 8.601463 8.286630 8.284640 8.272068 41 H 5.986717 6.428248 6.241216 6.155509 5.961907 42 H 4.316298 5.255775 5.275265 4.260736 2.959185 43 H 4.669942 5.863853 6.283108 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724579 3.019857 2.507617 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957501 3.765375 2.422496 30 C 5.124160 4.130343 3.776466 2.486068 1.400826 31 C 8.830691 7.726522 6.622712 5.705708 4.230514 32 H 6.296544 7.324842 9.051774 9.462703 10.891164 33 H 5.004235 6.456264 8.791106 8.601129 9.774765 34 H 2.957805 3.053309 4.256118 4.662613 6.006931 35 H 4.884536 5.290037 6.706025 6.302950 7.011642 36 H 1.085515 2.132785 4.487765 3.915232 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302168 4.846378 2.716966 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945983 6.153615 5.901477 4.635259 3.406823 41 H 4.464759 3.730821 4.045258 2.677187 2.147297 42 H 2.751386 4.143459 6.476915 6.202056 7.348228 43 H 3.088174 4.117979 6.093896 6.143284 7.421945 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912166 13.231742 13.614575 12.742863 11.368135 33 H 11.064291 12.184790 12.158877 11.007409 9.758422 34 H 6.903701 8.188314 8.664700 7.980572 6.655796 35 H 8.074183 8.937285 8.866088 7.918135 6.934176 36 H 6.279595 7.341870 7.314914 6.218864 4.926318 37 H 2.908177 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132374 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626660 9.738872 9.746265 8.644144 7.374200 43 H 8.543062 9.754977 9.981906 9.051241 7.732914 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061769 5.527228 6.130972 0.000000 35 H 9.992931 7.849632 7.017699 4.186072 0.000000 36 H 8.633561 6.862093 4.857738 3.968877 5.133733 37 H 6.629226 9.746048 9.767428 4.952515 7.506930 38 H 4.585855 11.765855 11.286060 6.767865 8.399071 39 H 2.674226 14.043833 13.169398 8.954191 9.822217 40 H 2.674246 13.218557 11.182824 8.615275 8.126016 41 H 4.599750 10.742159 8.866499 6.285940 6.313678 42 H 11.053971 5.194373 2.568139 4.800213 6.249706 43 H 11.343235 4.809714 3.514586 4.755528 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639124 2.235955 0.000000 39 H 8.346258 4.693898 2.458677 0.000000 40 H 6.532996 6.343166 4.959136 4.302032 0.000000 41 H 4.108979 4.797100 4.296791 4.958086 2.482185 42 H 2.485606 7.481127 8.871655 10.715890 8.898201 43 H 3.242775 6.967332 8.596853 10.638578 9.472893 41 42 43 41 H 0.000000 42 H 6.538589 0.000000 43 H 7.079590 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276398 0.0637324 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3659780298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000032 0.000019 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2214 2126. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3310 2632. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000481 -0.000000130 -0.000001009 2 9 0.000000440 0.000002162 0.000000067 3 9 0.000000599 0.000001075 0.000001024 4 8 -0.000000376 0.000000862 -0.000000688 5 1 -0.000000213 0.000001149 -0.000001124 6 7 0.000000133 0.000002232 -0.000000013 7 7 0.000000288 0.000001842 -0.000000553 8 7 0.000000079 0.000001041 -0.000000020 9 7 -0.000000206 -0.000000629 0.000000077 10 7 -0.000000292 -0.000003558 0.000000693 11 6 0.000000066 0.000002158 -0.000000446 12 6 0.000000329 0.000001713 0.000000617 13 6 0.000000087 0.000000577 -0.000000123 14 6 0.000000205 0.000000743 -0.000000309 15 6 0.000000369 0.000000699 0.000000281 16 6 0.000000022 0.000001287 -0.000000275 17 6 0.000000104 0.000001980 0.000000074 18 6 0.000000628 0.000001538 0.000001012 19 6 0.000000377 0.000001303 0.000001364 20 6 0.000000595 0.000001233 0.000000753 21 6 0.000000014 0.000000126 -0.000000023 22 6 -0.000000094 -0.000000277 -0.000000318 23 6 -0.000000528 -0.000000701 -0.000001066 24 6 -0.000000263 -0.000001118 -0.000000508 25 6 -0.000000248 -0.000001630 -0.000000279 26 6 -0.000000540 -0.000001843 -0.000000431 27 6 -0.000000465 -0.000002429 -0.000000532 28 6 -0.000000270 -0.000002420 0.000000402 29 6 -0.000000082 -0.000002410 0.000000716 30 6 -0.000000013 -0.000001632 0.000000525 31 6 -0.000000075 -0.000003195 0.000000310 32 1 0.000000059 0.000002676 -0.000000817 33 1 0.000000546 0.000001500 0.000000809 34 1 -0.000000093 0.000001143 -0.000000610 35 1 0.000000769 0.000001574 0.000001179 36 1 0.000000169 -0.000000174 0.000000481 37 1 -0.000000648 -0.000000832 -0.000001493 38 1 -0.000000708 -0.000001696 -0.000001115 39 1 -0.000000672 -0.000002613 -0.000000724 40 1 0.000000158 -0.000002460 0.000001163 41 1 0.000000126 -0.000001558 0.000000789 42 1 0.000000238 0.000000371 0.000000473 43 1 -0.000000135 0.000000321 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000117 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= 3.64D-12 DEPred=-8.49D-12 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.58756729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20278 0.79722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D5 -0.89812 0.00000 0.00001 0.00000 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 0.00001 0.00001 1.64379 D7 2.86325 -0.00000 0.00001 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D20 -0.82764 -0.00000 -0.00001 -0.00001 -0.00002 -0.82766 D21 -2.98105 -0.00000 -0.00001 -0.00001 -0.00002 -2.98107 D22 1.22520 -0.00000 -0.00001 -0.00001 -0.00002 1.22519 D23 2.30571 -0.00000 -0.00002 -0.00001 -0.00003 2.30568 D24 0.15229 -0.00000 -0.00002 -0.00001 -0.00003 0.15226 D25 -1.92464 -0.00000 -0.00002 -0.00001 -0.00003 -1.92466 D26 -0.00643 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 -0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00001 -0.00000 -0.00001 -1.29081 D32 -2.59489 0.00000 -0.00001 -0.00000 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00001 -0.00000 -0.00001 -2.96570 D34 0.81833 -0.00000 -0.00001 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00001 -0.00000 -0.00001 -0.48578 D36 -0.86349 -0.00000 -0.00001 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 -0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00001 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00001 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00001 -0.00002 -2.86869 D48 0.28797 -0.00000 -0.00001 -0.00001 -0.00002 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30129 -0.00000 -0.00001 -0.00001 -0.00002 2.30127 D52 -0.82525 -0.00000 -0.00001 -0.00001 -0.00002 -0.82527 D53 0.05976 0.00000 0.00002 0.00001 0.00003 0.05979 D54 3.06510 0.00000 0.00002 0.00001 0.00002 3.06513 D55 -2.48637 -0.00000 0.00001 0.00001 0.00002 -2.48635 D56 0.51897 0.00000 0.00001 0.00000 0.00001 0.51899 D57 1.22668 0.00000 0.00002 0.00001 0.00003 1.22671 D58 -2.05117 0.00000 0.00002 0.00001 0.00003 -2.05114 D59 -0.20718 -0.00000 0.00000 0.00000 0.00001 -0.20717 D60 -2.55908 0.00000 0.00001 0.00000 0.00001 -2.55907 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00001 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00001 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00001 -0.00000 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11255 0.00000 0.00002 0.00002 0.00004 -0.11251 D76 3.01607 0.00000 0.00002 0.00002 0.00004 3.01611 D77 1.20738 0.00000 0.00001 0.00002 0.00004 1.20741 D78 -1.94719 0.00000 0.00002 0.00002 0.00004 -1.94715 D79 -2.72967 -0.00000 0.00001 0.00002 0.00003 -2.72963 D80 0.39895 0.00000 0.00002 0.00002 0.00004 0.39899 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00001 -0.00001 -0.00001 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00001 -0.00000 -0.00001 -0.00083 D85 -3.11811 -0.00000 -0.00002 0.00002 -0.00000 -3.11811 D86 0.02448 -0.00000 -0.00002 0.00002 0.00000 0.02448 D87 0.02606 -0.00000 -0.00002 0.00002 0.00000 0.02606 D88 -3.11454 0.00000 -0.00001 0.00002 0.00001 -3.11453 D89 -3.13902 0.00000 0.00000 0.00000 0.00001 -3.13902 D90 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D91 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00001 3.13945 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.020101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662902 5.297834 7.303305 2 9 0 -1.115655 7.886372 3.839919 3 9 0 3.871872 9.625129 3.880086 4 8 0 3.127804 5.625980 4.908662 5 1 0 3.270931 5.387738 3.971050 6 7 0 5.252000 7.466606 0.949467 7 7 0 4.356804 6.058982 2.460666 8 7 0 4.951649 7.099774 3.082290 9 7 0 2.052696 7.546136 8.478878 10 7 0 -0.381836 9.414930 15.449778 11 6 0 4.559821 6.325031 1.182943 12 6 0 5.476996 7.928123 2.168031 13 6 0 4.940478 7.187600 4.534554 14 6 0 3.542880 6.931892 5.064719 15 6 0 2.414155 8.001712 4.925914 16 6 0 1.062403 7.494049 4.595324 17 6 0 0.109798 8.335904 4.151144 18 6 0 0.327145 9.769145 4.247202 19 6 0 1.611776 10.168320 4.193334 20 6 0 2.643315 9.340762 4.360061 21 6 0 3.073899 7.582652 6.296117 22 6 0 2.299776 6.919802 7.366345 23 6 0 1.022831 5.519415 8.877786 24 6 0 1.327089 6.766031 9.352728 25 6 0 0.954277 7.320376 10.668118 26 6 0 0.241070 6.558336 11.603411 27 6 0 -0.105492 7.092091 12.834204 28 6 0 0.262335 8.406728 13.145954 29 6 0 0.975614 9.178402 12.222394 30 6 0 1.316640 8.633856 10.993354 31 6 0 -0.094582 8.965132 14.422039 32 1 0 4.195721 5.673637 0.401734 33 1 0 5.998550 8.836169 2.433814 34 1 0 0.841147 6.442087 4.726867 35 1 0 -0.509921 10.399800 4.541588 36 1 0 3.695295 8.382452 6.686667 37 1 0 0.469868 4.725166 9.357384 38 1 0 -0.047563 5.538314 11.374945 39 1 0 -0.657210 6.498874 13.554565 40 1 0 1.257404 10.195618 12.470212 41 1 0 1.868462 9.222160 10.270160 42 1 0 5.320277 8.165767 4.818315 43 1 0 5.591577 6.411116 4.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139646 0.000000 3 F 5.943354 5.282074 0.000000 4 O 2.826293 4.925295 4.195807 0.000000 5 H 3.701049 5.050001 4.280757 0.977937 0.000000 6 N 7.612914 7.005566 3.892622 4.855445 4.168488 7 N 5.593533 5.932074 3.868762 2.773196 1.977612 8 N 5.646221 6.164813 2.860037 2.972224 2.558471 9 N 2.566861 5.627980 5.364747 4.193960 5.144249 10 N 9.353954 11.733022 12.328665 11.738349 12.701267 11 C 6.848803 6.458199 4.317232 4.052200 3.211432 12 C 6.916414 6.801471 2.896098 4.281312 3.817218 13 C 4.688252 6.135760 2.740765 2.421653 2.518814 14 C 3.348990 4.910511 2.960594 1.379148 1.911669 15 C 3.677952 3.694895 2.419540 2.480665 2.911819 16 C 3.537954 2.338481 3.598080 2.802453 3.115102 17 C 4.645226 1.341892 3.986072 4.126244 4.326302 18 C 5.578229 2.406737 3.566595 5.044505 5.285722 19 C 5.778942 3.573663 2.345466 4.841786 5.065192 20 C 5.095995 4.063946 1.349293 3.786199 4.021397 21 C 2.868054 4.865955 3.262772 2.399271 3.203499 22 C 1.743664 5.003509 4.684472 2.898242 3.849466 23 C 1.713995 5.962861 7.067597 4.494019 5.398828 24 C 2.543326 6.132962 6.678336 4.928693 5.885633 25 C 3.989335 7.157462 7.739614 6.384867 7.345250 26 C 4.701210 7.992258 9.068499 7.349978 8.294774 27 C 6.077616 9.085619 10.119878 8.684348 9.636418 28 C 6.764862 9.421884 10.018461 9.154040 10.116561 29 C 6.303063 8.735481 8.842057 8.410844 9.366018 30 C 4.986522 7.592524 7.623019 7.025035 7.979304 31 C 8.198426 10.685858 11.282780 10.584802 11.547623 32 H 7.361256 6.702838 5.274286 4.631967 3.698242 33 H 7.418194 7.313765 2.690153 4.967028 4.657754 34 H 2.936431 2.588767 4.475945 2.434724 2.754408 35 H 6.195022 2.678912 4.498645 6.013081 6.304056 36 H 3.745094 5.612068 3.074463 3.328886 4.064846 37 H 2.443464 6.553589 8.098398 5.259963 6.107172 38 H 4.422869 7.964346 9.393452 7.204405 8.114970 39 H 6.775225 9.823934 11.130211 9.478392 10.416750 40 H 7.130894 9.243700 8.997287 9.030893 9.970243 41 H 4.923903 7.213687 6.708881 6.577547 7.506564 42 H 5.270352 6.515868 2.260064 3.356429 3.554591 43 H 4.715467 6.955896 3.797531 2.586105 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613579 6.142176 0.000000 10 N 15.677854 14.227935 13.666044 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810726 15.411360 12 C 1.322316 2.198671 1.340903 7.190170 14.592509 13 C 3.609396 2.432173 1.454960 4.901584 12.346260 14 C 4.488019 2.864531 2.437794 3.775504 11.376218 15 C 4.914452 3.691278 3.263635 3.600245 10.980277 16 C 5.553895 4.179624 4.191772 4.008165 11.117319 17 C 6.119532 5.106775 5.110185 4.809145 11.360684 18 C 6.358533 5.761525 5.465216 5.081966 11.230576 19 C 5.574331 5.236791 4.669597 5.043427 11.456423 20 C 4.685067 4.160989 3.461666 4.531465 11.495167 21 C 5.774449 4.321817 3.753372 2.410111 9.954339 22 C 7.084557 5.388697 5.041621 1.300413 8.874605 23 C 9.194328 7.251616 7.177807 2.308104 7.767832 24 C 9.301104 7.561720 7.250325 1.377926 6.863754 25 C 10.627511 8.973883 8.577437 2.459728 5.388565 26 C 11.808509 10.038844 9.751523 3.744387 4.831427 27 C 13.041855 11.339740 10.985197 4.881884 3.509013 28 C 13.211165 11.681265 11.179227 5.072238 2.595965 29 C 12.177709 10.791411 10.181897 4.223542 3.509220 30 C 10.850309 9.416971 8.840341 2.836812 4.832661 31 C 14.571950 13.089499 12.551251 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167713 33 H 2.153213 3.226270 2.128753 7.333263 14.507226 34 H 5.896950 4.200271 4.475870 4.094431 11.194387 35 H 7.396398 6.845287 6.545874 5.496605 10.953310 36 H 6.014779 4.867771 4.026812 2.570910 9.720140 37 H 10.053723 8.028204 8.068576 3.351863 7.735409 38 H 11.853028 9.956601 9.808078 4.102394 5.634195 39 H 13.955063 12.182300 11.894912 5.848328 3.488703 40 H 12.495274 11.265392 10.552951 4.856232 3.489183 41 H 10.070037 8.785542 8.104076 2.460018 5.650614 42 H 3.932108 3.305349 2.070268 4.945781 12.128582 43 H 4.146496 2.796505 2.086466 5.128396 12.452129 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537057 0.000000 14 C 4.058402 3.622718 1.516490 0.000000 15 C 4.628711 4.122175 2.682955 1.561346 0.000000 16 C 5.024229 5.056560 3.890638 2.586333 1.481298 17 C 5.714589 5.736362 4.980068 3.819938 2.453980 18 C 6.258365 5.850921 5.294316 4.365695 2.817815 19 C 5.703007 4.905126 4.481225 3.868196 2.423773 20 C 4.781391 3.851012 3.153333 2.666162 1.471652 21 C 5.471208 4.789084 2.596784 1.469617 1.577444 22 C 6.610295 6.175265 3.881245 2.615900 2.671950 23 C 8.507051 8.406085 6.082307 4.783849 4.869792 24 C 8.797182 8.378070 6.037309 4.829520 4.722849 25 C 10.196038 9.647581 7.316286 6.184647 5.963922 26 C 11.282383 10.877390 8.511706 7.334574 7.169002 27 C 12.573997 12.067741 9.713657 8.584939 8.349676 28 C 12.880818 12.162917 9.875601 8.845534 8.506669 29 C 11.952310 11.086742 8.876166 7.929058 7.529450 30 C 10.587401 9.782278 7.545857 6.557556 6.198224 31 C 14.279609 13.501058 11.237162 10.243272 9.869059 32 H 1.080357 3.137543 4.463961 4.873688 5.390929 33 H 3.152845 1.080373 2.872351 4.071639 4.444633 34 H 5.138252 5.499731 4.171006 2.766481 2.224052 35 H 7.320281 6.898271 6.326542 5.359594 3.801152 36 H 5.938969 4.878416 2.758576 2.181300 2.210550 37 H 9.279480 9.328294 7.022081 5.721889 5.844137 38 H 11.212663 10.999964 8.625059 7.392719 7.329283 39 H 13.427757 13.012471 10.638095 9.481864 9.281456 40 H 12.381027 11.361401 9.251371 8.409318 7.941519 41 H 9.910312 8.963289 6.817177 5.928375 5.508924 42 H 4.145181 2.665528 1.087004 2.177682 2.912736 43 H 3.901896 3.166360 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735531 4.064906 3.639393 2.650409 22 C 3.088593 4.139911 4.662518 4.592843 3.875153 23 C 4.715954 5.577399 6.323487 6.625953 6.135022 24 C 4.820057 5.568013 6.007076 6.186756 5.769611 25 C 6.076238 6.649465 6.900574 7.103936 6.835670 26 C 7.117824 7.662457 8.026861 8.355839 8.122733 27 C 8.330948 8.774335 9.005021 9.331497 9.188230 28 C 8.636339 8.996381 9.002675 9.223535 9.150595 29 C 7.811323 8.161158 8.023289 8.114828 8.038897 30 C 6.503736 6.954213 6.912203 6.977246 6.801497 31 C 10.003350 10.292180 10.215263 10.439622 10.434586 32 H 5.542362 6.151464 6.821047 6.423019 5.614813 33 H 5.553283 6.154421 6.026911 4.910634 3.901621 34 H 1.082997 2.110184 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477799 4.391677 4.383872 3.707706 2.727291 37 H 5.540309 6.346023 7.181647 7.589419 7.141487 38 H 7.142841 7.748198 8.297292 8.704360 8.420691 39 H 9.176897 9.611832 9.914163 10.307559 10.173923 40 H 8.327686 8.601303 8.286444 8.284505 8.272006 41 H 5.986640 6.428118 6.241064 6.155398 5.961857 42 H 4.316296 5.255773 5.275258 4.260727 2.959178 43 H 4.669948 5.863862 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450118 6.306029 5.208857 4.267804 2.792600 29 C 6.486137 5.516873 4.957501 3.765375 2.422496 30 C 5.124161 4.130343 3.776466 2.486068 1.400826 31 C 8.830692 7.726522 6.622712 5.705708 4.230514 32 H 6.296552 7.324844 9.051766 9.462699 10.891159 33 H 5.004226 6.456256 8.791098 8.601127 9.774767 34 H 2.957806 3.053302 4.256108 4.662581 6.006884 35 H 4.884512 5.289994 6.705975 6.302852 7.011497 36 H 1.085515 2.132786 4.487766 3.915239 4.949054 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716966 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654487 3.406367 40 H 6.945984 6.153614 5.901477 4.635259 3.406823 41 H 4.464761 3.730822 4.045259 2.677188 2.147297 42 H 2.751388 4.143465 6.476922 6.202073 7.348253 43 H 3.088170 4.117980 6.093899 6.143300 7.421975 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231733 13.614568 12.742859 11.368132 33 H 11.064293 12.184796 12.158886 11.007420 9.758429 34 H 6.903655 8.188257 8.664633 7.980502 6.655735 35 H 8.074043 8.937113 8.865880 7.917917 6.933987 36 H 6.279604 7.341882 7.314929 6.218880 4.926333 37 H 2.908178 4.245192 5.286798 5.319339 4.321027 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626685 9.738903 9.746302 8.644183 7.374234 43 H 8.543091 9.755015 9.981954 9.051290 7.732955 31 32 33 34 35 31 C 0.000000 32 H 15.026962 0.000000 33 H 13.448435 4.169070 0.000000 34 H 10.061695 5.527247 6.130948 0.000000 35 H 9.992702 7.849718 7.017681 4.186073 0.000000 36 H 8.633577 6.862105 4.857736 3.968878 5.133702 37 H 6.629226 9.746037 9.767420 4.952509 7.506887 38 H 4.585855 11.765846 11.286060 6.767832 8.398963 39 H 2.674226 14.043822 13.169403 8.954136 9.822051 40 H 2.674246 13.218554 11.182837 8.615199 8.125775 41 H 4.599750 10.742159 8.866507 6.285880 6.313484 42 H 11.054012 5.194374 2.568139 4.800212 6.249695 43 H 11.343289 4.809709 3.514600 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639130 2.235956 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.533014 6.343166 4.959135 4.302033 0.000000 41 H 4.108997 4.797101 4.296791 4.958086 2.482184 42 H 2.485610 7.481132 8.871674 10.715920 8.898244 43 H 3.242769 6.967332 8.596874 10.638616 9.472948 41 42 43 41 H 0.000000 42 H 6.538625 0.000000 43 H 7.079632 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276419 0.0637328 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3676429222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000029 -0.000012 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1783 1295. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2801 1353. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000492 -0.000000145 -0.000001160 2 9 0.000000238 0.000002050 -0.000000100 3 9 0.000000686 0.000001157 0.000001056 4 8 -0.000000184 0.000000709 -0.000000989 5 1 -0.000000240 0.000001213 -0.000000887 6 7 0.000000532 0.000002342 0.000000118 7 7 -0.000000108 0.000001678 -0.000000581 8 7 0.000000147 0.000001383 -0.000000195 9 7 -0.000000095 -0.000000726 0.000000037 10 7 -0.000000144 -0.000003552 0.000000756 11 6 0.000000061 0.000002208 -0.000000339 12 6 0.000000364 0.000001566 0.000000395 13 6 0.000000097 0.000000620 -0.000000023 14 6 -0.000000101 0.000000553 -0.000000195 15 6 0.000000142 0.000000846 0.000000198 16 6 0.000000106 0.000001333 -0.000000050 17 6 0.000000365 0.000001585 0.000000251 18 6 0.000000576 0.000001621 0.000000914 19 6 0.000000691 0.000001451 0.000001090 20 6 0.000000382 0.000001118 0.000000913 21 6 0.000000085 0.000000139 0.000000083 22 6 -0.000000227 -0.000000259 -0.000000276 23 6 -0.000000480 -0.000000689 -0.000001041 24 6 -0.000000322 -0.000000959 -0.000000486 25 6 -0.000000311 -0.000001521 -0.000000173 26 6 -0.000000474 -0.000001881 -0.000000724 27 6 -0.000000459 -0.000002224 -0.000000247 28 6 -0.000000250 -0.000002671 0.000000277 29 6 -0.000000047 -0.000002273 0.000000747 30 6 -0.000000071 -0.000001853 0.000000403 31 6 -0.000000237 -0.000003192 0.000000416 32 1 0.000000054 0.000002705 -0.000000790 33 1 0.000000495 0.000001334 0.000000824 34 1 -0.000000061 0.000001342 -0.000000629 35 1 0.000000666 0.000001645 0.000001155 36 1 0.000000187 -0.000000164 0.000000483 37 1 -0.000000715 -0.000000822 -0.000001454 38 1 -0.000000659 -0.000001702 -0.000001123 39 1 -0.000000608 -0.000002617 -0.000000707 40 1 0.000000158 -0.000002487 0.000001177 41 1 0.000000105 -0.000001531 0.000000733 42 1 0.000000236 0.000000402 0.000000483 43 1 -0.000000087 0.000000266 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000055 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 3.18D-12 DEPred=-1.02D-10 R=-3.12D-02 Trust test=-3.12D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.29053439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82559 0.17441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00001 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 0.00001 0.00001 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D5 -0.89811 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64379 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86327 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00001 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00001 -0.00001 -3.13682 D19 0.00037 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 0.00000 0.00000 0.00001 0.00002 -0.82764 D21 -2.98107 0.00000 0.00000 0.00001 0.00002 -2.98105 D22 1.22519 0.00000 0.00000 0.00001 0.00002 1.22520 D23 2.30568 0.00000 0.00000 0.00002 0.00003 2.30571 D24 0.15226 0.00000 0.00000 0.00002 0.00003 0.15229 D25 -1.92466 0.00000 0.00000 0.00002 0.00003 -1.92463 D26 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 -0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81833 D35 -0.48578 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 -0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03984 0.00000 -0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00001 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00002 0.00002 -2.86867 D48 0.28796 0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00000 0.00002 0.00002 2.30129 D52 -0.82527 0.00000 0.00000 0.00001 0.00001 -0.82525 D53 0.05979 -0.00000 -0.00001 -0.00002 -0.00003 0.05977 D54 3.06513 -0.00000 -0.00000 -0.00002 -0.00002 3.06511 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00002 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22671 -0.00000 -0.00001 -0.00002 -0.00003 1.22668 D58 -2.05114 -0.00000 -0.00000 -0.00002 -0.00002 -2.05117 D59 -0.20717 -0.00000 -0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00001 3.13370 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00001 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11251 -0.00000 -0.00001 -0.00006 -0.00006 -0.11257 D76 3.01611 -0.00000 -0.00001 -0.00006 -0.00006 3.01605 D77 1.20741 -0.00000 -0.00001 -0.00005 -0.00006 1.20736 D78 -1.94715 -0.00000 -0.00001 -0.00005 -0.00006 -1.94721 D79 -2.72963 -0.00000 -0.00001 -0.00005 -0.00005 -2.72969 D80 0.39899 -0.00000 -0.00001 -0.00005 -0.00005 0.39893 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D83 -3.13995 -0.00000 -0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D85 -3.11811 0.00000 0.00000 -0.00008 -0.00008 -3.11820 D86 0.02448 0.00000 -0.00000 -0.00009 -0.00009 0.02439 D87 0.02606 -0.00000 -0.00000 -0.00010 -0.00010 0.02596 D88 -3.11453 -0.00000 -0.00000 -0.00010 -0.00011 -3.11464 D89 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D90 0.00427 -0.00000 -0.00000 -0.00002 -0.00002 0.00425 D91 0.00158 -0.00000 -0.00000 -0.00001 -0.00001 0.00157 D92 -3.13832 0.00000 0.00000 -0.00001 -0.00001 -3.13833 D93 3.13945 0.00000 0.00000 0.00001 0.00001 3.13947 D94 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00161 D95 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D97 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13907 -0.00000 -0.00000 0.00001 0.00001 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00001 0.00001 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-5.048065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662812 5.297878 7.303285 2 9 0 -1.115656 7.886243 3.839752 3 9 0 3.871825 9.625144 3.880084 4 8 0 3.127816 5.625991 4.908689 5 1 0 3.270960 5.387742 3.971082 6 7 0 5.252083 7.466617 0.949516 7 7 0 4.356839 6.059010 2.460705 8 7 0 4.951667 7.099809 3.082335 9 7 0 2.052648 7.546163 8.478877 10 7 0 -0.381646 9.414872 15.449881 11 6 0 4.559894 6.325046 1.182985 12 6 0 5.477043 7.928146 2.168082 13 6 0 4.940462 7.187647 4.534597 14 6 0 3.542857 6.931916 5.064733 15 6 0 2.414109 8.001707 4.925880 16 6 0 1.062382 7.494001 4.595257 17 6 0 0.109772 8.335818 4.151014 18 6 0 0.327077 9.769066 4.247040 19 6 0 1.611699 10.168278 4.193213 20 6 0 2.643253 9.340751 4.360007 21 6 0 3.073830 7.582688 6.296107 22 6 0 2.299708 6.919837 7.366334 23 6 0 1.022757 5.519454 8.877773 24 6 0 1.327038 6.766060 9.352725 25 6 0 0.954264 7.320391 10.668132 26 6 0 0.240970 6.558385 11.603386 27 6 0 -0.105542 7.092121 12.834202 28 6 0 0.262422 8.406705 13.146012 29 6 0 0.975783 9.178347 12.222489 30 6 0 1.316759 8.633819 10.993427 31 6 0 -0.094440 8.965088 14.422121 32 1 0 4.195816 5.673644 0.401772 33 1 0 5.998590 8.836194 2.433872 34 1 0 0.841148 6.442037 4.726818 35 1 0 -0.510019 10.399707 4.541373 36 1 0 3.695199 8.382510 6.686656 37 1 0 0.469795 4.725204 9.357372 38 1 0 -0.047774 5.538406 11.374871 39 1 0 -0.657326 6.498930 13.554534 40 1 0 1.257679 10.195522 12.470354 41 1 0 1.868645 9.222097 10.270261 42 1 0 5.320234 8.165824 4.818358 43 1 0 5.591567 6.411180 4.945037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139609 0.000000 3 F 5.943338 5.282079 0.000000 4 O 2.826302 4.925283 4.195807 0.000000 5 H 3.701053 5.049965 4.280758 0.977937 0.000000 6 N 7.612928 7.005544 3.892632 4.855457 4.168504 7 N 5.593540 5.932010 3.868744 2.773198 1.977618 8 N 5.646233 6.164784 2.860031 2.972229 2.558480 9 N 2.566861 5.628080 5.364742 4.193959 5.144248 10 N 9.353955 11.733310 12.328683 11.738342 12.701265 11 C 6.848812 6.458143 4.317225 4.052208 3.211443 12 C 6.916428 6.801464 2.896115 4.281321 3.817232 13 C 4.688267 6.135748 2.740759 2.421652 2.518818 14 C 3.348995 4.910505 2.960589 1.379148 1.911668 15 C 3.677933 3.694895 2.419539 2.480665 2.911812 16 C 3.537922 2.338480 3.598083 2.802448 3.115082 17 C 4.645194 1.341892 3.986076 4.126236 4.326273 18 C 5.578203 2.406737 3.566596 5.044501 5.285698 19 C 5.778923 3.573665 2.345466 4.841785 5.065176 20 C 5.095977 4.063946 1.349293 3.786198 4.021388 21 C 2.868054 4.865965 3.262757 2.399272 3.203496 22 C 1.743664 5.003542 4.684460 2.898244 3.849465 23 C 1.713995 5.962898 7.067586 4.494024 5.398832 24 C 2.543326 6.133061 6.678330 4.928693 5.885633 25 C 3.989335 7.157620 7.739615 6.384865 7.345250 26 C 4.701210 7.992350 9.068489 7.349980 8.294776 27 C 6.077617 9.085763 10.119875 8.684348 9.636419 28 C 6.764862 9.422126 10.018473 9.154034 10.116560 29 C 6.303063 8.735784 8.842081 8.410834 9.366015 30 C 4.986522 7.592798 7.623039 7.025026 7.979301 31 C 8.198426 10.686128 11.282795 10.584795 11.547621 32 H 7.361263 6.702763 5.274275 4.631975 3.698252 33 H 7.418210 7.313782 2.690187 4.967038 4.657768 34 H 2.936394 2.588764 4.475950 2.434719 2.754389 35 H 6.194999 2.678911 4.498645 6.013079 6.304032 36 H 3.745101 5.612082 3.074439 3.328886 4.064844 37 H 2.443464 6.553621 8.098388 5.259969 6.107176 38 H 4.422869 7.964341 9.393429 7.204412 8.114974 39 H 6.775225 9.824036 11.130201 9.478394 10.416752 40 H 7.130894 9.244067 8.997323 9.030880 9.970239 41 H 4.923902 7.214015 6.708915 6.577533 7.506559 42 H 5.270362 6.515867 2.260058 3.356428 3.554595 43 H 4.715494 6.955882 3.797525 2.586099 2.716842 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181320 6.613571 6.142167 0.000000 10 N 15.677856 14.227921 13.666014 7.616610 0.000000 11 C 1.355293 1.320823 2.088366 7.810726 15.411364 12 C 1.322316 2.198671 1.340903 7.190169 14.592490 13 C 3.609396 2.432173 1.454960 4.901566 12.346205 14 C 4.488025 2.864523 2.437793 3.775500 11.376207 15 C 4.914457 3.691255 3.263630 3.600272 10.980340 16 C 5.553896 4.179588 4.191760 4.008223 11.117456 17 C 6.119514 5.106719 5.110161 4.809233 11.360908 18 C 6.358507 5.761466 5.465190 5.082060 11.230823 19 C 5.574310 5.236741 4.669576 5.043494 11.456597 20 C 4.685063 4.160955 3.461653 4.531496 11.495252 21 C 5.774452 4.321807 3.753369 2.410110 9.954335 22 C 7.084564 5.388693 5.041620 1.300413 8.874603 23 C 9.194341 7.251620 7.177811 2.308104 7.767833 24 C 9.301112 7.561717 7.250319 1.377926 6.863753 25 C 10.627518 8.973877 8.577425 2.459727 5.388564 26 C 11.808517 10.038843 9.751519 3.744387 4.831427 27 C 13.041862 11.339736 10.985187 4.881884 3.509014 28 C 13.211169 11.681255 11.179204 5.072237 2.595965 29 C 12.177712 10.791396 10.181865 4.223540 3.509219 30 C 10.850313 9.416957 8.840313 2.836810 4.832660 31 C 14.571953 13.089487 12.551224 6.476533 1.158051 32 H 2.151853 2.100866 3.129005 8.563826 16.167731 33 H 2.153214 3.226270 2.128752 7.333262 14.507197 34 H 5.896958 4.200245 4.475864 4.094481 11.194510 35 H 7.396369 6.845227 6.545849 5.496718 10.953626 36 H 6.014775 4.867759 4.026806 2.570896 9.720111 37 H 10.053739 8.028211 8.068582 3.351863 7.735412 38 H 11.853038 9.956606 9.808086 4.102395 5.634196 39 H 13.955071 12.182299 11.894907 5.848328 3.488704 40 H 12.495275 11.265372 10.552909 4.856229 3.489181 41 H 10.070038 8.785522 8.104037 2.460014 5.650613 42 H 3.932109 3.305348 2.070268 4.945756 12.128513 43 H 4.146491 2.796513 2.086467 5.128368 12.452035 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622725 1.516490 0.000000 15 C 4.628699 4.122187 2.682956 1.561347 0.000000 16 C 5.024205 5.056569 3.890634 2.586330 1.481298 17 C 5.714541 5.736359 4.980060 3.819934 2.453980 18 C 6.258310 5.850915 5.294311 4.365694 2.817815 19 C 5.702960 4.905123 4.481223 3.868198 2.423776 20 C 4.781365 3.851020 3.153332 2.666161 1.471652 21 C 5.471203 4.789088 2.596784 1.469617 1.577444 22 C 6.610296 6.175271 3.881241 2.615900 2.671955 23 C 8.507060 8.406094 6.082307 4.783851 4.869795 24 C 8.797187 8.378072 6.037294 4.829518 4.722870 25 C 10.196043 9.647577 7.316259 6.184643 5.963958 26 C 11.282389 10.877392 8.511696 7.334573 7.169016 27 C 12.574003 12.067738 9.713636 8.584936 8.349703 28 C 12.880822 12.162904 9.875557 8.845526 8.506723 29 C 11.952314 11.086723 8.876104 7.929047 7.529525 30 C 10.587404 9.782262 7.545801 6.557545 6.198295 31 C 14.279614 13.501043 11.237111 10.243263 9.869119 32 H 1.080357 3.137542 4.463961 4.873685 5.390910 33 H 3.152845 1.080373 2.872349 4.071649 4.444657 34 H 5.138240 5.499743 4.171002 2.766478 2.224051 35 H 7.320222 6.898263 6.326540 5.359597 3.801154 36 H 5.938960 4.878414 2.758574 2.181298 2.210550 37 H 9.279493 9.328304 7.022082 5.721891 5.844138 38 H 11.212669 10.999974 8.625071 7.392723 7.329271 39 H 13.427763 13.012472 10.638083 9.481863 9.281471 40 H 12.381030 11.361375 9.251293 8.409303 7.941614 41 H 9.910313 8.963267 6.817102 5.928359 5.509019 42 H 4.145180 2.665529 1.087004 2.177682 2.912741 43 H 3.901897 3.166352 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635655 3.735542 4.064921 3.639404 2.650409 22 C 3.088610 4.139940 4.662550 4.592866 3.875159 23 C 4.715968 5.577428 6.323517 6.625973 6.135026 24 C 4.820109 5.568094 6.007161 6.186815 5.769636 25 C 6.076318 6.649593 6.900710 7.104031 6.835714 26 C 7.117863 7.662528 8.026937 8.355889 8.122750 27 C 8.331013 8.774446 9.005140 9.331578 9.188264 28 C 8.636456 8.996572 9.002883 9.223681 9.150666 29 C 7.811478 8.161405 8.023562 8.115024 8.038996 30 C 6.503882 6.954440 6.912452 6.977425 6.801589 31 C 10.003480 10.292392 10.215495 10.439786 10.434665 32 H 5.542330 6.151401 6.820976 6.422960 5.614779 33 H 5.553306 6.154440 6.026931 4.910656 3.901648 34 H 1.082997 2.110182 3.400527 3.842311 3.432882 35 H 3.304311 2.190013 1.088609 2.162513 3.331277 36 H 3.477804 4.391690 4.383892 3.707721 2.727290 37 H 5.540319 6.346047 7.181672 7.589435 7.141488 38 H 7.142827 7.748190 8.297288 8.704354 8.420676 39 H 9.176939 9.611908 9.914246 10.307614 10.173942 40 H 8.327875 8.601605 8.286783 8.284753 8.272133 41 H 5.986823 6.428399 6.241378 6.155631 5.961980 42 H 4.316297 5.255774 5.275264 4.260735 2.959184 43 H 4.669942 5.863853 6.283108 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540364 1.475309 0.000000 26 C 6.102581 4.724580 3.019856 2.507617 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450115 6.306028 5.208857 4.267804 2.792600 29 C 6.486133 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486067 1.400826 31 C 8.830689 7.726521 6.622713 5.705708 4.230513 32 H 6.296546 7.324844 9.051777 9.462707 10.891170 33 H 5.004234 6.456263 8.791106 8.601127 9.774760 34 H 2.957807 3.053316 4.256121 4.662628 6.006955 35 H 4.884533 5.290035 6.706015 6.302958 7.011668 36 H 1.085515 2.132784 4.487765 3.915230 4.949038 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716964 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654487 3.406367 40 H 6.945979 6.153613 5.901478 4.635259 3.406823 41 H 4.464755 3.730819 4.045259 2.677187 2.147296 42 H 2.751385 4.143458 6.476916 6.202051 7.348218 43 H 3.088174 4.117978 6.093899 6.143277 7.421931 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407660 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912167 13.231745 13.614583 12.742876 11.368147 33 H 11.064293 12.184789 12.158866 11.007392 9.758406 34 H 6.903690 8.188315 8.664737 7.980639 6.655862 35 H 8.074142 8.937267 8.866145 7.918262 6.934297 36 H 6.279599 7.341870 7.314905 6.218844 4.926298 37 H 2.908176 4.245192 5.286799 5.319342 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147163 1.083337 42 H 8.626667 9.738872 9.746246 8.644108 7.374165 43 H 8.543076 9.754980 9.981878 9.051186 7.732860 31 32 33 34 35 31 C 0.000000 32 H 15.026979 0.000000 33 H 13.448411 4.169070 0.000000 34 H 10.061810 5.527228 6.130971 0.000000 35 H 9.992999 7.849640 7.017701 4.186072 0.000000 36 H 8.633550 6.862094 4.857737 3.968880 5.133730 37 H 6.629228 9.746052 9.767429 4.952519 7.506921 38 H 4.585855 11.765851 11.286071 6.767817 8.398966 39 H 2.674226 14.043832 13.169402 8.954174 9.822160 40 H 2.674246 13.218574 11.182798 8.615364 8.126204 41 H 4.599750 10.742175 8.866474 6.286036 6.313872 42 H 11.053949 5.194373 2.568139 4.800212 6.249705 43 H 11.343202 4.809713 3.514586 4.755528 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639137 2.235951 0.000000 39 H 8.346262 4.693897 2.458676 0.000000 40 H 6.532969 6.343169 4.959135 4.302032 0.000000 41 H 4.108946 4.797103 4.296791 4.958086 2.482185 42 H 2.485604 7.481128 8.871680 10.715901 8.898150 43 H 3.242774 6.967335 8.596898 10.638599 9.472814 41 42 43 41 H 0.000000 42 H 6.538534 0.000000 43 H 7.079506 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276386 0.0637322 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3652710997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000018 -0.000030 0.000016 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3125 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000382 0.000000076 -0.000001077 2 9 0.000000182 0.000002104 -0.000000052 3 9 0.000000583 0.000001078 0.000001068 4 8 -0.000000394 0.000000923 -0.000000553 5 1 -0.000000188 0.000001129 -0.000001198 6 7 0.000000102 0.000002043 0.000000351 7 7 0.000000020 0.000001696 -0.000000588 8 7 0.000000239 0.000001218 0.000000114 9 7 -0.000000096 -0.000000793 -0.000000110 10 7 -0.000000222 -0.000003643 0.000000623 11 6 0.000000230 0.000002339 -0.000000764 12 6 0.000000375 0.000001741 0.000000326 13 6 0.000000048 0.000000587 -0.000000002 14 6 0.000000166 0.000000575 -0.000000312 15 6 0.000000113 0.000000954 0.000000291 16 6 0.000000207 0.000001212 -0.000000178 17 6 0.000000431 0.000001821 0.000000240 18 6 0.000000515 0.000001597 0.000000860 19 6 0.000000632 0.000001275 0.000001336 20 6 0.000000564 0.000001135 0.000000832 21 6 -0.000000147 0.000000108 0.000000018 22 6 -0.000000029 -0.000000241 -0.000000364 23 6 -0.000000619 -0.000000794 -0.000001072 24 6 -0.000000233 -0.000001009 -0.000000426 25 6 -0.000000264 -0.000001635 -0.000000260 26 6 -0.000000544 -0.000001811 -0.000000352 27 6 -0.000000451 -0.000002701 -0.000000676 28 6 -0.000000226 -0.000002468 0.000000316 29 6 -0.000000001 -0.000002362 0.000000539 30 6 -0.000000049 -0.000001603 0.000000484 31 6 -0.000000195 -0.000002941 0.000000690 32 1 0.000000033 0.000002686 -0.000000773 33 1 0.000000540 0.000001437 0.000000807 34 1 -0.000000112 0.000001286 -0.000000625 35 1 0.000000689 0.000001652 0.000001167 36 1 0.000000141 -0.000000203 0.000000445 37 1 -0.000000664 -0.000000861 -0.000001473 38 1 -0.000000695 -0.000001692 -0.000001098 39 1 -0.000000654 -0.000002631 -0.000000661 40 1 0.000000138 -0.000002408 0.000001190 41 1 0.000000075 -0.000001557 0.000000804 42 1 0.000000253 0.000000398 0.000000452 43 1 -0.000000111 0.000000285 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000067 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= -8.19D-12 DEPred=-5.05D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.42791651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.43342 0.48990 0.07667 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 -0.00000 2.11721 A25 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 -0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 -0.00001 0.00000 -0.00001 3.13789 D5 -0.89812 0.00000 0.00001 0.00000 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 0.00000 0.00001 1.64378 D7 2.86325 -0.00000 0.00001 0.00000 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D20 -0.82764 -0.00000 -0.00001 -0.00000 -0.00001 -0.82765 D21 -2.98105 0.00000 -0.00001 -0.00000 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00001 -0.00000 -0.00001 1.22519 D23 2.30571 -0.00000 -0.00001 -0.00000 -0.00002 2.30569 D24 0.15229 -0.00000 -0.00001 -0.00000 -0.00002 0.15227 D25 -1.92463 -0.00000 -0.00001 -0.00000 -0.00002 -1.92465 D26 -0.00644 -0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00001 0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00000 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00000 -2.96569 D34 0.81833 -0.00000 -0.00001 0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00000 -0.00000 -0.00000 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00000 -0.00000 2.92051 D38 1.61643 0.00000 -0.00001 0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 0.00000 -0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 -0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 -0.00001 0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39752 -0.00000 -0.00001 0.00000 -0.00000 -2.39752 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 0.00000 -0.00001 -2.86868 D48 0.28797 0.00000 -0.00001 0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00001 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 0.00000 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00001 0.00000 -0.00001 -0.82526 D53 0.05977 0.00000 0.00001 -0.00000 0.00001 0.05978 D54 3.06511 0.00000 0.00001 -0.00000 0.00001 3.06512 D55 -2.48636 0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00001 -0.00000 0.00000 0.51898 D57 1.22668 0.00000 0.00001 -0.00000 0.00001 1.22669 D58 -2.05117 0.00000 0.00001 -0.00000 0.00001 -2.05116 D59 -0.20718 0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 -0.00000 0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 -0.00001 0.00000 -0.00000 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11257 0.00000 0.00003 -0.00000 0.00003 -0.11254 D76 3.01605 0.00000 0.00003 -0.00000 0.00003 3.01608 D77 1.20736 0.00000 0.00003 -0.00000 0.00003 1.20738 D78 -1.94721 0.00000 0.00003 -0.00000 0.00003 -1.94718 D79 -2.72969 0.00000 0.00003 -0.00000 0.00003 -2.72966 D80 0.39893 0.00000 0.00003 0.00000 0.00003 0.39896 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13708 -0.00000 -0.00001 -0.00000 -0.00001 -3.13709 D83 -3.13996 0.00000 0.00001 -0.00000 0.00001 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D85 -3.11820 -0.00000 0.00005 -0.00000 0.00005 -3.11815 D86 0.02439 0.00000 0.00005 -0.00000 0.00005 0.02444 D87 0.02596 0.00000 0.00006 -0.00000 0.00006 0.02602 D88 -3.11464 0.00000 0.00006 0.00000 0.00006 -3.11458 D89 -3.13903 0.00000 0.00001 0.00000 0.00001 -3.13902 D90 0.00425 0.00000 0.00001 0.00000 0.00001 0.00426 D91 0.00157 0.00000 0.00000 -0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 0.00001 -0.00000 0.00001 -3.13832 D93 3.13947 -0.00000 -0.00001 -0.00000 -0.00001 3.13946 D94 -0.00161 -0.00000 -0.00001 -0.00000 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.396745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662858 5.297856 7.303296 2 9 0 -1.115653 7.886312 3.839834 3 9 0 3.871852 9.625136 3.880089 4 8 0 3.127808 5.625986 4.908675 5 1 0 3.270944 5.387740 3.971066 6 7 0 5.252037 7.466611 0.949491 7 7 0 4.356820 6.058994 2.460685 8 7 0 4.951657 7.099790 3.082312 9 7 0 2.052674 7.546149 8.478879 10 7 0 -0.381746 9.414901 15.449828 11 6 0 4.559854 6.325038 1.182964 12 6 0 5.477017 7.928134 2.168056 13 6 0 4.940470 7.187621 4.534575 14 6 0 3.542869 6.931903 5.064726 15 6 0 2.414133 8.001711 4.925898 16 6 0 1.062394 7.494028 4.595291 17 6 0 0.109787 8.335865 4.151078 18 6 0 0.327115 9.769109 4.247119 19 6 0 1.611742 10.168301 4.193274 20 6 0 2.643287 9.340758 4.360035 21 6 0 3.073866 7.582669 6.296113 22 6 0 2.299744 6.919819 7.366340 23 6 0 1.022795 5.519434 8.877780 24 6 0 1.327065 6.766045 9.352727 25 6 0 0.954271 7.320383 10.668126 26 6 0 0.241026 6.558358 11.603401 27 6 0 -0.105512 7.092104 12.834206 28 6 0 0.262376 8.406717 13.145982 29 6 0 0.975692 9.178376 12.222438 30 6 0 1.316694 8.633839 10.993389 31 6 0 -0.094514 8.965110 14.422079 32 1 0 4.195765 5.673640 0.401753 33 1 0 5.998567 8.836181 2.433842 34 1 0 0.841147 6.442065 4.726844 35 1 0 -0.509966 10.399758 4.541477 36 1 0 3.695249 8.382480 6.686662 37 1 0 0.469832 4.725185 9.357378 38 1 0 -0.047657 5.538355 11.374913 39 1 0 -0.657259 6.498898 13.554553 40 1 0 1.257529 10.195574 12.470278 41 1 0 1.868544 9.222132 10.270207 42 1 0 5.320257 8.165793 4.818336 43 1 0 5.591571 6.411145 4.945003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139630 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925288 4.195807 0.000000 5 H 3.701051 5.049982 4.280758 0.977937 0.000000 6 N 7.612920 7.005549 3.892627 4.855450 4.168495 7 N 5.593536 5.932041 3.868756 2.773197 1.977614 8 N 5.646226 6.164796 2.860035 2.972226 2.558475 9 N 2.566861 5.628032 5.364743 4.193959 5.144248 10 N 9.353954 11.733166 12.328672 11.738345 12.701266 11 C 6.848806 6.458167 4.317231 4.052204 3.211437 12 C 6.916420 6.801462 2.896106 4.281316 3.817224 13 C 4.688259 6.135753 2.740762 2.421653 2.518816 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911816 16 C 3.537940 2.338481 3.598082 2.802450 3.115092 17 C 4.645213 1.341892 3.986074 4.126239 4.326287 18 C 5.578219 2.406737 3.566596 5.044503 5.285710 19 C 5.778934 3.573664 2.345466 4.841785 5.065184 20 C 5.095987 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865961 3.262763 2.399271 3.203498 22 C 1.743664 5.003528 4.684465 2.898243 3.849466 23 C 1.713995 5.962883 7.067590 4.494021 5.398830 24 C 2.543326 6.133015 6.678332 4.928692 5.885633 25 C 3.989335 7.157544 7.739613 6.384866 7.345250 26 C 4.701210 7.992310 9.068494 7.349978 8.294775 27 C 6.077617 9.085696 10.119876 8.684347 9.636418 28 C 6.764862 9.422006 10.018465 9.154037 10.116561 29 C 6.303063 8.735629 8.842066 8.410839 9.366016 30 C 4.986522 7.592658 7.623027 7.025030 7.979303 31 C 8.198426 10.685993 11.282786 10.584799 11.547622 32 H 7.361258 6.702796 5.274283 4.631971 3.698247 33 H 7.418200 7.313768 2.690167 4.967032 4.657760 34 H 2.936414 2.588765 4.475948 2.434721 2.754399 35 H 6.195015 2.678912 4.498645 6.013080 6.304044 36 H 3.745098 5.612076 3.074449 3.328886 4.064844 37 H 2.443464 6.553609 8.098392 5.259965 6.107174 38 H 4.422869 7.964355 9.393440 7.204408 8.114971 39 H 6.775225 9.823992 11.130206 9.478392 10.416750 40 H 7.130894 9.243877 8.997301 9.030887 9.970242 41 H 4.923902 7.213845 6.708895 6.577540 7.506562 42 H 5.270356 6.515867 2.260060 3.356429 3.554592 43 H 4.715479 6.955888 3.797528 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142172 0.000000 10 N 15.677855 14.227929 13.666030 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592500 13 C 3.609396 2.432173 1.454960 4.901575 12.346235 14 C 4.488021 2.864528 2.437794 3.775502 11.376213 15 C 4.914453 3.691268 3.263633 3.600258 10.980307 16 C 5.553892 4.179606 4.191766 4.008195 11.117386 17 C 6.119518 5.106746 5.110171 4.809191 11.360796 18 C 6.358515 5.761495 5.465202 5.082017 11.230700 19 C 5.574317 5.236766 4.669586 5.043462 11.456510 20 C 4.685063 4.160973 3.461659 4.531481 11.495209 21 C 5.774450 4.321813 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251617 7.177808 2.308104 7.767832 24 C 9.301107 7.561718 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577431 2.459727 5.388565 26 C 11.808512 10.038843 9.751520 3.744387 4.831427 27 C 13.041857 11.339738 10.985192 4.881884 3.509013 28 C 13.211167 11.681261 11.179216 5.072238 2.595965 29 C 12.177710 10.791404 10.181883 4.223541 3.509220 30 C 10.850310 9.416965 8.840328 2.836811 4.832661 31 C 14.571951 13.089493 12.551238 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167721 33 H 2.153213 3.226270 2.128752 7.333262 14.507212 34 H 5.896952 4.200259 4.475867 4.094456 11.194446 35 H 7.396377 6.845256 6.545860 5.496666 10.953470 36 H 6.014777 4.867765 4.026809 2.570904 9.720127 37 H 10.053729 8.028206 8.068579 3.351863 7.735410 38 H 11.853032 9.956603 9.808081 4.102394 5.634195 39 H 13.955066 12.182300 11.894909 5.848328 3.488703 40 H 12.495274 11.265383 10.552932 4.856231 3.489182 41 H 10.070037 8.785533 8.104058 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945769 12.128550 43 H 4.146494 2.796508 2.086466 5.128382 12.452085 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622721 1.516490 0.000000 15 C 4.628705 4.122180 2.682956 1.561347 0.000000 16 C 5.024216 5.056562 3.890636 2.586331 1.481298 17 C 5.714562 5.736356 4.980063 3.819936 2.453980 18 C 6.258335 5.850913 5.294313 4.365695 2.817815 19 C 5.702982 4.905121 4.481224 3.868197 2.423775 20 C 4.781378 3.851014 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596785 1.469617 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671953 23 C 8.507054 8.406089 6.082307 4.783850 4.869794 24 C 8.797184 8.378070 6.037302 4.829518 4.722859 25 C 10.196040 9.647579 7.316273 6.184645 5.963940 26 C 11.282385 10.877391 8.511700 7.334573 7.169010 27 C 12.573999 12.067739 9.713646 8.584938 8.349690 28 C 12.880820 12.162911 9.875581 8.845530 8.506695 29 C 11.952312 11.086733 8.876137 7.929053 7.529486 30 C 10.587402 9.782270 7.545832 6.557551 6.198258 31 C 14.279611 13.501051 11.237138 10.243268 9.869088 32 H 1.080357 3.137543 4.463961 4.873687 5.390920 33 H 3.152845 1.080373 2.872350 4.071643 4.444643 34 H 5.138245 5.499735 4.171004 2.766479 2.224052 35 H 7.320248 6.898262 6.326541 5.359597 3.801153 36 H 5.938965 4.878415 2.758576 2.181299 2.210550 37 H 9.279486 9.328298 7.022081 5.721890 5.844138 38 H 11.212665 10.999968 8.625063 7.392720 7.329279 39 H 13.427760 13.012471 10.638088 9.481863 9.281465 40 H 12.381028 11.361388 9.251336 8.409311 7.941564 41 H 9.910313 8.963279 6.817143 5.928368 5.508968 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735537 4.064915 3.639399 2.650409 22 C 3.088602 4.139928 4.662537 4.592856 3.875156 23 C 4.715962 5.577417 6.323506 6.625965 6.135025 24 C 4.820084 5.568056 6.007123 6.186788 5.769624 25 C 6.076279 6.649531 6.900645 7.103985 6.835692 26 C 7.117846 7.662498 8.026906 8.355868 8.122743 27 C 8.330982 8.774394 9.005086 9.331540 9.188248 28 C 8.636397 8.996477 9.002781 9.223608 9.150630 29 C 7.811397 8.161279 8.023424 8.114924 8.038944 30 C 6.503806 6.954324 6.912326 6.977334 6.801541 31 C 10.003414 10.292286 10.215380 10.439705 10.434625 32 H 5.542345 6.151430 6.821009 6.422989 5.614797 33 H 5.553291 6.154425 6.026915 4.910640 3.901631 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391685 4.383884 3.707714 2.727290 37 H 5.540316 6.346038 7.181663 7.589430 7.141488 38 H 7.142839 7.748203 8.297299 8.704364 8.420686 39 H 9.176921 9.611876 9.914212 10.307591 10.173934 40 H 8.327776 8.601449 8.286609 8.284625 8.272066 41 H 5.986727 6.428253 6.241216 6.155510 5.961915 42 H 4.316297 5.255774 5.275262 4.260731 2.959181 43 H 4.669945 5.863857 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208857 4.267804 2.792600 29 C 6.486135 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324844 9.051771 9.462702 10.891164 33 H 5.004229 6.456259 8.791101 8.601126 9.774763 34 H 2.957806 3.053309 4.256115 4.662604 6.006919 35 H 4.884525 5.290018 6.706000 6.302910 7.011588 36 H 1.085515 2.132785 4.487766 3.915234 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947506 38 H 6.302169 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202062 7.348237 43 H 3.088172 4.117979 6.093898 6.143289 7.421953 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912162 13.231739 13.614575 12.742867 11.368139 33 H 11.064293 12.184792 12.158877 11.007407 9.758418 34 H 6.903674 8.188286 8.664683 7.980567 6.655795 35 H 8.074101 8.937198 8.866016 7.918088 6.934141 36 H 6.279602 7.341876 7.314918 6.218864 4.926317 37 H 2.908177 4.245192 5.286799 5.319340 4.321028 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626676 9.738888 9.746276 8.644149 7.374202 43 H 8.543083 9.754997 9.981918 9.051242 7.732911 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061750 5.527237 6.130957 0.000000 35 H 9.992853 7.849676 7.017685 4.186072 0.000000 36 H 8.633565 6.862099 4.857736 3.968878 5.133718 37 H 6.629227 9.746044 9.767423 4.952515 7.506909 38 H 4.585855 11.765848 11.286064 6.767828 8.398977 39 H 2.674226 14.043826 13.169402 8.954156 9.822115 40 H 2.674246 13.218563 11.182819 8.615276 8.125984 41 H 4.599750 10.742167 8.866492 6.285953 6.313673 42 H 11.053983 5.194374 2.568139 4.800212 6.249701 43 H 11.343248 4.809710 3.514595 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639133 2.235954 0.000000 39 H 8.346265 4.693898 2.458676 0.000000 40 H 6.532994 6.343167 4.959135 4.302032 0.000000 41 H 4.108974 4.797102 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871676 10.715910 8.898201 43 H 3.242773 6.967332 8.596883 10.638606 9.472887 41 42 43 41 H 0.000000 42 H 6.538584 0.000000 43 H 7.079575 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664580542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000012 0.000019 -0.000010 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1775 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000458 -0.000000089 -0.000001122 2 9 0.000000248 0.000002081 -0.000000065 3 9 0.000000566 0.000001116 0.000001066 4 8 -0.000000237 0.000000761 -0.000000893 5 1 -0.000000237 0.000001180 -0.000000964 6 7 0.000000360 0.000002223 0.000000126 7 7 -0.000000030 0.000001683 -0.000000597 8 7 0.000000142 0.000001293 -0.000000019 9 7 -0.000000098 -0.000000721 -0.000000039 10 7 -0.000000172 -0.000003571 0.000000697 11 6 0.000000131 0.000002283 -0.000000447 12 6 0.000000361 0.000001611 0.000000332 13 6 0.000000058 0.000000608 0.000000001 14 6 -0.000000019 0.000000652 -0.000000212 15 6 0.000000199 0.000000880 0.000000211 16 6 0.000000151 0.000001312 -0.000000103 17 6 0.000000295 0.000001700 0.000000219 18 6 0.000000568 0.000001617 0.000000929 19 6 0.000000659 0.000001425 0.000001168 20 6 0.000000517 0.000001069 0.000000886 21 6 0.000000060 0.000000112 0.000000055 22 6 -0.000000160 -0.000000236 -0.000000324 23 6 -0.000000514 -0.000000719 -0.000001051 24 6 -0.000000325 -0.000000991 -0.000000417 25 6 -0.000000294 -0.000001549 -0.000000199 26 6 -0.000000476 -0.000001855 -0.000000639 27 6 -0.000000484 -0.000002421 -0.000000386 28 6 -0.000000224 -0.000002614 0.000000224 29 6 0.000000004 -0.000002267 0.000000644 30 6 -0.000000057 -0.000001802 0.000000436 31 6 -0.000000254 -0.000003102 0.000000603 32 1 0.000000048 0.000002702 -0.000000772 33 1 0.000000523 0.000001400 0.000000841 34 1 -0.000000081 0.000001290 -0.000000627 35 1 0.000000687 0.000001624 0.000001158 36 1 0.000000160 -0.000000192 0.000000471 37 1 -0.000000702 -0.000000845 -0.000001461 38 1 -0.000000685 -0.000001690 -0.000001115 39 1 -0.000000640 -0.000002608 -0.000000691 40 1 0.000000158 -0.000002467 0.000001192 41 1 0.000000108 -0.000001539 0.000000763 42 1 0.000000238 0.000000381 0.000000469 43 1 -0.000000094 0.000000276 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000016 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.64D-11 DEPred=-3.40D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.26774595D-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: 0.52226 0.47774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03165 0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00001 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00001 0.00001 -0.89810 D6 1.64378 0.00000 -0.00000 0.00001 0.00001 1.64379 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00001 0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00001 0.00000 0.00037 D20 -0.82765 0.00000 0.00001 -0.00002 -0.00001 -0.82766 D21 -2.98107 -0.00000 0.00001 -0.00002 -0.00001 -2.98108 D22 1.22519 0.00000 0.00001 -0.00002 -0.00001 1.22518 D23 2.30569 0.00000 0.00001 -0.00002 -0.00001 2.30568 D24 0.15227 0.00000 0.00001 -0.00002 -0.00001 0.15226 D25 -1.92465 0.00000 0.00001 -0.00002 -0.00001 -1.92466 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00001 0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00001 -0.00000 1.20837 D31 -1.29080 0.00000 0.00000 -0.00001 -0.00001 -1.29081 D32 -2.59489 -0.00000 0.00000 -0.00001 -0.00001 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00001 -0.00000 -2.96570 D34 0.81832 0.00000 0.00000 -0.00001 -0.00001 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86350 0.00000 0.00000 -0.00001 -0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00001 -0.00001 2.92051 D38 1.61642 -0.00000 0.00000 -0.00001 -0.00001 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 -0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28796 -0.00000 0.00000 -0.00001 -0.00001 0.28796 D49 -0.27983 -0.00000 0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00002 -0.00001 2.30127 D52 -0.82526 0.00000 0.00000 -0.00001 -0.00001 -0.82527 D53 0.05978 0.00000 -0.00001 0.00002 0.00001 0.05979 D54 3.06512 -0.00000 -0.00000 0.00002 0.00001 3.06513 D55 -2.48636 0.00000 -0.00000 0.00001 0.00001 -2.48635 D56 0.51898 -0.00000 -0.00000 0.00001 0.00001 0.51899 D57 1.22669 0.00000 -0.00001 0.00002 0.00001 1.22671 D58 -2.05116 -0.00000 -0.00000 0.00002 0.00001 -2.05114 D59 -0.20718 -0.00000 -0.00000 0.00001 0.00000 -0.20717 D60 -2.55908 -0.00000 -0.00000 0.00001 0.00000 -2.55907 D61 2.32200 -0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00001 -0.00001 2.74809 D74 -0.25174 0.00000 0.00000 -0.00001 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00001 0.00002 0.00001 -0.11253 D76 3.01608 -0.00000 -0.00002 0.00003 0.00001 3.01609 D77 1.20738 -0.00000 -0.00001 0.00002 0.00001 1.20739 D78 -1.94718 -0.00000 -0.00001 0.00002 0.00001 -1.94717 D79 -2.72966 -0.00000 -0.00001 0.00002 0.00001 -2.72965 D80 0.39896 -0.00000 -0.00001 0.00002 0.00001 0.39897 D81 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00001 -0.00000 -3.13710 D83 -3.13995 -0.00000 -0.00000 -0.00000 -0.00001 -3.13996 D84 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D85 -3.11815 -0.00000 -0.00002 -0.00003 -0.00005 -3.11820 D86 0.02444 -0.00000 -0.00002 -0.00003 -0.00005 0.02439 D87 0.02602 -0.00000 -0.00003 -0.00002 -0.00005 0.02597 D88 -3.11458 -0.00000 -0.00003 -0.00002 -0.00005 -3.11462 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 -0.00000 -0.00001 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 0.00000 0.00001 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000032 0.000004 NO Predicted change in Energy=-5.951081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662890 5.297847 7.303303 2 9 0 -1.115662 7.886304 3.839875 3 9 0 3.871836 9.625139 3.880073 4 8 0 3.127822 5.625987 4.908675 5 1 0 3.270961 5.387739 3.971066 6 7 0 5.252015 7.466612 0.949478 7 7 0 4.356835 6.058984 2.460684 8 7 0 4.951657 7.099794 3.082303 9 7 0 2.052684 7.546148 8.478878 10 7 0 -0.381776 9.414912 15.449810 11 6 0 4.559856 6.325026 1.182960 12 6 0 5.476995 7.928144 2.168039 13 6 0 4.940475 7.187632 4.534565 14 6 0 3.542877 6.931907 5.064723 15 6 0 2.414137 8.001708 4.925901 16 6 0 1.062395 7.494021 4.595304 17 6 0 0.109781 8.335858 4.151108 18 6 0 0.327104 9.769102 4.247156 19 6 0 1.611729 10.168297 4.193297 20 6 0 2.643280 9.340757 4.360039 21 6 0 3.073877 7.582670 6.296112 22 6 0 2.299761 6.919816 7.366342 23 6 0 1.022822 5.519425 8.877785 24 6 0 1.327079 6.766042 9.352728 25 6 0 0.954276 7.320382 10.668122 26 6 0 0.240982 6.558376 11.603375 27 6 0 -0.105564 7.092125 12.834176 28 6 0 0.262364 8.406722 13.145972 29 6 0 0.975727 9.178363 12.222449 30 6 0 1.316738 8.633824 10.993403 31 6 0 -0.094536 8.965119 14.422064 32 1 0 4.195774 5.673618 0.401754 33 1 0 5.998530 8.836202 2.433818 34 1 0 0.841155 6.442056 4.726852 35 1 0 -0.509975 10.399746 4.541529 36 1 0 3.695258 8.382483 6.686659 37 1 0 0.469870 4.725171 9.357386 38 1 0 -0.047737 5.538387 11.374871 39 1 0 -0.657351 6.498934 13.554506 40 1 0 1.257595 10.195549 12.470303 41 1 0 1.868625 9.222102 10.270239 42 1 0 5.320256 8.165807 4.818321 43 1 0 5.591583 6.411162 4.944994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943350 5.282074 0.000000 4 O 2.826295 4.925294 4.195808 0.000000 5 H 3.701050 5.050000 4.280759 0.977937 0.000000 6 N 7.612914 7.005559 3.892624 4.855444 4.168488 7 N 5.593535 5.932074 3.868766 2.773197 1.977612 8 N 5.646224 6.164810 2.860039 2.972224 2.558471 9 N 2.566860 5.628007 5.364749 4.193958 5.144248 10 N 9.353954 11.733108 12.328675 11.738346 12.701266 11 C 6.848803 6.458195 4.317237 4.052200 3.211432 12 C 6.916414 6.801464 2.896098 4.281311 3.817218 13 C 4.688257 6.135759 2.740765 2.421653 2.518814 14 C 3.348991 4.910511 2.960593 1.379148 1.911669 15 C 3.677945 3.694895 2.419540 2.480664 2.911819 16 C 3.537942 2.338481 3.598080 2.802453 3.115101 17 C 4.645212 1.341892 3.986072 4.126243 4.326301 18 C 5.578215 2.406737 3.566595 5.044505 5.285722 19 C 5.778931 3.573663 2.345467 4.841786 5.065193 20 C 5.095988 4.063946 1.349293 3.786199 4.021398 21 C 2.868054 4.865957 3.262770 2.399271 3.203499 22 C 1.743664 5.003517 4.684471 2.898242 3.849466 23 C 1.713995 5.962865 7.067595 4.494019 5.398829 24 C 2.543326 6.132986 6.678337 4.928692 5.885633 25 C 3.989335 7.157504 7.739617 6.384865 7.345249 26 C 4.701210 7.992234 9.068492 7.349980 8.294775 27 C 6.077617 9.085619 10.119874 8.684349 9.636419 28 C 6.764862 9.421954 10.018469 9.154037 10.116561 29 C 6.303063 8.735610 8.842076 8.410837 9.366016 30 C 4.986522 7.592649 7.623038 7.025028 7.979302 31 C 8.198426 10.685938 11.282789 10.584799 11.547622 32 H 7.361255 6.702836 5.274292 4.631968 3.698242 33 H 7.418195 7.313756 2.690149 4.967027 4.657753 34 H 2.936420 2.588766 4.475945 2.434723 2.754406 35 H 6.195007 2.678912 4.498645 6.013081 6.304056 36 H 3.745097 5.612070 3.074460 3.328886 4.064845 37 H 2.443464 6.553594 8.098397 5.259963 6.107172 38 H 4.422870 7.964254 9.393435 7.204412 8.114973 39 H 6.775225 9.823894 11.130201 9.478395 10.416751 40 H 7.130894 9.243876 8.997315 9.030884 9.970241 41 H 4.923902 7.213868 6.708913 6.577536 7.506561 42 H 5.270357 6.515867 2.260062 3.356429 3.554591 43 H 4.715477 6.955895 3.797531 2.586105 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613579 6.142174 0.000000 10 N 15.677854 14.227933 13.666035 7.616611 0.000000 11 C 1.355292 1.320823 2.088367 7.810727 15.411363 12 C 1.322316 2.198671 1.340903 7.190168 14.592502 13 C 3.609396 2.432173 1.454960 4.901579 12.346242 14 C 4.488018 2.864532 2.437794 3.775503 11.376214 15 C 4.914451 3.691280 3.263635 3.600254 10.980298 16 C 5.553892 4.179625 4.191771 4.008184 11.117363 17 C 6.119526 5.106776 5.110183 4.809169 11.360751 18 C 6.358529 5.761527 5.465215 5.081990 11.230646 19 C 5.574330 5.236794 4.669597 5.043443 11.456472 20 C 4.685067 4.160992 3.461666 4.531474 11.495194 21 C 5.774449 4.321818 3.753372 2.410111 9.954337 22 C 7.084556 5.388698 5.041620 1.300413 8.874604 23 C 9.194328 7.251617 7.177808 2.308104 7.767833 24 C 9.301104 7.561721 7.250323 1.377926 6.863754 25 C 10.627511 8.973883 8.577434 2.459727 5.388565 26 C 11.808509 10.038847 9.751527 3.744388 4.831427 27 C 13.041854 11.339741 10.985198 4.881884 3.509013 28 C 13.211165 11.681265 11.179220 5.072238 2.595965 29 C 12.177710 10.791408 10.181884 4.223540 3.509220 30 C 10.850310 9.416968 8.840328 2.836810 4.832661 31 C 14.571950 13.089498 12.551243 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167722 33 H 2.153213 3.226270 2.128753 7.333259 14.507214 34 H 5.896945 4.200271 4.475868 4.094450 11.194430 35 H 7.396394 6.845289 6.545873 5.496632 10.953398 36 H 6.014779 4.867771 4.026812 2.570906 9.720130 37 H 10.053723 8.028204 8.068577 3.351863 7.735412 38 H 11.853028 9.956607 9.808090 4.102396 5.634195 39 H 13.955062 12.182303 11.894917 5.848329 3.488703 40 H 12.495275 11.265386 10.552931 4.856230 3.489183 41 H 10.070038 8.785536 8.104055 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945775 12.128561 43 H 4.146497 2.796503 2.086466 5.128385 12.452096 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058403 3.622717 1.516490 0.000000 15 C 4.628712 4.122173 2.682955 1.561346 0.000000 16 C 5.024228 5.056556 3.890638 2.586333 1.481298 17 C 5.714588 5.736356 4.980067 3.819938 2.453980 18 C 6.258366 5.850917 5.294316 4.365695 2.817815 19 C 5.703009 4.905123 4.481225 3.868196 2.423773 20 C 4.781394 3.851010 3.153333 2.666161 1.471652 21 C 5.471209 4.789083 2.596785 1.469617 1.577444 22 C 6.610296 6.175264 3.881244 2.615900 2.671952 23 C 8.507051 8.406085 6.082308 4.783850 4.869792 24 C 8.797183 8.378068 6.037305 4.829519 4.722855 25 C 10.196040 9.647578 7.316278 6.184646 5.963933 26 C 11.282383 10.877392 8.511714 7.334576 7.168994 27 C 12.573998 12.067741 9.713659 8.584940 8.349674 28 C 12.880820 12.162911 9.875587 8.845531 8.506687 29 C 11.952315 11.086732 8.876136 7.929052 7.529486 30 C 10.587405 9.782268 7.545828 6.557550 6.198261 31 C 14.279612 13.501052 11.237145 10.243269 9.869079 32 H 1.080357 3.137543 4.463961 4.873689 5.390931 33 H 3.152845 1.080373 2.872351 4.071637 4.444630 34 H 5.138249 5.499727 4.171005 2.766481 2.224052 35 H 7.320281 6.898266 6.326542 5.359595 3.801152 36 H 5.938970 4.878415 2.758576 2.181300 2.210550 37 H 9.279481 9.328293 7.022081 5.721889 5.844137 38 H 11.212661 10.999971 8.625083 7.392725 7.329256 39 H 13.427756 13.012474 10.638106 9.481867 9.281444 40 H 12.381033 11.361386 9.251330 8.409310 7.941570 41 H 9.910318 8.963275 6.817131 5.928365 5.508983 42 H 4.145182 2.665529 1.087004 2.177682 2.912736 43 H 3.901895 3.166361 1.093298 2.117240 3.553360 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735533 4.064907 3.639392 2.650408 22 C 3.088598 4.139918 4.662524 4.592846 3.875154 23 C 4.715956 5.577402 6.323488 6.625953 6.135021 24 C 4.820072 5.568032 6.007094 6.186768 5.769617 25 C 6.076262 6.649499 6.900607 7.103958 6.835683 26 C 7.117810 7.662437 8.026839 8.355821 8.122721 27 C 8.330947 8.774333 9.005016 9.331491 9.188226 28 C 8.636376 8.996437 9.002732 9.223574 9.150617 29 C 7.811394 8.161264 8.023402 8.114909 8.038943 30 C 6.503808 6.954317 6.912314 6.977326 6.801543 31 C 10.003392 10.292243 10.215328 10.439668 10.434610 32 H 5.542363 6.151464 6.821049 6.423023 5.614817 33 H 5.553278 6.154413 6.026904 4.910628 3.901616 34 H 1.082997 2.110183 3.400528 3.842309 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391679 4.383873 3.707705 2.727289 37 H 5.540311 6.346027 7.181648 7.589419 7.141486 38 H 7.142789 7.748123 8.297215 8.704304 8.420657 39 H 9.176875 9.611799 9.914127 10.307531 10.173905 40 H 8.327783 8.601450 8.286604 8.284623 8.272072 41 H 5.986748 6.428275 6.241235 6.155526 5.961931 42 H 4.316296 5.255772 5.275258 4.260727 2.959177 43 H 4.669948 5.863861 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424073 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475309 0.000000 26 C 6.102582 4.724581 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296554 7.324845 9.051767 9.462701 10.891163 33 H 5.004224 6.456254 8.791097 8.601123 9.774762 34 H 2.957808 3.053309 4.256112 4.662597 6.006908 35 H 4.884514 5.290000 6.705976 6.302873 7.011537 36 H 1.085515 2.132786 4.487766 3.915236 4.949049 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846381 2.716965 2.736115 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045260 2.677187 2.147297 42 H 2.751388 4.143464 6.476923 6.202068 7.348245 43 H 3.088170 4.117978 6.093900 6.143293 7.421960 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912157 13.231734 13.614575 12.742871 11.368144 33 H 11.064295 12.184795 12.158877 11.007403 9.758413 34 H 6.903644 8.188258 8.664669 7.980568 6.655801 35 H 8.074016 8.937108 8.865951 7.918057 6.934121 36 H 6.279609 7.341883 7.314921 6.218862 4.926315 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626693 9.738905 9.746286 8.644150 7.374201 43 H 8.543105 9.755019 9.981927 9.051237 7.732902 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448424 4.169070 0.000000 34 H 10.061734 5.527245 6.130943 0.000000 35 H 9.992783 7.849719 7.017674 4.186073 0.000000 36 H 8.633568 6.862106 4.857734 3.968880 5.133704 37 H 6.629229 9.746038 9.767418 4.952514 7.506889 38 H 4.585855 11.765839 11.286070 6.767785 8.398872 39 H 2.674226 14.043819 13.169407 8.954118 9.822007 40 H 2.674246 13.218571 11.182813 8.615287 8.125974 41 H 4.599750 10.742176 8.866483 6.285975 6.313691 42 H 11.053993 5.194374 2.568139 4.800212 6.249695 43 H 11.343258 4.809707 3.514602 4.755535 7.300726 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639144 2.235952 0.000000 39 H 8.346274 4.693898 2.458676 0.000000 40 H 6.532989 6.343169 4.959135 4.302033 0.000000 41 H 4.108965 4.797104 4.296791 4.958086 2.482184 42 H 2.485610 7.481132 8.871699 10.715932 8.898196 43 H 3.242769 6.967332 8.596918 10.638636 9.472872 41 42 43 41 H 0.000000 42 H 6.538572 0.000000 43 H 7.079550 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276408 0.0637326 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3668720246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000041 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2456 1663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000442 -0.000000140 -0.000001181 2 9 0.000000220 0.000002030 -0.000000113 3 9 0.000000466 0.000001108 0.000001120 4 8 -0.000000138 0.000000683 -0.000001078 5 1 -0.000000258 0.000001197 -0.000000832 6 7 0.000000461 0.000002303 0.000000017 7 7 -0.000000039 0.000001682 -0.000000582 8 7 0.000000079 0.000001310 -0.000000118 9 7 -0.000000102 -0.000000724 -0.000000056 10 7 -0.000000178 -0.000003537 0.000000712 11 6 0.000000113 0.000002294 -0.000000313 12 6 0.000000373 0.000001517 0.000000351 13 6 0.000000058 0.000000606 0.000000022 14 6 -0.000000150 0.000000548 -0.000000153 15 6 0.000000254 0.000001011 0.000000179 16 6 0.000000120 0.000001357 -0.000000068 17 6 0.000000299 0.000001628 0.000000285 18 6 0.000000595 0.000001591 0.000000909 19 6 0.000000792 0.000001429 0.000001088 20 6 0.000000495 0.000001140 0.000000853 21 6 0.000000138 0.000000110 0.000000091 22 6 -0.000000233 -0.000000243 -0.000000309 23 6 -0.000000458 -0.000000696 -0.000001029 24 6 -0.000000375 -0.000000971 -0.000000427 25 6 -0.000000298 -0.000001470 -0.000000122 26 6 -0.000000453 -0.000001897 -0.000000777 27 6 -0.000000478 -0.000002211 -0.000000193 28 6 -0.000000232 -0.000002745 0.000000162 29 6 -0.000000039 -0.000002216 0.000000727 30 6 -0.000000076 -0.000001918 0.000000391 31 6 -0.000000239 -0.000003171 0.000000574 32 1 0.000000037 0.000002727 -0.000000776 33 1 0.000000500 0.000001378 0.000000851 34 1 -0.000000077 0.000001304 -0.000000637 35 1 0.000000666 0.000001642 0.000001180 36 1 0.000000164 -0.000000187 0.000000484 37 1 -0.000000731 -0.000000825 -0.000001451 38 1 -0.000000628 -0.000001699 -0.000001112 39 1 -0.000000593 -0.000002608 -0.000000692 40 1 0.000000131 -0.000002490 0.000001181 41 1 0.000000101 -0.000001523 0.000000720 42 1 0.000000242 0.000000405 0.000000475 43 1 -0.000000088 0.000000271 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000044 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= 2.27D-12 DEPred=-5.95D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.73420342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44151 0.55849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 -0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89810 -0.00000 -0.00000 -0.00001 -0.00001 -0.89812 D6 1.64379 -0.00000 -0.00000 -0.00001 -0.00001 1.64377 D7 2.86327 0.00000 -0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00001 3.13359 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 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00001 -3.13682 D19 0.00037 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 0.00000 0.00001 0.00001 0.00002 -0.82764 D21 -2.98108 0.00000 0.00001 0.00001 0.00002 -2.98106 D22 1.22518 0.00000 0.00001 0.00001 0.00002 1.22520 D23 2.30568 0.00000 0.00001 0.00002 0.00003 2.30570 D24 0.15226 0.00000 0.00001 0.00002 0.00003 0.15229 D25 -1.92466 0.00000 0.00001 0.00002 0.00003 -1.92464 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D30 1.20837 0.00000 0.00000 0.00001 0.00001 1.20838 D31 -1.29081 0.00000 0.00000 0.00001 0.00001 -1.29080 D32 -2.59490 0.00000 0.00000 0.00001 0.00001 -2.59489 D33 -2.96570 0.00000 0.00000 0.00001 0.00001 -2.96569 D34 0.81832 0.00000 0.00000 0.00001 0.00001 0.81832 D35 -0.48578 0.00000 0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 0.00000 0.00000 0.00001 0.00001 -0.86349 D37 2.92051 0.00000 0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 0.00000 0.00001 0.00001 1.61643 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55995 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00001 2.45052 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00001 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 0.00001 0.00001 0.00002 -2.86867 D48 0.28796 -0.00000 0.00000 0.00001 0.00001 0.28797 D49 -0.27983 0.00000 0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00000 0.00001 2.87682 D51 2.30127 0.00000 0.00001 0.00001 0.00002 2.30129 D52 -0.82527 0.00000 0.00001 0.00001 0.00002 -0.82525 D53 0.05979 -0.00000 -0.00001 -0.00002 -0.00002 0.05977 D54 3.06513 -0.00000 -0.00001 -0.00001 -0.00002 3.06511 D55 -2.48635 0.00000 -0.00000 -0.00001 -0.00001 -2.48636 D56 0.51899 -0.00000 -0.00000 -0.00001 -0.00001 0.51898 D57 1.22671 -0.00000 -0.00001 -0.00002 -0.00003 1.22668 D58 -2.05114 -0.00000 -0.00001 -0.00001 -0.00002 -2.05117 D59 -0.20717 -0.00000 -0.00000 -0.00000 -0.00001 -0.20718 D60 -2.55907 -0.00000 -0.00000 -0.00001 -0.00001 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00001 0.00001 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00001 -0.25173 D75 -0.11253 0.00000 -0.00000 -0.00002 -0.00003 -0.11256 D76 3.01609 -0.00000 -0.00001 -0.00002 -0.00003 3.01606 D77 1.20739 0.00000 -0.00000 -0.00002 -0.00002 1.20737 D78 -1.94717 -0.00000 -0.00000 -0.00002 -0.00003 -1.94720 D79 -2.72965 0.00000 -0.00000 -0.00002 -0.00002 -2.72967 D80 0.39897 -0.00000 -0.00000 -0.00002 -0.00002 0.39894 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D83 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13995 D84 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00083 D85 -3.11820 0.00000 0.00003 -0.00000 0.00003 -3.11818 D86 0.02439 0.00000 0.00003 -0.00001 0.00002 0.02441 D87 0.02597 0.00000 0.00003 -0.00001 0.00002 0.02599 D88 -3.11462 0.00000 0.00003 -0.00001 0.00002 -3.11461 D89 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D92 -3.13833 0.00000 0.00000 -0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 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 0.000041 0.000004 NO Predicted change in Energy=-2.069326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662832 5.297868 7.303291 2 9 0 -1.115653 7.886272 3.839781 3 9 0 3.871839 9.625140 3.880090 4 8 0 3.127811 5.625989 4.908684 5 1 0 3.270951 5.387742 3.971075 6 7 0 5.252064 7.466615 0.949506 7 7 0 4.356827 6.059006 2.460696 8 7 0 4.951662 7.099801 3.082326 9 7 0 2.052658 7.546157 8.478878 10 7 0 -0.381688 9.414884 15.449860 11 6 0 4.559874 6.325045 1.182976 12 6 0 5.477034 7.928140 2.168072 13 6 0 4.940465 7.187635 4.534589 14 6 0 3.542861 6.931911 5.064731 15 6 0 2.414119 8.001710 4.925889 16 6 0 1.062387 7.494013 4.595271 17 6 0 0.109780 8.335838 4.151037 18 6 0 0.327094 9.769084 4.247067 19 6 0 1.611719 10.168288 4.193234 20 6 0 2.643269 9.340754 4.360019 21 6 0 3.073845 7.582680 6.296110 22 6 0 2.299723 6.919830 7.366337 23 6 0 1.022774 5.519445 8.877777 24 6 0 1.327050 6.766054 9.352727 25 6 0 0.954267 7.320387 10.668130 26 6 0 0.240997 6.558372 11.603394 27 6 0 -0.105526 7.092113 12.834206 28 6 0 0.262402 8.406710 13.146000 29 6 0 0.975742 9.178360 12.222467 30 6 0 1.316729 8.633829 10.993411 31 6 0 -0.094471 8.965097 14.422105 32 1 0 4.195789 5.673648 0.401763 33 1 0 5.998586 8.836185 2.433862 34 1 0 0.841147 6.442050 4.726831 35 1 0 -0.509996 10.399729 4.541406 36 1 0 3.695220 8.382497 6.686659 37 1 0 0.469813 4.725195 9.357376 38 1 0 -0.047720 5.538382 11.374892 39 1 0 -0.657293 6.498914 13.554545 40 1 0 1.257611 10.195546 12.470321 41 1 0 1.868598 9.222113 10.270238 42 1 0 5.320245 8.165809 4.818351 43 1 0 5.591567 6.411163 4.945023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139622 0.000000 3 F 5.943340 5.282079 0.000000 4 O 2.826299 4.925283 4.195806 0.000000 5 H 3.701052 5.049969 4.280758 0.977937 0.000000 6 N 7.612925 7.005542 3.892630 4.855455 4.168501 7 N 5.593537 5.932016 3.868747 2.773198 1.977616 8 N 5.646229 6.164786 2.860032 2.972228 2.558478 9 N 2.566861 5.628063 5.364741 4.193959 5.144248 10 N 9.353955 11.733256 12.328677 11.738343 12.701265 11 C 6.848809 6.458145 4.317226 4.052207 3.211441 12 C 6.916425 6.801462 2.896112 4.281320 3.817230 13 C 4.688262 6.135749 2.740759 2.421652 2.518817 14 C 3.348993 4.910505 2.960589 1.379148 1.911668 15 C 3.677938 3.694895 2.419539 2.480665 2.911813 16 C 3.537931 2.338481 3.598083 2.802448 3.115085 17 C 4.645206 1.341892 3.986076 4.126236 4.326276 18 C 5.578214 2.406737 3.566596 5.044501 5.285700 19 C 5.778931 3.573665 2.345466 4.841785 5.065177 20 C 5.095982 4.063946 1.349293 3.786198 4.021389 21 C 2.868054 4.865964 3.262758 2.399272 3.203497 22 C 1.743664 5.003539 4.684461 2.898244 3.849465 23 C 1.713995 5.962897 7.067587 4.494022 5.398830 24 C 2.543326 6.133046 6.678329 4.928693 5.885633 25 C 3.989335 7.157594 7.739613 6.384865 7.345249 26 C 4.701210 7.992341 9.068490 7.349979 8.294775 27 C 6.077617 9.085743 10.119874 8.684347 9.636419 28 C 6.764862 9.422081 10.018468 9.154035 10.116560 29 C 6.303063 8.735723 8.842073 8.410837 9.366015 30 C 4.986522 7.592742 7.623032 7.025028 7.979302 31 C 8.198427 10.686078 11.282790 10.584797 11.547621 32 H 7.361261 6.702767 5.274276 4.631974 3.698250 33 H 7.418206 7.313777 2.690182 4.967036 4.657765 34 H 2.936403 2.588764 4.475950 2.434719 2.754393 35 H 6.195012 2.678911 4.498645 6.013080 6.304035 36 H 3.745099 5.612081 3.074441 3.328886 4.064844 37 H 2.443464 6.553622 8.098389 5.259967 6.107175 38 H 4.422869 7.964356 9.393433 7.204410 8.114972 39 H 6.775225 9.824026 11.130202 9.478393 10.416751 40 H 7.130894 9.243990 8.997312 9.030883 9.970240 41 H 4.923902 7.213945 6.708904 6.577537 7.506560 42 H 5.270358 6.515867 2.260058 3.356428 3.554594 43 H 4.715486 6.955883 3.797525 2.586100 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613572 6.142169 0.000000 10 N 15.677856 14.227924 13.666021 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810725 15.411363 12 C 1.322316 2.198671 1.340903 7.190169 14.592495 13 C 3.609396 2.432173 1.454960 4.901570 12.346218 14 C 4.488024 2.864524 2.437793 3.775501 11.376210 15 C 4.914456 3.691258 3.263631 3.600266 10.980326 16 C 5.553894 4.179592 4.191761 4.008211 11.117428 17 C 6.119512 5.106723 5.110162 4.809218 11.360866 18 C 6.358505 5.761470 5.465192 5.082047 11.230780 19 C 5.574308 5.236745 4.669577 5.043485 11.456566 20 C 4.685062 4.160959 3.461654 4.531490 11.495236 21 C 5.774451 4.321808 3.753369 2.410111 9.954336 22 C 7.084562 5.388693 5.041619 1.300413 8.874604 23 C 9.194338 7.251618 7.177809 2.308104 7.767833 24 C 9.301110 7.561716 7.250320 1.377926 6.863754 25 C 10.627516 8.973877 8.577427 2.459727 5.388565 26 C 11.808515 10.038842 9.751519 3.744387 4.831428 27 C 13.041860 11.339736 10.985189 4.881884 3.509014 28 C 13.211168 11.681256 11.179209 5.072238 2.595965 29 C 12.177711 10.791398 10.181873 4.223540 3.509220 30 C 10.850312 9.416959 8.840319 2.836811 4.832661 31 C 14.571952 13.089489 12.551230 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167726 33 H 2.153213 3.226270 2.128752 7.333263 14.507205 34 H 5.896957 4.200249 4.475865 4.094468 11.194482 35 H 7.396366 6.845232 6.545850 5.496704 10.953572 36 H 6.014775 4.867760 4.026807 2.570900 9.720118 37 H 10.053735 8.028208 8.068580 3.351863 7.735412 38 H 11.853036 9.956604 9.808084 4.102395 5.634196 39 H 13.955069 12.182299 11.894907 5.848328 3.488704 40 H 12.495274 11.265375 10.552919 4.856230 3.489182 41 H 10.070037 8.785526 8.104047 2.460015 5.650614 42 H 3.932109 3.305348 2.070268 4.945761 12.128529 43 H 4.146492 2.796512 2.086466 5.128374 12.452057 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058401 3.622724 1.516490 0.000000 15 C 4.628700 4.122185 2.682957 1.561348 0.000000 16 C 5.024207 5.056566 3.890634 2.586330 1.481297 17 C 5.714544 5.736356 4.980060 3.819934 2.453980 18 C 6.258312 5.850912 5.294311 4.365694 2.817816 19 C 5.702962 4.905120 4.481223 3.868198 2.423776 20 C 4.781367 3.851017 3.153332 2.666161 1.471652 21 C 5.471203 4.789087 2.596784 1.469616 1.577444 22 C 6.610295 6.175270 3.881242 2.615900 2.671954 23 C 8.507057 8.406092 6.082306 4.783850 4.869795 24 C 8.797185 8.378071 6.037297 4.829518 4.722866 25 C 10.196041 9.647578 7.316265 6.184644 5.963950 26 C 11.282387 10.877392 8.511697 7.334573 7.169014 27 C 12.574001 12.067739 9.713640 8.584937 8.349698 28 C 12.880820 12.162907 9.875567 8.845528 8.506712 29 C 11.952312 11.086728 8.876119 7.929050 7.529508 30 C 10.587402 9.782266 7.545815 6.557548 6.198279 31 C 14.279612 13.501047 11.237123 10.243265 9.869106 32 H 1.080357 3.137542 4.463961 4.873685 5.390912 33 H 3.152845 1.080373 2.872350 4.071648 4.444654 34 H 5.138241 5.499742 4.171002 2.766478 2.224051 35 H 7.320224 6.898260 6.326541 5.359598 3.801154 36 H 5.938961 4.878414 2.758575 2.181299 2.210550 37 H 9.279490 9.328302 7.022081 5.721890 5.844138 38 H 11.212667 10.999972 8.625066 7.392721 7.329275 39 H 13.427761 13.012472 10.638085 9.481863 9.281469 40 H 12.381028 11.361381 9.251312 8.409307 7.941592 41 H 9.910312 8.963273 6.817121 5.928363 5.508996 42 H 4.145181 2.665529 1.087004 2.177682 2.912741 43 H 3.901897 3.166353 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635655 3.735541 4.064921 3.639404 2.650409 22 C 3.088607 4.139938 4.662549 4.592865 3.875158 23 C 4.715967 5.577428 6.323519 6.625975 6.135027 24 C 4.820099 5.568083 6.007152 6.186808 5.769632 25 C 6.076303 6.649571 6.900690 7.104017 6.835706 26 C 7.117858 7.662521 8.026932 8.355887 8.122749 27 C 8.331002 8.774430 9.005126 9.331569 9.188259 28 C 8.636432 8.996537 9.002848 9.223656 9.150652 29 C 7.811444 8.161355 8.023510 8.114987 8.038975 30 C 6.503850 6.954394 6.912405 6.977391 6.801569 31 C 10.003453 10.292352 10.215455 10.439758 10.434650 32 H 5.542332 6.151405 6.820979 6.422963 5.614782 33 H 5.553303 6.154435 6.026925 4.910650 3.901643 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391690 4.383892 3.707721 2.727291 37 H 5.540320 6.346049 7.181675 7.589438 7.141490 38 H 7.142835 7.748203 8.297302 8.704365 8.420683 39 H 9.176934 9.611902 9.914242 10.307612 10.173941 40 H 8.327833 8.601541 8.286715 8.284703 8.272105 41 H 5.986781 6.428339 6.241314 6.155583 5.961953 42 H 4.316298 5.255774 5.275264 4.260734 2.959183 43 H 4.669942 5.863854 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296546 7.324843 9.051774 9.462704 10.891166 33 H 5.004233 6.456262 8.791104 8.601127 9.774762 34 H 2.957806 3.053312 4.256118 4.662617 6.006939 35 H 4.884533 5.290034 6.706018 6.302947 7.011645 36 H 1.085515 2.132785 4.487765 3.915232 4.949042 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147296 42 H 2.751386 4.143459 6.476916 6.202055 7.348226 43 H 3.088174 4.117978 6.093897 6.143282 7.421940 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912164 13.231741 13.614578 12.742871 11.368142 33 H 11.064294 12.184791 12.158872 11.007399 9.758412 34 H 6.903683 8.188303 8.664713 7.980606 6.655832 35 H 8.074137 8.937251 8.866102 7.918198 6.934241 36 H 6.279600 7.341873 7.314911 6.218853 4.926307 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083337 42 H 8.626670 9.738878 9.746259 8.644126 7.374181 43 H 8.543078 9.754987 9.981895 9.051211 7.732883 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061784 5.527230 6.130968 0.000000 35 H 9.992949 7.849643 7.017695 4.186072 0.000000 36 H 8.633557 6.862095 4.857737 3.968878 5.133730 37 H 6.629228 9.746048 9.767427 4.952517 7.506926 38 H 4.585855 11.765850 11.286068 6.767822 8.398983 39 H 2.674226 14.043829 13.169402 8.954166 9.822155 40 H 2.674246 13.218568 11.182809 8.615324 8.126119 41 H 4.599750 10.742170 8.866483 6.285998 6.313794 42 H 11.053963 5.194373 2.568139 4.800213 6.249705 43 H 11.343222 4.809712 3.514588 4.755529 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639135 2.235953 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.532980 6.343169 4.959135 4.302032 0.000000 41 H 4.108959 4.797102 4.296791 4.958086 2.482185 42 H 2.485605 7.481127 8.871677 10.715904 8.898173 43 H 3.242774 6.967332 8.596890 10.638601 9.472847 41 42 43 41 H 0.000000 42 H 6.538556 0.000000 43 H 7.079538 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276393 0.0637323 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3657274924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000033 0.000019 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2400 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1922 31. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000445 -0.000000025 -0.000001066 2 9 0.000000227 0.000002101 -0.000000031 3 9 0.000000558 0.000001088 0.000001087 4 8 -0.000000337 0.000000842 -0.000000684 5 1 -0.000000214 0.000001162 -0.000001104 6 7 0.000000158 0.000002120 0.000000239 7 7 0.000000052 0.000001669 -0.000000598 8 7 0.000000194 0.000001228 0.000000066 9 7 -0.000000116 -0.000000729 -0.000000082 10 7 -0.000000228 -0.000003594 0.000000668 11 6 0.000000181 0.000002334 -0.000000621 12 6 0.000000372 0.000001706 0.000000324 13 6 0.000000061 0.000000576 -0.000000006 14 6 0.000000101 0.000000685 -0.000000273 15 6 0.000000189 0.000000913 0.000000218 16 6 0.000000160 0.000001267 -0.000000158 17 6 0.000000362 0.000001780 0.000000184 18 6 0.000000610 0.000001643 0.000000914 19 6 0.000000600 0.000001281 0.000001311 20 6 0.000000524 0.000001118 0.000000801 21 6 -0.000000052 0.000000110 0.000000039 22 6 -0.000000067 -0.000000226 -0.000000312 23 6 -0.000000566 -0.000000763 -0.000001072 24 6 -0.000000266 -0.000001022 -0.000000428 25 6 -0.000000270 -0.000001606 -0.000000254 26 6 -0.000000526 -0.000001835 -0.000000449 27 6 -0.000000458 -0.000002528 -0.000000538 28 6 -0.000000230 -0.000002486 0.000000317 29 6 -0.000000034 -0.000002356 0.000000632 30 6 -0.000000046 -0.000001654 0.000000492 31 6 -0.000000167 -0.000003087 0.000000511 32 1 0.000000049 0.000002682 -0.000000768 33 1 0.000000537 0.000001437 0.000000831 34 1 -0.000000099 0.000001249 -0.000000623 35 1 0.000000686 0.000001631 0.000001170 36 1 0.000000147 -0.000000211 0.000000454 37 1 -0.000000681 -0.000000854 -0.000001466 38 1 -0.000000694 -0.000001702 -0.000001109 39 1 -0.000000648 -0.000002619 -0.000000693 40 1 0.000000147 -0.000002444 0.000001179 41 1 0.000000098 -0.000001551 0.000000784 42 1 0.000000244 0.000000382 0.000000457 43 1 -0.000000110 0.000000291 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000049 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= 9.55D-12 DEPred=-2.07D-11 R=-4.61D-01 Trust test=-4.61D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.31980824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60905 0.39095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 -0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01818 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00001 2.12835 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 0.00000 0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -0.89812 0.00000 0.00000 0.00001 0.00001 -0.89810 D6 1.64377 0.00000 0.00001 0.00001 0.00001 1.64379 D7 2.86325 -0.00000 0.00001 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D20 -0.82764 -0.00000 -0.00001 -0.00001 -0.00002 -0.82766 D21 -2.98106 -0.00000 -0.00001 -0.00001 -0.00002 -2.98108 D22 1.22520 -0.00000 -0.00001 -0.00001 -0.00002 1.22518 D23 2.30570 -0.00000 -0.00001 -0.00002 -0.00003 2.30568 D24 0.15229 -0.00000 -0.00001 -0.00002 -0.00003 0.15226 D25 -1.92464 -0.00000 -0.00001 -0.00002 -0.00003 -1.92467 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00000 -0.00000 -0.00001 1.20837 D31 -1.29080 0.00000 -0.00000 -0.00000 -0.00001 -1.29081 D32 -2.59489 0.00000 -0.00000 -0.00000 -0.00001 -2.59490 D33 -2.96569 -0.00000 -0.00000 -0.00000 -0.00001 -2.96569 D34 0.81832 -0.00000 -0.00000 -0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00000 -0.00001 -0.00001 -0.48578 D36 -0.86349 -0.00000 -0.00000 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00000 -0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00000 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00001 -0.03984 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00001 -0.00001 0.07448 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00001 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00001 -0.00002 -2.86869 D48 0.28797 0.00000 -0.00001 -0.00001 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00000 -0.00001 -0.00001 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 -0.00001 -0.00002 2.30127 D52 -0.82525 -0.00000 -0.00001 -0.00001 -0.00001 -0.82526 D53 0.05977 0.00000 0.00001 0.00001 0.00002 0.05979 D54 3.06511 0.00000 0.00001 0.00001 0.00002 3.06513 D55 -2.48636 -0.00000 0.00001 0.00001 0.00001 -2.48635 D56 0.51898 0.00000 0.00000 0.00001 0.00001 0.51899 D57 1.22668 0.00000 0.00001 0.00001 0.00002 1.22670 D58 -2.05117 0.00000 0.00001 0.00001 0.00002 -2.05115 D59 -0.20718 0.00000 0.00000 0.00000 0.00001 -0.20717 D60 -2.55908 0.00000 0.00000 0.00000 0.00001 -2.55907 D61 2.32200 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 -0.00000 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00000 -0.00000 -0.00001 -0.25174 D75 -0.11256 0.00000 0.00001 0.00003 0.00004 -0.11252 D76 3.01606 0.00000 0.00001 0.00003 0.00004 3.01610 D77 1.20737 0.00000 0.00001 0.00003 0.00003 1.20740 D78 -1.94720 0.00000 0.00001 0.00003 0.00004 -1.94716 D79 -2.72967 -0.00000 0.00001 0.00002 0.00003 -2.72964 D80 0.39894 0.00000 0.00001 0.00002 0.00003 0.39898 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00001 -3.13710 D83 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D84 -0.00083 -0.00000 -0.00000 -0.00000 -0.00001 -0.00084 D85 -3.11818 -0.00000 -0.00001 0.00003 0.00002 -3.11816 D86 0.02441 -0.00000 -0.00001 0.00003 0.00002 0.02443 D87 0.02599 -0.00000 -0.00001 0.00003 0.00002 0.02601 D88 -3.11461 0.00000 -0.00001 0.00004 0.00003 -3.11458 D89 -3.13903 0.00000 0.00000 0.00001 0.00001 -3.13902 D90 0.00426 0.00000 0.00000 0.00001 0.00001 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 -0.00000 -0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 -0.00001 -0.00001 3.13946 D94 -0.00162 -0.00000 -0.00000 -0.00000 -0.00001 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D112 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.712178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662900 5.297839 7.303306 2 9 0 -1.115657 7.886337 3.839895 3 9 0 3.871856 9.625134 3.880083 4 8 0 3.127813 5.625983 4.908669 5 1 0 3.270946 5.387738 3.971058 6 7 0 5.252003 7.466611 0.949472 7 7 0 4.356818 6.058983 2.460674 8 7 0 4.951652 7.099784 3.082296 9 7 0 2.052690 7.546141 8.478879 10 7 0 -0.381809 9.414922 15.449793 11 6 0 4.559835 6.325030 1.182951 12 6 0 5.476993 7.928135 2.168035 13 6 0 4.940477 7.187615 4.534559 14 6 0 3.542879 6.931899 5.064722 15 6 0 2.414147 8.001710 4.925909 16 6 0 1.062400 7.494035 4.595315 17 6 0 0.109791 8.335881 4.151125 18 6 0 0.327126 9.769123 4.247176 19 6 0 1.611754 10.168308 4.193314 20 6 0 2.643299 9.340760 4.360051 21 6 0 3.073889 7.582660 6.296115 22 6 0 2.299770 6.919808 7.366344 23 6 0 1.022829 5.519419 8.877787 24 6 0 1.327085 6.766036 9.352728 25 6 0 0.954277 7.320379 10.668120 26 6 0 0.241025 6.558356 11.603393 27 6 0 -0.105530 7.092109 12.834190 28 6 0 0.262348 8.406726 13.145962 29 6 0 0.975671 9.178383 12.222422 30 6 0 1.316690 8.633839 10.993379 31 6 0 -0.094561 8.965126 14.422051 32 1 0 4.195743 5.673630 0.401743 33 1 0 5.998537 8.836186 2.433816 34 1 0 0.841151 6.442072 4.726862 35 1 0 -0.509947 10.399773 4.541554 36 1 0 3.695278 8.382467 6.686663 37 1 0 0.469873 4.725167 9.357387 38 1 0 -0.047652 5.538351 11.374908 39 1 0 -0.657283 6.498905 13.554535 40 1 0 1.257501 10.195583 12.470258 41 1 0 1.868545 9.222130 10.270201 42 1 0 5.320268 8.165785 4.818318 43 1 0 5.591580 6.411137 4.944981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139641 0.000000 3 F 5.943352 5.282075 0.000000 4 O 2.826294 4.925293 4.195807 0.000000 5 H 3.701049 5.049998 4.280759 0.977937 0.000000 6 N 7.612913 7.005556 3.892623 4.855444 4.168488 7 N 5.593534 5.932070 3.868765 2.773197 1.977612 8 N 5.646222 6.164808 2.860038 2.972224 2.558471 9 N 2.566860 5.627995 5.364746 4.193959 5.144248 10 N 9.353954 11.733065 12.328668 11.738348 12.701267 11 C 6.848803 6.458192 4.317235 4.052200 3.211432 12 C 6.916413 6.801463 2.896098 4.281311 3.817218 13 C 4.688254 6.135758 2.740764 2.421653 2.518814 14 C 3.348990 4.910511 2.960593 1.379148 1.911669 15 C 3.677949 3.694895 2.419540 2.480664 2.911820 16 C 3.537950 2.338481 3.598080 2.802452 3.115101 17 C 4.645222 1.341892 3.986073 4.126242 4.326300 18 C 5.578226 2.406737 3.566595 5.044505 5.285721 19 C 5.778939 3.573663 2.345466 4.841785 5.065192 20 C 5.095992 4.063946 1.349293 3.786199 4.021397 21 C 2.868054 4.865957 3.262769 2.399271 3.203499 22 C 1.743664 5.003515 4.684470 2.898242 3.849466 23 C 1.713995 5.962866 7.067595 4.494019 5.398829 24 C 2.543326 6.132976 6.678334 4.928692 5.885632 25 C 3.989335 7.157485 7.739613 6.384866 7.345250 26 C 4.701210 7.992247 9.068493 7.349979 8.294775 27 C 6.077617 9.085620 10.119874 8.684349 9.636419 28 C 6.764862 9.421920 10.018462 9.154038 10.116561 29 C 6.303063 8.735547 8.842064 8.410841 9.366017 30 C 4.986522 7.592589 7.623026 7.025031 7.979303 31 C 8.198426 10.685899 11.282781 10.584801 11.547622 32 H 7.361255 6.702830 5.274290 4.631967 3.698242 33 H 7.418193 7.313757 2.690149 4.967027 4.657753 34 H 2.936427 2.588766 4.475946 2.434723 2.754407 35 H 6.195020 2.678912 4.498645 6.013081 6.304055 36 H 3.745095 5.612070 3.074459 3.328886 4.064845 37 H 2.443464 6.553596 8.098397 5.259963 6.107172 38 H 4.422870 7.964301 9.393441 7.204408 8.114971 39 H 6.775225 9.823914 11.130203 9.478393 10.416751 40 H 7.130894 9.243790 8.997298 9.030888 9.970242 41 H 4.923903 7.213781 6.708895 6.577541 7.506562 42 H 5.270353 6.515868 2.260062 3.356429 3.554591 43 H 4.715470 6.955894 3.797530 2.586104 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613579 6.142175 0.000000 10 N 15.677853 14.227934 13.666040 7.616612 0.000000 11 C 1.355292 1.320823 2.088367 7.810726 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592505 13 C 3.609396 2.432173 1.454960 4.901582 12.346253 14 C 4.488018 2.864531 2.437794 3.775503 11.376216 15 C 4.914449 3.691279 3.263635 3.600249 10.980286 16 C 5.553891 4.179624 4.191770 4.008174 11.117340 17 C 6.119523 5.106773 5.110181 4.809158 11.360717 18 C 6.358524 5.761523 5.465213 5.081980 11.230613 19 C 5.574325 5.236790 4.669595 5.043436 11.456448 20 C 4.685064 4.160990 3.461665 4.531469 11.495179 21 C 5.774448 4.321817 3.753372 2.410111 9.954338 22 C 7.084556 5.388698 5.041620 1.300413 8.874604 23 C 9.194327 7.251617 7.177807 2.308104 7.767833 24 C 9.301103 7.561720 7.250324 1.377926 6.863754 25 C 10.627510 8.973883 8.577435 2.459728 5.388565 26 C 11.808508 10.038846 9.751525 3.744388 4.831427 27 C 13.041853 11.339741 10.985198 4.881884 3.509013 28 C 13.211164 11.681265 11.179224 5.072238 2.595965 29 C 12.177708 10.791410 10.181891 4.223541 3.509220 30 C 10.850309 9.416970 8.840335 2.836811 4.832661 31 C 14.571949 13.089498 12.551247 6.476535 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167716 33 H 2.153213 3.226270 2.128753 7.333260 14.507219 34 H 5.896946 4.200271 4.475869 4.094439 11.194406 35 H 7.396389 6.845284 6.545871 5.496622 10.953357 36 H 6.014778 4.867771 4.026812 2.570908 9.720136 37 H 10.053722 8.028204 8.068576 3.351863 7.735411 38 H 11.853027 9.956605 9.808085 4.102395 5.634195 39 H 13.955061 12.182302 11.894915 5.848329 3.488703 40 H 12.495273 11.265389 10.552941 4.856231 3.489183 41 H 10.070036 8.785539 8.104065 2.460017 5.650614 42 H 3.932108 3.305349 2.070268 4.945778 12.128573 43 H 4.146497 2.796504 2.086466 5.128392 12.452115 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622717 1.516490 0.000000 15 C 4.628711 4.122173 2.682955 1.561347 0.000000 16 C 5.024226 5.056556 3.890638 2.586333 1.481298 17 C 5.714584 5.736354 4.980067 3.819938 2.453980 18 C 6.258360 5.850914 5.294316 4.365695 2.817815 19 C 5.703004 4.905120 4.481225 3.868196 2.423773 20 C 4.781391 3.851009 3.153333 2.666161 1.471652 21 C 5.471208 4.789082 2.596785 1.469617 1.577444 22 C 6.610295 6.175264 3.881244 2.615900 2.671951 23 C 8.507051 8.406084 6.082307 4.783850 4.869792 24 C 8.797182 8.378068 6.037307 4.829519 4.722852 25 C 10.196038 9.647579 7.316282 6.184647 5.963927 26 C 11.282383 10.877391 8.511711 7.334575 7.168997 27 C 12.573997 12.067741 9.713659 8.584940 8.349674 28 C 12.880818 12.162913 9.875595 8.845533 8.506677 29 C 11.952312 11.086736 8.876152 7.929055 7.529467 30 C 10.587402 9.782272 7.545843 6.557553 6.198242 31 C 14.279610 13.501055 11.237154 10.243271 9.869068 32 H 1.080357 3.137543 4.463961 4.873688 5.390929 33 H 3.152845 1.080373 2.872351 4.071638 4.444630 34 H 5.138250 5.499728 4.171005 2.766481 2.224052 35 H 7.320275 6.898263 6.326542 5.359595 3.801152 36 H 5.938969 4.878415 2.758576 2.181300 2.210550 37 H 9.279480 9.328293 7.022081 5.721889 5.844137 38 H 11.212661 10.999967 8.625072 7.392722 7.329269 39 H 13.427756 13.012472 10.638101 9.481866 9.281449 40 H 12.381029 11.361393 9.251351 8.409314 7.941544 41 H 9.910314 8.963281 6.817155 5.928369 5.508953 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901895 3.166362 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369697 1.346298 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635652 3.735533 4.064908 3.639394 2.650409 22 C 3.088596 4.139916 4.662524 4.592846 3.875154 23 C 4.715956 5.577403 6.323491 6.625956 6.135022 24 C 4.820065 5.568025 6.007089 6.186764 5.769614 25 C 6.076250 6.649483 6.900593 7.103949 6.835676 26 C 7.117816 7.662448 8.026852 8.355831 8.122726 27 C 8.330946 8.774334 9.005021 9.331495 9.188227 28 C 8.636357 8.996410 9.002706 9.223555 9.150605 29 C 7.811357 8.161212 8.023349 8.114870 8.038919 30 C 6.503772 6.954267 6.912262 6.977288 6.801520 31 C 10.003370 10.292212 10.215297 10.439646 10.434597 32 H 5.542360 6.151459 6.821042 6.423016 5.614813 33 H 5.553278 6.154413 6.026902 4.910626 3.901615 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391679 4.383875 3.707707 2.727290 37 H 5.540312 6.346029 7.181652 7.589423 7.141488 38 H 7.142814 7.748161 8.297255 8.704333 8.420673 39 H 9.176885 9.611815 9.914147 10.307546 10.173913 40 H 8.327734 8.601378 8.286527 8.284566 8.272038 41 H 5.986694 6.428199 6.241153 6.155465 5.961894 42 H 4.316296 5.255773 5.275259 4.260728 2.959178 43 H 4.669947 5.863861 6.283111 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540364 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306029 5.208857 4.267804 2.792600 29 C 6.486136 5.516873 4.957502 3.765375 2.422496 30 C 5.124160 4.130343 3.776467 2.486068 1.400826 31 C 8.830692 7.726522 6.622713 5.705708 4.230514 32 H 6.296553 7.324844 9.051766 9.462699 10.891161 33 H 5.004223 6.456254 8.791096 8.601124 9.774763 34 H 2.957806 3.053305 4.256110 4.662588 6.006894 35 H 4.884516 5.290001 6.705981 6.302867 7.011522 36 H 1.085515 2.132786 4.487766 3.915238 4.949052 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716966 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945982 6.153614 5.901477 4.635259 3.406823 41 H 4.464758 3.730821 4.045259 2.677187 2.147297 42 H 2.751388 4.143465 6.476922 6.202071 7.348250 43 H 3.088171 4.117980 6.093899 6.143297 7.421969 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912157 13.231733 13.614570 12.742864 11.368137 33 H 11.064294 12.184795 12.158881 11.007411 9.758420 34 H 6.903648 8.188255 8.664648 7.980533 6.655766 35 H 8.074033 8.937114 8.865919 7.917991 6.934059 36 H 6.279607 7.341883 7.314925 6.218872 4.926324 37 H 2.908178 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147162 1.083336 42 H 8.626689 9.738904 9.746295 8.644167 7.374218 43 H 8.543100 9.755019 9.981942 9.051265 7.732930 31 32 33 34 35 31 C 0.000000 32 H 15.026965 0.000000 33 H 13.448429 4.169070 0.000000 34 H 10.061712 5.527245 6.130944 0.000000 35 H 9.992746 7.849712 7.017673 4.186073 0.000000 36 H 8.633573 6.862105 4.857734 3.968878 5.133706 37 H 6.629228 9.746038 9.767418 4.952512 7.506894 38 H 4.585855 11.765842 11.286064 6.767806 8.398921 39 H 2.674226 14.043819 13.169405 8.954124 9.822032 40 H 2.674246 13.218562 11.182824 8.615241 8.125879 41 H 4.599750 10.742167 8.866494 6.285926 6.313594 42 H 11.054004 5.194374 2.568139 4.800212 6.249696 43 H 11.343276 4.809708 3.514602 4.755535 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639138 2.235954 0.000000 39 H 8.346272 4.693898 2.458676 0.000000 40 H 6.533002 6.343168 4.959135 4.302033 0.000000 41 H 4.108981 4.797102 4.296791 4.958086 2.482184 42 H 2.485610 7.481132 8.871688 10.715927 8.898221 43 H 3.242770 6.967331 8.596898 10.638628 9.472912 41 42 43 41 H 0.000000 42 H 6.538599 0.000000 43 H 7.079592 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276414 0.0637327 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3673005963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -0.000000 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2324 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2710 1263. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000497 -0.000000173 -0.000001154 2 9 0.000000288 0.000002061 -0.000000089 3 9 0.000000628 0.000001148 0.000001059 4 8 -0.000000158 0.000000690 -0.000001042 5 1 -0.000000253 0.000001207 -0.000000862 6 7 0.000000542 0.000002357 0.000000032 7 7 -0.000000072 0.000001710 -0.000000574 8 7 0.000000106 0.000001340 -0.000000191 9 7 -0.000000104 -0.000000696 0.000000056 10 7 -0.000000142 -0.000003546 0.000000733 11 6 0.000000061 0.000002205 -0.000000274 12 6 0.000000351 0.000001542 0.000000407 13 6 0.000000083 0.000000617 -0.000000023 14 6 -0.000000121 0.000000594 -0.000000168 15 6 0.000000221 0.000000832 0.000000178 16 6 0.000000083 0.000001354 -0.000000063 17 6 0.000000270 0.000001621 0.000000240 18 6 0.000000560 0.000001580 0.000000943 19 6 0.000000654 0.000001534 0.000001064 20 6 0.000000476 0.000001082 0.000000926 21 6 0.000000134 0.000000118 0.000000078 22 6 -0.000000247 -0.000000264 -0.000000301 23 6 -0.000000453 -0.000000666 -0.000001038 24 6 -0.000000365 -0.000000983 -0.000000459 25 6 -0.000000313 -0.000001501 -0.000000152 26 6 -0.000000447 -0.000001876 -0.000000794 27 6 -0.000000490 -0.000002259 -0.000000228 28 6 -0.000000231 -0.000002720 0.000000186 29 6 -0.000000004 -0.000002215 0.000000705 30 6 -0.000000070 -0.000001915 0.000000390 31 6 -0.000000279 -0.000003157 0.000000568 32 1 0.000000046 0.000002709 -0.000000796 33 1 0.000000501 0.000001350 0.000000836 34 1 -0.000000060 0.000001318 -0.000000629 35 1 0.000000688 0.000001627 0.000001153 36 1 0.000000187 -0.000000159 0.000000488 37 1 -0.000000717 -0.000000816 -0.000001457 38 1 -0.000000656 -0.000001694 -0.000001121 39 1 -0.000000612 -0.000002607 -0.000000696 40 1 0.000000155 -0.000002487 0.000001191 41 1 0.000000111 -0.000001527 0.000000732 42 1 0.000000236 0.000000396 0.000000485 43 1 -0.000000091 0.000000273 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000052 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 4.14D-11 DEPred=-2.71D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.80804773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43616 0.56384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 0.00000 0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01818 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12835 0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 0.00001 0.00001 3.13790 D5 -0.89810 -0.00000 -0.00001 0.00000 -0.00000 -0.89811 D6 1.64379 -0.00000 -0.00001 0.00000 -0.00000 1.64378 D7 2.86327 0.00000 -0.00001 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00001 0.00000 -0.82766 D21 -2.98108 0.00000 0.00001 -0.00001 0.00000 -2.98107 D22 1.22518 0.00000 0.00001 -0.00001 0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00001 0.00001 2.30568 D24 0.15226 0.00000 0.00001 -0.00001 0.00001 0.15227 D25 -1.92467 0.00000 0.00001 -0.00001 0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00001 -0.00000 -0.00001 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29081 0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 -0.00000 0.00000 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48578 0.00000 0.00001 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03984 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 -0.00000 -0.06958 D43 0.07448 -0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 -0.00001 0.00000 -2.86869 D48 0.28796 -0.00000 0.00001 -0.00001 0.00000 0.28796 D49 -0.27983 0.00000 0.00001 -0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30127 0.00000 0.00001 -0.00001 0.00000 2.30127 D52 -0.82526 0.00000 0.00001 -0.00001 0.00000 -0.82526 D53 0.05979 -0.00000 -0.00001 0.00001 -0.00000 0.05979 D54 3.06513 -0.00000 -0.00001 0.00001 -0.00000 3.06512 D55 -2.48635 0.00000 -0.00001 0.00001 -0.00000 -2.48635 D56 0.51899 -0.00000 -0.00001 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00001 -0.00000 1.22670 D58 -2.05115 -0.00000 -0.00001 0.00001 -0.00000 -2.05115 D59 -0.20717 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55907 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00001 -0.00000 0.00000 2.74809 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11252 -0.00000 -0.00002 -0.00001 -0.00003 -0.11255 D76 3.01610 -0.00000 -0.00002 -0.00000 -0.00003 3.01608 D77 1.20740 -0.00000 -0.00002 -0.00001 -0.00003 1.20738 D78 -1.94716 -0.00000 -0.00002 -0.00000 -0.00002 -1.94719 D79 -2.72964 -0.00000 -0.00002 -0.00001 -0.00002 -2.72967 D80 0.39898 -0.00000 -0.00002 -0.00000 -0.00002 0.39896 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00001 0.00000 0.00001 -3.13709 D83 -3.13995 -0.00000 -0.00000 -0.00001 -0.00001 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00001 -0.00000 -0.00084 D85 -3.11816 0.00000 -0.00001 -0.00007 -0.00008 -3.11824 D86 0.02443 -0.00000 -0.00001 -0.00007 -0.00008 0.02435 D87 0.02601 -0.00000 -0.00001 -0.00007 -0.00008 0.02593 D88 -3.11458 -0.00000 -0.00002 -0.00007 -0.00009 -3.11467 D89 -3.13902 -0.00000 -0.00000 -0.00000 -0.00001 -3.13903 D90 0.00426 -0.00000 -0.00000 -0.00001 -0.00001 0.00425 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D92 -3.13832 0.00000 -0.00000 -0.00001 -0.00001 -3.13833 D93 3.13946 0.00000 0.00000 0.00000 0.00001 3.13946 D94 -0.00162 0.00000 0.00000 0.00000 0.00001 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00085 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 0.00001 0.00001 3.13908 D100 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 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 0.000063 0.000004 NO Predicted change in Energy=-2.374105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297856 7.303299 2 9 0 -1.115664 7.886264 3.839837 3 9 0 3.871820 9.625144 3.880071 4 8 0 3.127828 5.625990 4.908682 5 1 0 3.270971 5.387740 3.971075 6 7 0 5.252033 7.466617 0.949489 7 7 0 4.356847 6.058992 2.460694 8 7 0 4.951662 7.099805 3.082313 9 7 0 2.052671 7.546155 8.478877 10 7 0 -0.381729 9.414899 15.449835 11 6 0 4.559875 6.325031 1.182971 12 6 0 5.477004 7.928153 2.168051 13 6 0 4.940471 7.187647 4.534576 14 6 0 3.542873 6.931913 5.064727 15 6 0 2.414125 8.001706 4.925892 16 6 0 1.062390 7.494006 4.595288 17 6 0 0.109773 8.335831 4.151078 18 6 0 0.327083 9.769078 4.247118 19 6 0 1.611706 10.168284 4.193267 20 6 0 2.643261 9.340753 4.360025 21 6 0 3.073861 7.582679 6.296110 22 6 0 2.299746 6.919825 7.366340 23 6 0 1.022807 5.519434 8.877783 24 6 0 1.327068 6.766049 9.352727 25 6 0 0.954273 7.320387 10.668125 26 6 0 0.240944 6.558394 11.603363 27 6 0 -0.105589 7.092138 12.834169 28 6 0 0.262386 8.406718 13.145985 29 6 0 0.975782 9.178346 12.222478 30 6 0 1.316780 8.633810 10.993426 31 6 0 -0.094501 8.965109 14.422084 32 1 0 4.195799 5.673620 0.401764 33 1 0 5.998535 8.836213 2.433831 34 1 0 0.841157 6.442040 4.726841 35 1 0 -0.510004 10.399717 4.541479 36 1 0 3.695234 8.382499 6.686656 37 1 0 0.469858 4.725178 9.357386 38 1 0 -0.047814 5.538420 11.374842 39 1 0 -0.657402 6.498957 13.554488 40 1 0 1.257686 10.195518 12.470347 41 1 0 1.868693 9.222079 10.270273 42 1 0 5.320245 8.165825 4.818330 43 1 0 5.591583 6.411182 4.945010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139620 0.000000 3 F 5.943346 5.282075 0.000000 4 O 2.826298 4.925292 4.195808 0.000000 5 H 3.701051 5.049992 4.280759 0.977937 0.000000 6 N 7.612917 7.005554 3.892626 4.855447 4.168492 7 N 5.593537 5.932059 3.868762 2.773198 1.977614 8 N 5.646227 6.164803 2.860037 2.972225 2.558473 9 N 2.566860 5.628029 5.364748 4.193958 5.144248 10 N 9.353955 11.733177 12.328679 11.738344 12.701266 11 C 6.848805 6.458183 4.317235 4.052202 3.211435 12 C 6.916418 6.801462 2.896101 4.281313 3.817221 13 C 4.688261 6.135756 2.740763 2.421653 2.518815 14 C 3.348993 4.910510 2.960592 1.379148 1.911669 15 C 3.677940 3.694895 2.419540 2.480664 2.911817 16 C 3.537934 2.338481 3.598081 2.802452 3.115097 17 C 4.645203 1.341892 3.986073 4.126241 4.326294 18 C 5.578208 2.406737 3.566595 5.044504 5.285717 19 C 5.778926 3.573664 2.345466 4.841786 5.065189 20 C 5.095983 4.063945 1.349293 3.786199 4.021395 21 C 2.868054 4.865959 3.262767 2.399271 3.203498 22 C 1.743664 5.003524 4.684468 2.898243 3.849466 23 C 1.713995 5.962872 7.067592 4.494021 5.398830 24 C 2.543326 6.133007 6.678335 4.928692 5.885633 25 C 3.989335 7.157540 7.739617 6.384865 7.345250 26 C 4.701210 7.992244 9.068487 7.349981 8.294776 27 C 6.077617 9.085643 10.119871 8.684349 9.636419 28 C 6.764862 9.422011 10.018471 9.154036 10.116560 29 C 6.303063 8.735691 8.842082 8.410835 9.366015 30 C 4.986522 7.592723 7.623044 7.025026 7.979302 31 C 8.198427 10.686002 11.282792 10.584797 11.547622 32 H 7.361257 6.702819 5.274289 4.631970 3.698245 33 H 7.418198 7.313760 2.690156 4.967029 4.657756 34 H 2.936411 2.588766 4.475946 2.434722 2.754402 35 H 6.195000 2.678912 4.498645 6.013080 6.304050 36 H 3.745098 5.612073 3.074454 3.328886 4.064845 37 H 2.443464 6.553601 8.098394 5.259965 6.107173 38 H 4.422870 7.964232 9.393426 7.204415 8.114974 39 H 6.775225 9.823903 11.130195 9.478396 10.416752 40 H 7.130894 9.243979 8.997326 9.030880 9.970240 41 H 4.923902 7.213965 6.708924 6.577532 7.506559 42 H 5.270359 6.515867 2.260061 3.356429 3.554592 43 H 4.715484 6.955892 3.797529 2.586104 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613577 6.142172 0.000000 10 N 15.677854 14.227930 13.666027 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810727 15.411364 12 C 1.322316 2.198671 1.340903 7.190167 14.592496 13 C 3.609396 2.432173 1.454960 4.901574 12.346228 14 C 4.488020 2.864530 2.437793 3.775502 11.376211 15 C 4.914451 3.691275 3.263634 3.600260 10.980313 16 C 5.553891 4.179617 4.191768 4.008197 11.117396 17 C 6.119522 5.106763 5.110177 4.809188 11.360804 18 C 6.358523 5.761514 5.465209 5.082010 11.230704 19 C 5.574324 5.236783 4.669592 5.043457 11.456512 20 C 4.685065 4.160984 3.461663 4.531481 11.495214 21 C 5.774449 4.321816 3.753371 2.410111 9.954336 22 C 7.084558 5.388697 5.041620 1.300413 8.874604 23 C 9.194331 7.251619 7.177809 2.308104 7.767833 24 C 9.301105 7.561720 7.250322 1.377926 6.863754 25 C 10.627512 8.973882 8.577430 2.459727 5.388565 26 C 11.808510 10.038847 9.751527 3.744388 4.831427 27 C 13.041855 11.339741 10.985197 4.881884 3.509014 28 C 13.211166 11.681262 11.179214 5.072237 2.595965 29 C 12.177710 10.791404 10.181874 4.223539 3.509220 30 C 10.850310 9.416964 8.840319 2.836809 4.832661 31 C 14.571950 13.089495 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563827 16.167726 33 H 2.153213 3.226270 2.128752 7.333258 14.507205 34 H 5.896947 4.200265 4.475866 4.094461 11.194460 35 H 7.396387 6.845275 6.545867 5.496656 10.953472 36 H 6.014778 4.867769 4.026810 2.570902 9.720122 37 H 10.053727 8.028207 8.068578 3.351863 7.735413 38 H 11.853030 9.956610 9.808095 4.102396 5.634195 39 H 13.955063 12.182304 11.894917 5.848329 3.488703 40 H 12.495274 11.265381 10.552918 4.856229 3.489182 41 H 10.070037 8.785531 8.104043 2.460014 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128544 43 H 4.146496 2.796505 2.086466 5.128379 12.452072 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622718 1.516490 0.000000 15 C 4.628709 4.122175 2.682955 1.561346 0.000000 16 C 5.024222 5.056558 3.890637 2.586332 1.481298 17 C 5.714577 5.736355 4.980065 3.819937 2.453980 18 C 6.258353 5.850915 5.294315 4.365694 2.817815 19 C 5.702998 4.905122 4.481224 3.868196 2.423774 20 C 4.781387 3.851011 3.153333 2.666161 1.471652 21 C 5.471207 4.789083 2.596784 1.469617 1.577444 22 C 6.610296 6.175265 3.881243 2.615900 2.671953 23 C 8.507054 8.406087 6.082308 4.783851 4.869792 24 C 8.797185 8.378068 6.037302 4.829519 4.722860 25 C 10.196041 9.647577 7.316271 6.184645 5.963941 26 C 11.282384 10.877393 8.511714 7.334577 7.168994 27 C 12.573999 12.067740 9.713656 8.584940 8.349678 28 C 12.880821 12.162907 9.875576 8.845529 8.506700 29 C 11.952315 11.086725 8.876119 7.929049 7.529507 30 C 10.587406 9.782263 7.545812 6.557547 6.198281 31 C 14.279613 13.501047 11.237132 10.243266 9.869093 32 H 1.080357 3.137543 4.463961 4.873688 5.390926 33 H 3.152845 1.080373 2.872351 4.071639 4.444634 34 H 5.138246 5.499729 4.171004 2.766480 2.224052 35 H 7.320267 6.898264 6.326541 5.359595 3.801153 36 H 5.938967 4.878414 2.758575 2.181299 2.210550 37 H 9.279484 9.328295 7.022082 5.721890 5.844137 38 H 11.212662 10.999975 8.625091 7.392727 7.329248 39 H 13.427757 13.012474 10.638106 9.481867 9.281443 40 H 12.381033 11.361377 9.251306 8.409305 7.941597 41 H 9.910318 8.963267 6.817108 5.928359 5.509011 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901895 3.166360 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452806 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735535 4.064910 3.639395 2.650408 22 C 3.088602 4.139924 4.662530 4.592851 3.875155 23 C 4.715958 5.577407 6.323493 6.625956 6.135022 24 C 4.820083 5.568050 6.007112 6.186780 5.769622 25 C 6.076280 6.649527 6.900637 7.103979 6.835692 26 C 7.117813 7.662444 8.026846 8.355825 8.122721 27 C 8.330957 8.774351 9.005036 9.331504 9.188230 28 C 8.636404 8.996482 9.002780 9.223608 9.150633 29 C 7.811436 8.161330 8.023474 8.114961 8.038969 30 C 6.503848 6.954379 6.912381 6.977374 6.801568 31 C 10.003423 10.292293 10.215382 10.439706 10.434629 32 H 5.542355 6.151450 6.821033 6.423009 5.614808 33 H 5.553282 6.154416 6.026907 4.910632 3.901621 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477802 4.391682 4.383878 3.707709 2.727289 37 H 5.540314 6.346032 7.181653 7.589423 7.141486 38 H 7.142775 7.748104 8.297197 8.704290 8.420646 39 H 9.176877 9.611805 9.914133 10.307534 10.173904 40 H 8.327837 8.601534 8.286699 8.284692 8.272108 41 H 5.986803 6.428358 6.241327 6.155594 5.961968 42 H 4.316296 5.255773 5.275259 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865795 3.587831 2.540365 1.475309 0.000000 26 C 6.102582 4.724581 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486133 5.516872 4.957503 3.765375 2.422496 30 C 5.124157 4.130342 3.776468 2.486068 1.400826 31 C 8.830690 7.726521 6.622713 5.705708 4.230514 32 H 6.296552 7.324845 9.051770 9.462703 10.891166 33 H 5.004225 6.456255 8.791098 8.601123 9.774759 34 H 2.957808 3.053312 4.256115 4.662608 6.006924 35 H 4.884518 5.290008 6.705983 6.302895 7.011574 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947508 38 H 6.302172 4.846381 2.716964 2.736115 2.163107 39 H 8.232911 6.871320 5.064992 4.654487 3.406367 40 H 6.945979 6.153612 5.901478 4.635259 3.406823 41 H 4.464754 3.730818 4.045260 2.677187 2.147296 42 H 2.751387 4.143462 6.476921 6.202063 7.348236 43 H 3.088171 4.117978 6.093901 6.143288 7.421950 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912158 13.231736 13.614578 12.742876 11.368148 33 H 11.064295 12.184793 12.158870 11.007393 9.758405 34 H 6.903647 8.188268 8.664694 7.980605 6.655837 35 H 8.074026 8.937133 8.866012 7.918147 6.934204 36 H 6.279608 7.341881 7.314914 6.218851 4.926304 37 H 2.908177 4.245193 5.286801 5.319343 4.321031 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626691 9.738899 9.746271 8.644128 7.374181 43 H 8.543106 9.755015 9.981909 9.051207 7.732875 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448417 4.169070 0.000000 34 H 10.061763 5.527240 6.130947 0.000000 35 H 9.992853 7.849702 7.017678 4.186073 0.000000 36 H 8.633561 6.862103 4.857734 3.968880 5.133710 37 H 6.629229 9.746042 9.767420 4.952516 7.506895 38 H 4.585855 11.765839 11.286074 6.767771 8.398851 39 H 2.674226 14.043820 13.169407 8.954120 9.822015 40 H 2.674246 13.218577 11.182800 8.615334 8.126093 41 H 4.599750 10.742181 8.866471 6.286022 6.313803 42 H 11.053977 5.194374 2.568139 4.800212 6.249697 43 H 11.343237 4.809708 3.514599 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639148 2.235951 0.000000 39 H 8.346274 4.693898 2.458676 0.000000 40 H 6.532975 6.343171 4.959135 4.302032 0.000000 41 H 4.108948 4.797105 4.296791 4.958086 2.482185 42 H 2.485608 7.481131 8.871706 10.715930 8.898168 43 H 3.242771 6.967333 8.596933 10.638639 9.472833 41 42 43 41 H 0.000000 42 H 6.538544 0.000000 43 H 7.079511 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637324 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3663520635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000035 -0.000035 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2843 2663. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000411 -0.000000066 -0.000001158 2 9 0.000000200 0.000002042 -0.000000106 3 9 0.000000582 0.000001113 0.000001076 4 8 -0.000000223 0.000000784 -0.000000890 5 1 -0.000000228 0.000001165 -0.000000968 6 7 0.000000356 0.000002225 0.000000109 7 7 -0.000000014 0.000001714 -0.000000569 8 7 0.000000134 0.000001270 -0.000000070 9 7 -0.000000103 -0.000000751 -0.000000044 10 7 -0.000000196 -0.000003571 0.000000703 11 6 0.000000145 0.000002287 -0.000000465 12 6 0.000000368 0.000001588 0.000000398 13 6 0.000000043 0.000000609 0.000000011 14 6 -0.000000044 0.000000514 -0.000000209 15 6 0.000000198 0.000000944 0.000000238 16 6 0.000000135 0.000001298 -0.000000108 17 6 0.000000384 0.000001736 0.000000295 18 6 0.000000558 0.000001561 0.000000889 19 6 0.000000656 0.000001408 0.000001149 20 6 0.000000505 0.000001151 0.000000885 21 6 0.000000031 0.000000105 0.000000043 22 6 -0.000000179 -0.000000258 -0.000000332 23 6 -0.000000507 -0.000000734 -0.000001041 24 6 -0.000000324 -0.000000980 -0.000000461 25 6 -0.000000287 -0.000001524 -0.000000162 26 6 -0.000000506 -0.000001877 -0.000000614 27 6 -0.000000450 -0.000002280 -0.000000327 28 6 -0.000000251 -0.000002649 0.000000270 29 6 -0.000000071 -0.000002307 0.000000736 30 6 -0.000000061 -0.000001797 0.000000425 31 6 -0.000000183 -0.000003138 0.000000479 32 1 0.000000032 0.000002716 -0.000000787 33 1 0.000000507 0.000001390 0.000000824 34 1 -0.000000086 0.000001319 -0.000000636 35 1 0.000000696 0.000001641 0.000001173 36 1 0.000000164 -0.000000176 0.000000475 37 1 -0.000000706 -0.000000829 -0.000001457 38 1 -0.000000647 -0.000001699 -0.000001117 39 1 -0.000000608 -0.000002618 -0.000000694 40 1 0.000000139 -0.000002472 0.000001176 41 1 0.000000099 -0.000001537 0.000000739 42 1 0.000000248 0.000000408 0.000000468 43 1 -0.000000094 0.000000275 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000022 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= -2.77D-11 DEPred=-2.37D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.51938227D-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: 0.60050 0.39950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 -0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 0.00000 -0.00001 -0.00001 2.03164 A27 2.14726 0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94779 A29 2.07656 0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08544 A33 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 0.00000 -0.00000 -0.00000 1.94956 A49 1.99277 0.00000 0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13790 0.00000 -0.00000 -0.00000 -0.00001 3.13789 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 -0.00000 0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 0.00000 0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00001 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00001 -0.00000 -3.13682 D19 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D20 -0.82766 0.00000 -0.00000 0.00002 0.00002 -0.82764 D21 -2.98107 0.00000 -0.00000 0.00002 0.00002 -2.98105 D22 1.22519 0.00000 -0.00000 0.00002 0.00002 1.22521 D23 2.30568 0.00000 -0.00000 0.00003 0.00003 2.30571 D24 0.15227 0.00000 -0.00000 0.00003 0.00002 0.15229 D25 -1.92466 0.00000 -0.00000 0.00003 0.00002 -1.92463 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 0.00000 0.00001 -3.13646 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 0.00000 -0.00001 -0.00000 -3.13971 D30 1.20837 0.00000 -0.00000 0.00001 0.00001 1.20838 D31 -1.29080 -0.00000 -0.00000 0.00001 0.00001 -1.29079 D32 -2.59490 0.00000 -0.00000 0.00001 0.00001 -2.59488 D33 -2.96569 0.00000 -0.00000 0.00001 0.00001 -2.96568 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 -0.00000 0.00001 0.00001 -0.48576 D36 -0.86350 0.00000 -0.00000 0.00001 0.00001 -0.86349 D37 2.92051 -0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03985 -0.00000 0.00000 -0.00001 -0.00001 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00001 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00001 -0.00001 2.45052 D42 -0.06958 -0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00001 0.00001 0.07449 D44 2.66975 0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39752 0.00000 -0.00000 0.00001 0.00001 -2.39752 D46 0.19774 0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86869 0.00000 -0.00000 0.00002 0.00002 -2.86867 D48 0.28796 -0.00000 -0.00000 0.00002 0.00002 0.28798 D49 -0.27983 0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 -0.00000 0.00000 0.00001 0.00001 2.87683 D51 2.30127 0.00000 -0.00000 0.00003 0.00002 2.30130 D52 -0.82526 0.00000 -0.00000 0.00002 0.00002 -0.82524 D53 0.05979 -0.00000 0.00000 -0.00003 -0.00003 0.05976 D54 3.06512 -0.00000 0.00000 -0.00003 -0.00003 3.06510 D55 -2.48635 0.00000 0.00000 -0.00002 -0.00002 -2.48637 D56 0.51898 -0.00000 0.00000 -0.00001 -0.00001 0.51897 D57 1.22670 -0.00000 0.00000 -0.00003 -0.00003 1.22667 D58 -2.05115 -0.00000 0.00000 -0.00003 -0.00003 -2.05117 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00001 -0.20718 D60 -2.55908 -0.00000 0.00000 -0.00001 -0.00001 -2.55909 D61 2.32200 0.00000 -0.00000 0.00001 0.00001 2.32201 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 0.00000 -0.00001 -0.00000 3.13370 D64 -0.21029 0.00000 0.00000 -0.00001 -0.00000 -0.21029 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91614 0.00000 -0.00000 0.00000 0.00000 2.91615 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 -0.00000 0.00001 0.00001 2.74811 D74 -0.25174 0.00000 -0.00000 0.00001 0.00001 -0.25173 D75 -0.11255 0.00000 0.00001 -0.00003 -0.00002 -0.11256 D76 3.01608 -0.00000 0.00001 -0.00003 -0.00002 3.01605 D77 1.20738 0.00000 0.00001 -0.00002 -0.00001 1.20737 D78 -1.94719 -0.00000 0.00001 -0.00003 -0.00002 -1.94720 D79 -2.72967 0.00000 0.00001 -0.00002 -0.00001 -2.72968 D80 0.39896 -0.00000 0.00001 -0.00003 -0.00002 0.39894 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 -0.00000 0.00001 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 0.00000 0.00001 -3.13995 D84 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D85 -3.11824 0.00000 0.00003 0.00004 0.00007 -3.11817 D86 0.02435 0.00000 0.00003 0.00003 0.00006 0.02442 D87 0.02593 0.00000 0.00003 0.00003 0.00006 0.02599 D88 -3.11467 0.00000 0.00003 0.00003 0.00006 -3.11461 D89 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D92 -3.13833 0.00000 0.00000 0.00000 0.00001 -3.13832 D93 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00161 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14157 D99 3.13908 -0.00000 -0.00000 -0.00000 -0.00001 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.179132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662818 5.297873 7.303289 2 9 0 -1.115648 7.886262 3.839751 3 9 0 3.871842 9.625141 3.880099 4 8 0 3.127808 5.625990 4.908686 5 1 0 3.270948 5.387743 3.971078 6 7 0 5.252073 7.466619 0.949514 7 7 0 4.356823 6.059012 2.460699 8 7 0 4.951662 7.099803 3.082332 9 7 0 2.052651 7.546159 8.478879 10 7 0 -0.381666 9.414877 15.449873 11 6 0 4.559876 6.325053 1.182980 12 6 0 5.477042 7.928140 2.168082 13 6 0 4.940462 7.187635 4.534595 14 6 0 3.542857 6.931911 5.064734 15 6 0 2.414115 8.001710 4.925887 16 6 0 1.062386 7.494011 4.595262 17 6 0 0.109781 8.335832 4.151015 18 6 0 0.327093 9.769079 4.247038 19 6 0 1.611717 10.168285 4.193215 20 6 0 2.643267 9.340753 4.360014 21 6 0 3.073836 7.582682 6.296110 22 6 0 2.299713 6.919833 7.366337 23 6 0 1.022763 5.519449 8.877776 24 6 0 1.327042 6.766057 9.352728 25 6 0 0.954265 7.320388 10.668133 26 6 0 0.241000 6.558371 11.603400 27 6 0 -0.105517 7.092110 12.834214 28 6 0 0.262413 8.406707 13.146008 29 6 0 0.975747 9.178359 12.222473 30 6 0 1.316727 8.633830 10.993413 31 6 0 -0.094454 8.965092 14.422116 32 1 0 4.195789 5.673658 0.401765 33 1 0 5.998597 8.836183 2.433874 34 1 0 0.841145 6.442048 4.726825 35 1 0 -0.510001 10.399724 4.541366 36 1 0 3.695210 8.382500 6.686659 37 1 0 0.469800 4.725200 9.357375 38 1 0 -0.047716 5.538381 11.374898 39 1 0 -0.657279 6.498910 13.554556 40 1 0 1.257616 10.195544 12.470326 41 1 0 1.868592 9.222116 10.270238 42 1 0 5.320243 8.165808 4.818359 43 1 0 5.591562 6.411161 4.945030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139624 0.000000 3 F 5.943337 5.282081 0.000000 4 O 2.826301 4.925279 4.195806 0.000000 5 H 3.701052 5.049958 4.280759 0.977937 0.000000 6 N 7.612927 7.005529 3.892632 4.855457 4.168505 7 N 5.593538 5.931995 3.868743 2.773198 1.977618 8 N 5.646231 6.164776 2.860031 2.972228 2.558480 9 N 2.566861 5.628081 5.364736 4.193959 5.144247 10 N 9.353955 11.733300 12.328674 11.738343 12.701265 11 C 6.848811 6.458125 4.317224 4.052208 3.211444 12 C 6.916427 6.801455 2.896115 4.281322 3.817233 13 C 4.688263 6.135745 2.740757 2.421652 2.518817 14 C 3.348993 4.910503 2.960587 1.379148 1.911668 15 C 3.677937 3.694894 2.419538 2.480666 2.911812 16 C 3.537930 2.338480 3.598085 2.802446 3.115080 17 C 4.645207 1.341893 3.986077 4.126233 4.326267 18 C 5.578218 2.406737 3.566596 5.044499 5.285693 19 C 5.778934 3.573666 2.345466 4.841784 5.065173 20 C 5.095981 4.063946 1.349293 3.786198 4.021387 21 C 2.868054 4.865968 3.262753 2.399272 3.203496 22 C 1.743664 5.003547 4.684456 2.898244 3.849465 23 C 1.713995 5.962911 7.067583 4.494023 5.398831 24 C 2.543326 6.133067 6.678325 4.928693 5.885633 25 C 3.989335 7.157622 7.739609 6.384865 7.345250 26 C 4.701210 7.992374 9.068487 7.349979 8.294775 27 C 6.077617 9.085781 10.119871 8.684347 9.636419 28 C 6.764862 9.422120 10.018464 9.154035 10.116560 29 C 6.303064 8.735758 8.842068 8.410836 9.366015 30 C 4.986522 7.592772 7.623027 7.025028 7.979302 31 C 8.198427 10.686120 11.282787 10.584797 11.547621 32 H 7.361262 6.702740 5.274274 4.631975 3.698252 33 H 7.418208 7.313777 2.690188 4.967038 4.657768 34 H 2.936400 2.588763 4.475952 2.434718 2.754389 35 H 6.195018 2.678911 4.498645 6.013079 6.304028 36 H 3.745100 5.612085 3.074432 3.328886 4.064843 37 H 2.443464 6.553635 8.098386 5.259968 6.107175 38 H 4.422869 7.964388 9.393431 7.204410 8.114972 39 H 6.775225 9.824067 11.130200 9.478393 10.416751 40 H 7.130894 9.244025 8.997307 9.030883 9.970240 41 H 4.923902 7.213970 6.708898 6.577537 7.506560 42 H 5.270358 6.515867 2.260056 3.356428 3.554594 43 H 4.715488 6.955878 3.797523 2.586098 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181318 6.613570 6.142167 0.000000 10 N 15.677855 14.227921 13.666017 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592492 13 C 3.609396 2.432173 1.454960 4.901568 12.346212 14 C 4.488024 2.864522 2.437793 3.775500 11.376209 15 C 4.914455 3.691252 3.263630 3.600269 10.980333 16 C 5.553891 4.179581 4.191757 4.008220 11.117445 17 C 6.119502 5.106706 5.110153 4.809234 11.360900 18 C 6.358491 5.761452 5.465182 5.082066 11.230820 19 C 5.574297 5.236730 4.669569 5.043498 11.456594 20 C 4.685057 4.160949 3.461650 4.531494 11.495246 21 C 5.774450 4.321806 3.753368 2.410110 9.954336 22 C 7.084562 5.388691 5.041619 1.300413 8.874604 23 C 9.194340 7.251618 7.177809 2.308104 7.767833 24 C 9.301110 7.561716 7.250319 1.377926 6.863754 25 C 10.627516 8.973876 8.577425 2.459727 5.388565 26 C 11.808516 10.038841 9.751517 3.744387 4.831428 27 C 13.041860 11.339735 10.985187 4.881884 3.509014 28 C 13.211168 11.681254 11.179206 5.072238 2.595965 29 C 12.177710 10.791396 10.181870 4.223540 3.509220 30 C 10.850311 9.416957 8.840317 2.836811 4.832660 31 C 14.571952 13.089487 12.551227 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167726 33 H 2.153213 3.226270 2.128752 7.333262 14.507201 34 H 5.896958 4.200243 4.475863 4.094473 11.194495 35 H 7.396351 6.845213 6.545841 5.496729 10.953626 36 H 6.014773 4.867758 4.026805 2.570898 9.720115 37 H 10.053738 8.028209 8.068581 3.351863 7.735412 38 H 11.853037 9.956604 9.808082 4.102395 5.634196 39 H 13.955070 12.182298 11.894905 5.848329 3.488704 40 H 12.495272 11.265372 10.552916 4.856230 3.489181 41 H 10.070035 8.785523 8.104044 2.460015 5.650614 42 H 3.932109 3.305348 2.070268 4.945758 12.128521 43 H 4.146492 2.796513 2.086467 5.128372 12.452048 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058400 3.622725 1.516490 0.000000 15 C 4.628695 4.122187 2.682957 1.561349 0.000000 16 C 5.024198 5.056566 3.890632 2.586329 1.481297 17 C 5.714526 5.736351 4.980057 3.819933 2.453980 18 C 6.258292 5.850905 5.294310 4.365694 2.817816 19 C 5.702946 4.905115 4.481223 3.868199 2.423777 20 C 4.781358 3.851016 3.153332 2.666161 1.471652 21 C 5.471201 4.789087 2.596784 1.469616 1.577444 22 C 6.610295 6.175270 3.881241 2.615900 2.671955 23 C 8.507059 8.406093 6.082305 4.783850 4.869796 24 C 8.797185 8.378071 6.037295 4.829517 4.722869 25 C 10.196041 9.647578 7.316261 6.184643 5.963955 26 C 11.282388 10.877391 8.511693 7.334572 7.169019 27 C 12.574001 12.067738 9.713635 8.584936 8.349704 28 C 12.880820 12.162905 9.875562 8.845527 8.506718 29 C 11.952311 11.086726 8.876115 7.929049 7.529513 30 C 10.587401 9.782264 7.545811 6.557547 6.198283 31 C 14.279611 13.501044 11.237117 10.243264 9.869113 32 H 1.080357 3.137542 4.463961 4.873684 5.390906 33 H 3.152845 1.080373 2.872349 4.071650 4.444658 34 H 5.138237 5.499744 4.171001 2.766477 2.224051 35 H 7.320202 6.898253 6.326541 5.359599 3.801155 36 H 5.938958 4.878413 2.758574 2.181298 2.210549 37 H 9.279492 9.328303 7.022080 5.721890 5.844140 38 H 11.212669 10.999971 8.625062 7.392720 7.329280 39 H 13.427762 13.012470 10.638079 9.481862 9.281476 40 H 12.381026 11.361378 9.251308 8.409306 7.941597 41 H 9.910310 8.963271 6.817118 5.928362 5.509000 42 H 4.145180 2.665529 1.087004 2.177682 2.912743 43 H 3.901898 3.166352 1.093298 2.117239 3.553363 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369700 1.346299 0.000000 20 C 2.442331 2.733514 2.358153 1.332938 0.000000 21 C 2.635655 3.735544 4.064926 3.639409 2.650410 22 C 3.088610 4.139946 4.662559 4.592872 3.875159 23 C 4.715972 5.577439 6.323531 6.625983 6.135029 24 C 4.820108 5.568100 6.007171 6.186822 5.769636 25 C 6.076315 6.649595 6.900717 7.104035 6.835713 26 C 7.117872 7.662547 8.026962 8.355907 8.122756 27 C 8.331018 8.774460 9.005160 9.331592 9.188268 28 C 8.636448 8.996568 9.002884 9.223681 9.150661 29 C 7.811458 8.161383 8.023544 8.115010 8.038983 30 C 6.503862 6.954419 6.912434 6.977411 6.801576 31 C 10.003470 10.292385 10.215493 10.439784 10.434660 32 H 5.542320 6.151382 6.820953 6.422943 5.614771 33 H 5.553306 6.154436 6.026925 4.910651 3.901647 34 H 1.082997 2.110182 3.400526 3.842312 3.432883 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477804 4.391694 4.383899 3.707726 2.727290 37 H 5.540324 6.346059 7.181686 7.589446 7.141492 38 H 7.142848 7.748227 8.297329 8.704384 8.420690 39 H 9.176950 9.611932 9.914276 10.307635 10.173950 40 H 8.327847 8.601569 8.286749 8.284726 8.272113 41 H 5.986791 6.428360 6.241340 6.155601 5.961958 42 H 4.316298 5.255775 5.275266 4.260738 2.959186 43 H 4.669940 5.863851 6.283108 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516873 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296543 7.324842 9.051776 9.462704 10.891167 33 H 5.004234 6.456263 8.791105 8.601127 9.774761 34 H 2.957805 3.053313 4.256121 4.662622 6.006947 35 H 4.884541 5.290047 6.706035 6.302973 7.011680 36 H 1.085515 2.132784 4.487765 3.915231 4.949040 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153614 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147296 42 H 2.751386 4.143458 6.476914 6.202052 7.348221 43 H 3.088175 4.117979 6.093897 6.143280 7.421936 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912166 13.231743 13.614578 12.742870 11.368141 33 H 11.064292 12.184789 12.158869 11.007397 9.758410 34 H 6.903693 8.188315 8.664725 7.980617 6.655840 35 H 8.074176 8.937295 8.866150 7.918243 6.934280 36 H 6.279598 7.341871 7.314908 6.218851 4.926305 37 H 2.908177 4.245193 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150284 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626664 9.738872 9.746252 8.644120 7.374176 43 H 8.543072 9.754980 9.981888 9.051205 7.732879 31 32 33 34 35 31 C 0.000000 32 H 15.026974 0.000000 33 H 13.448414 4.169070 0.000000 34 H 10.061797 5.527224 6.130972 0.000000 35 H 9.993001 7.849615 7.017695 4.186071 0.000000 36 H 8.633554 6.862091 4.857736 3.968878 5.133740 37 H 6.629228 9.746051 9.767428 4.952520 7.506942 38 H 4.585855 11.765852 11.286067 6.767833 8.399019 39 H 2.674226 14.043832 13.169400 8.954179 9.822201 40 H 2.674246 13.218566 11.182806 8.615334 8.126166 41 H 4.599750 10.742167 8.866481 6.286004 6.313830 42 H 11.053956 5.194373 2.568139 4.800213 6.249709 43 H 11.343214 4.809714 3.514586 4.755526 7.300730 36 37 38 39 40 36 H 0.000000 37 H 5.559841 0.000000 38 H 6.639133 2.235953 0.000000 39 H 8.346261 4.693898 2.458677 0.000000 40 H 6.532978 6.343168 4.959135 4.302032 0.000000 41 H 4.108957 4.797102 4.296791 4.958086 2.482185 42 H 2.485605 7.481126 8.871671 10.715897 8.898166 43 H 3.242777 6.967331 8.596884 10.638592 9.472842 41 42 43 41 H 0.000000 42 H 6.538552 0.000000 43 H 7.079535 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276390 0.0637322 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3654203873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000056 0.000039 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1941. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1676 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2132 425. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000470 0.000000001 -0.000001035 2 9 0.000000241 0.000002133 -0.000000003 3 9 0.000000568 0.000001086 0.000001079 4 8 -0.000000380 0.000000855 -0.000000616 5 1 -0.000000211 0.000001175 -0.000001142 6 7 0.000000141 0.000002107 0.000000319 7 7 0.000000030 0.000001650 -0.000000614 8 7 0.000000235 0.000001252 0.000000083 9 7 -0.000000101 -0.000000713 -0.000000097 10 7 -0.000000223 -0.000003592 0.000000699 11 6 0.000000172 0.000002318 -0.000000663 12 6 0.000000363 0.000001751 0.000000290 13 6 0.000000087 0.000000576 -0.000000027 14 6 0.000000148 0.000000730 -0.000000296 15 6 0.000000148 0.000000888 0.000000209 16 6 0.000000172 0.000001249 -0.000000163 17 6 0.000000344 0.000001746 0.000000141 18 6 0.000000603 0.000001690 0.000000921 19 6 0.000000643 0.000001245 0.000001362 20 6 0.000000504 0.000001097 0.000000781 21 6 -0.000000089 0.000000118 0.000000058 22 6 -0.000000031 -0.000000219 -0.000000299 23 6 -0.000000597 -0.000000775 -0.000001092 24 6 -0.000000236 -0.000001043 -0.000000419 25 6 -0.000000265 -0.000001644 -0.000000308 26 6 -0.000000542 -0.000001825 -0.000000367 27 6 -0.000000437 -0.000002543 -0.000000591 28 6 -0.000000242 -0.000002390 0.000000412 29 6 -0.000000056 -0.000002423 0.000000648 30 6 -0.000000037 -0.000001571 0.000000530 31 6 -0.000000142 -0.000003142 0.000000351 32 1 0.000000061 0.000002667 -0.000000762 33 1 0.000000548 0.000001432 0.000000828 34 1 -0.000000096 0.000001236 -0.000000614 35 1 0.000000668 0.000001635 0.000001161 36 1 0.000000150 -0.000000217 0.000000445 37 1 -0.000000674 -0.000000871 -0.000001468 38 1 -0.000000723 -0.000001711 -0.000001118 39 1 -0.000000660 -0.000002624 -0.000000710 40 1 0.000000159 -0.000002443 0.000001167 41 1 0.000000099 -0.000001556 0.000000794 42 1 0.000000240 0.000000372 0.000000459 43 1 -0.000000112 0.000000290 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000062 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= 3.00D-11 DEPred=-8.18D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.80648319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35876 0.64124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 -0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R27 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 -0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A32 2.08544 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 0.00000 0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89812 0.00000 0.00001 0.00001 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 0.00001 0.00001 1.64379 D7 2.86325 -0.00000 0.00001 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00001 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 0.00000 0.00001 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 D20 -0.82764 -0.00000 -0.00001 -0.00001 -0.00002 -0.82766 D21 -2.98105 -0.00000 -0.00001 -0.00001 -0.00002 -2.98107 D22 1.22521 -0.00000 -0.00001 -0.00001 -0.00002 1.22518 D23 2.30571 -0.00000 -0.00002 -0.00001 -0.00003 2.30568 D24 0.15229 -0.00000 -0.00002 -0.00001 -0.00003 0.15226 D25 -1.92463 -0.00000 -0.00002 -0.00001 -0.00003 -1.92466 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 0.00000 0.00001 -3.13970 D30 1.20838 -0.00000 -0.00001 -0.00000 -0.00001 1.20837 D31 -1.29079 0.00000 -0.00001 -0.00000 -0.00001 -1.29080 D32 -2.59488 0.00000 -0.00001 -0.00000 -0.00001 -2.59490 D33 -2.96568 -0.00000 -0.00001 -0.00000 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00001 -0.00000 -0.00001 0.81832 D35 -0.48576 -0.00000 -0.00001 -0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 -0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 -0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00001 -0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00001 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 -0.00000 0.00000 0.00000 0.00001 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00001 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00001 -2.39753 D46 0.19774 -0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00001 -0.00002 -2.86869 D48 0.28798 0.00000 -0.00001 -0.00000 -0.00002 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00000 -0.00001 -0.27983 D50 2.87683 0.00000 -0.00000 -0.00000 -0.00001 2.87682 D51 2.30130 -0.00000 -0.00002 -0.00001 -0.00002 2.30128 D52 -0.82524 -0.00000 -0.00001 -0.00000 -0.00002 -0.82526 D53 0.05976 0.00000 0.00002 0.00001 0.00003 0.05978 D54 3.06510 0.00000 0.00002 0.00001 0.00002 3.06512 D55 -2.48637 -0.00000 0.00001 0.00001 0.00002 -2.48635 D56 0.51897 0.00000 0.00001 0.00000 0.00001 0.51898 D57 1.22667 0.00000 0.00002 0.00001 0.00003 1.22670 D58 -2.05117 0.00000 0.00002 0.00001 0.00002 -2.05115 D59 -0.20718 0.00000 0.00001 0.00000 0.00001 -0.20718 D60 -2.55909 0.00000 0.00001 0.00000 0.00001 -2.55908 D61 2.32201 0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91615 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 -0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74811 0.00000 -0.00001 -0.00000 -0.00001 2.74809 D74 -0.25173 -0.00000 -0.00001 -0.00000 -0.00001 -0.25174 D75 -0.11256 0.00000 0.00001 0.00002 0.00003 -0.11253 D76 3.01605 0.00000 0.00001 0.00002 0.00003 3.01609 D77 1.20737 -0.00000 0.00001 0.00002 0.00003 1.20739 D78 -1.94720 0.00000 0.00001 0.00002 0.00003 -1.94717 D79 -2.72968 -0.00000 0.00001 0.00002 0.00002 -2.72965 D80 0.39894 0.00000 0.00001 0.00002 0.00003 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 -0.00001 -0.00001 -3.13709 D83 -3.13995 0.00000 -0.00001 0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00001 -0.00000 -0.00001 -0.00084 D85 -3.11817 -0.00000 -0.00004 0.00001 -0.00003 -3.11820 D86 0.02442 -0.00000 -0.00004 0.00001 -0.00003 0.02439 D87 0.02599 -0.00000 -0.00004 0.00002 -0.00003 0.02597 D88 -3.11461 0.00000 -0.00004 0.00002 -0.00002 -3.11463 D89 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 0.00000 -0.00000 0.00000 0.00000 0.00426 D91 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13832 -0.00000 -0.00001 0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 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=-4.054254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662886 5.297848 7.303303 2 9 0 -1.115659 7.886297 3.839859 3 9 0 3.871839 9.625140 3.880081 4 8 0 3.127821 5.625987 4.908676 5 1 0 3.270959 5.387739 3.971068 6 7 0 5.252017 7.466616 0.949481 7 7 0 4.356832 6.058989 2.460685 8 7 0 4.951656 7.099795 3.082305 9 7 0 2.052680 7.546148 8.478878 10 7 0 -0.381767 9.414910 15.449816 11 6 0 4.559854 6.325032 1.182962 12 6 0 5.476997 7.928145 2.168044 13 6 0 4.940474 7.187631 4.534568 14 6 0 3.542876 6.931906 5.064725 15 6 0 2.414135 8.001708 4.925901 16 6 0 1.062395 7.494020 4.595300 17 6 0 0.109782 8.335854 4.151096 18 6 0 0.327104 9.769099 4.247140 19 6 0 1.611729 10.168296 4.193287 20 6 0 2.643280 9.340757 4.360038 21 6 0 3.073874 7.582670 6.296113 22 6 0 2.299757 6.919817 7.366342 23 6 0 1.022819 5.519426 8.877786 24 6 0 1.327076 6.766043 9.352728 25 6 0 0.954275 7.320383 10.668123 26 6 0 0.240982 6.558376 11.603378 27 6 0 -0.105562 7.092124 12.834179 28 6 0 0.262368 8.406722 13.145975 29 6 0 0.975731 9.178363 12.222452 30 6 0 1.316738 8.633824 10.993405 31 6 0 -0.094529 8.965117 14.422069 32 1 0 4.195770 5.673627 0.401754 33 1 0 5.998535 8.836201 2.433825 34 1 0 0.841154 6.442055 4.726851 35 1 0 -0.509977 10.399743 4.541506 36 1 0 3.695254 8.382484 6.686660 37 1 0 0.469867 4.725172 9.357388 38 1 0 -0.047738 5.538388 11.374874 39 1 0 -0.657347 6.498933 13.554510 40 1 0 1.257600 10.195548 12.470306 41 1 0 1.868624 9.222102 10.270240 42 1 0 5.320256 8.165805 4.818325 43 1 0 5.591581 6.411160 4.944996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139633 0.000000 3 F 5.943348 5.282076 0.000000 4 O 2.826295 4.925291 4.195807 0.000000 5 H 3.701050 5.049992 4.280760 0.977937 0.000000 6 N 7.612915 7.005549 3.892625 4.855446 4.168490 7 N 5.593535 5.932060 3.868764 2.773198 1.977613 8 N 5.646224 6.164802 2.860038 2.972225 2.558472 9 N 2.566860 5.628017 5.364745 4.193959 5.144248 10 N 9.353955 11.733130 12.328671 11.738345 12.701266 11 C 6.848804 6.458181 4.317236 4.052201 3.211433 12 C 6.916415 6.801458 2.896099 4.281312 3.817220 13 C 4.688257 6.135756 2.740763 2.421653 2.518814 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677945 3.694895 2.419540 2.480664 2.911819 16 C 3.537943 2.338481 3.598081 2.802451 3.115098 17 C 4.645215 1.341892 3.986073 4.126241 4.326295 18 C 5.578219 2.406737 3.566595 5.044504 5.285717 19 C 5.778934 3.573664 2.345466 4.841785 5.065190 20 C 5.095988 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865959 3.262766 2.399271 3.203498 22 C 1.743664 5.003522 4.684467 2.898242 3.849466 23 C 1.713995 5.962874 7.067592 4.494020 5.398829 24 C 2.543326 6.132997 6.678333 4.928692 5.885633 25 C 3.989335 7.157519 7.739613 6.384866 7.345250 26 C 4.701211 7.992251 9.068488 7.349980 8.294776 27 C 6.077617 9.085637 10.119870 8.684349 9.636419 28 C 6.764862 9.421974 10.018464 9.154037 10.116561 29 C 6.303063 8.735629 8.842071 8.410837 9.366016 30 C 4.986522 7.592666 7.623033 7.025028 7.979302 31 C 8.198427 10.685959 11.282784 10.584799 11.547622 32 H 7.361256 6.702817 5.274290 4.631969 3.698244 33 H 7.418195 7.313754 2.690151 4.967028 4.657755 34 H 2.936419 2.588766 4.475947 2.434722 2.754404 35 H 6.195014 2.678912 4.498645 6.013081 6.304051 36 H 3.745097 5.612073 3.074453 3.328886 4.064845 37 H 2.443464 6.553604 8.098395 5.259964 6.107173 38 H 4.422870 7.964269 9.393431 7.204412 8.114973 39 H 6.775225 9.823914 11.130197 9.478395 10.416752 40 H 7.130894 9.243896 8.997310 9.030884 9.970241 41 H 4.923902 7.213884 6.708908 6.577536 7.506561 42 H 5.270356 6.515867 2.260060 3.356429 3.554591 43 H 4.715477 6.955892 3.797529 2.586104 2.716839 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181314 6.613578 6.142173 0.000000 10 N 15.677853 14.227932 13.666033 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190167 14.592500 13 C 3.609396 2.432173 1.454960 4.901578 12.346240 14 C 4.488018 2.864531 2.437793 3.775502 11.376213 15 C 4.914449 3.691276 3.263634 3.600255 10.980300 16 C 5.553888 4.179618 4.191768 4.008187 11.117371 17 C 6.119517 5.106764 5.110176 4.809177 11.360768 18 C 6.358517 5.761514 5.465208 5.082000 11.230667 19 C 5.574320 5.236784 4.669592 5.043450 11.456486 20 C 4.685062 4.160986 3.461663 4.531476 11.495198 21 C 5.774448 4.321816 3.753371 2.410111 9.954337 22 C 7.084556 5.388697 5.041620 1.300413 8.874604 23 C 9.194328 7.251618 7.177808 2.308104 7.767833 24 C 9.301103 7.561720 7.250322 1.377926 6.863754 25 C 10.627510 8.973882 8.577433 2.459727 5.388565 26 C 11.808509 10.038847 9.751526 3.744388 4.831427 27 C 13.041854 11.339741 10.985197 4.881884 3.509013 28 C 13.211164 11.681264 11.179219 5.072238 2.595965 29 C 12.177708 10.791406 10.181882 4.223540 3.509220 30 C 10.850309 9.416967 8.840326 2.836810 4.832661 31 C 14.571948 13.089496 12.551241 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167721 33 H 2.153213 3.226270 2.128753 7.333258 14.507211 34 H 5.896945 4.200267 4.475867 4.094450 11.194434 35 H 7.396381 6.845276 6.545866 5.496646 10.953426 36 H 6.014777 4.867770 4.026811 2.570905 9.720129 37 H 10.053724 8.028205 8.068577 3.351863 7.735412 38 H 11.853028 9.956607 9.808090 4.102396 5.634195 39 H 13.955062 12.182303 11.894916 5.848329 3.488703 40 H 12.495273 11.265385 10.552928 4.856230 3.489183 41 H 10.070036 8.785535 8.104053 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945773 12.128558 43 H 4.146497 2.796504 2.086466 5.128386 12.452093 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622717 1.516490 0.000000 15 C 4.628709 4.122173 2.682956 1.561347 0.000000 16 C 5.024221 5.056555 3.890637 2.586332 1.481298 17 C 5.714575 5.736351 4.980065 3.819937 2.453980 18 C 6.258351 5.850910 5.294315 4.365695 2.817815 19 C 5.702996 4.905117 4.481225 3.868197 2.423774 20 C 4.781387 3.851008 3.153333 2.666161 1.471652 21 C 5.471207 4.789082 2.596785 1.469617 1.577444 22 C 6.610295 6.175264 3.881244 2.615900 2.671952 23 C 8.507052 8.406085 6.082308 4.783850 4.869792 24 C 8.797183 8.378068 6.037304 4.829519 4.722856 25 C 10.196039 9.647577 7.316276 6.184646 5.963935 26 C 11.282383 10.877391 8.511712 7.334576 7.168996 27 C 12.573997 12.067740 9.713657 8.584940 8.349676 28 C 12.880819 12.162909 9.875585 8.845531 8.506689 29 C 11.952313 11.086730 8.876134 7.929052 7.529488 30 C 10.587404 9.782266 7.545827 6.557550 6.198262 31 C 14.279611 13.501050 11.237143 10.243268 9.869081 32 H 1.080357 3.137543 4.463961 4.873688 5.390926 33 H 3.152845 1.080373 2.872351 4.071638 4.444631 34 H 5.138246 5.499727 4.171004 2.766480 2.224052 35 H 7.320265 6.898259 6.326541 5.359596 3.801153 36 H 5.938967 4.878414 2.758576 2.181299 2.210550 37 H 9.279482 9.328294 7.022081 5.721889 5.844138 38 H 11.212662 10.999971 8.625082 7.392725 7.329258 39 H 13.427757 13.012473 10.638104 9.481867 9.281446 40 H 12.381031 11.361384 9.251328 8.409309 7.941572 41 H 9.910316 8.963273 6.817130 5.928364 5.508984 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901895 3.166361 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064911 3.639396 2.650408 22 C 3.088600 4.139923 4.662530 4.592851 3.875155 23 C 4.715959 5.577409 6.323497 6.625959 6.135023 24 C 4.820076 5.568042 6.007106 6.186776 5.769619 25 C 6.076267 6.649511 6.900622 7.103968 6.835685 26 C 7.117816 7.662450 8.026854 8.355831 8.122724 27 C 8.330953 8.774347 9.005034 9.331503 9.188229 28 C 8.636383 8.996452 9.002751 9.223587 9.150620 29 C 7.811400 8.161279 8.023421 8.114922 8.038946 30 C 6.503814 6.954331 6.912331 6.977337 6.801546 31 C 10.003399 10.292259 10.215348 10.439681 10.434614 32 H 5.542354 6.151448 6.821031 6.423008 5.614809 33 H 5.553278 6.154411 6.026901 4.910626 3.901616 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391681 4.383879 3.707710 2.727289 37 H 5.540315 6.346035 7.181658 7.589426 7.141488 38 H 7.142794 7.748135 8.297229 8.704313 8.420660 39 H 9.176882 9.611814 9.914145 10.307543 10.173909 40 H 8.327790 8.601465 8.286624 8.284637 8.272075 41 H 5.986753 6.428287 6.241252 6.155537 5.961934 42 H 4.316296 5.255773 5.275260 4.260729 2.959179 43 H 4.669946 5.863859 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724581 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296552 7.324844 9.051768 9.462701 10.891163 33 H 5.004224 6.456254 8.791097 8.601123 9.774760 34 H 2.957807 3.053309 4.256113 4.662599 6.006910 35 H 4.884520 5.290009 6.705988 6.302889 7.011557 36 H 1.085515 2.132785 4.487766 3.915236 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846381 2.716965 2.736115 2.163107 39 H 8.232911 6.871320 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045260 2.677187 2.147297 42 H 2.751388 4.143464 6.476921 6.202067 7.348242 43 H 3.088172 4.117979 6.093899 6.143293 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722522 32 H 11.912157 13.231734 13.614574 12.742870 11.368142 33 H 11.064294 12.184793 12.158874 11.007401 9.758411 34 H 6.903648 8.188262 8.664673 7.980572 6.655804 35 H 8.074037 8.937132 8.865977 7.918083 6.934145 36 H 6.279608 7.341882 7.314920 6.218861 4.926314 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626690 9.738902 9.746282 8.644147 7.374199 43 H 8.543104 9.755017 9.981925 9.051235 7.732901 31 32 33 34 35 31 C 0.000000 32 H 15.026969 0.000000 33 H 13.448422 4.169070 0.000000 34 H 10.061739 5.527241 6.130945 0.000000 35 H 9.992811 7.849699 7.017671 4.186073 0.000000 36 H 8.633567 6.862103 4.857733 3.968879 5.133711 37 H 6.629229 9.746040 9.767418 4.952515 7.506901 38 H 4.585855 11.765840 11.286069 6.767787 8.398890 39 H 2.674226 14.043820 13.169405 8.954122 9.822031 40 H 2.674246 13.218569 11.182811 8.615291 8.126001 41 H 4.599750 10.742174 8.866481 6.285978 6.313713 42 H 11.053990 5.194374 2.568139 4.800212 6.249698 43 H 11.343256 4.809708 3.514601 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639143 2.235953 0.000000 39 H 8.346273 4.693898 2.458676 0.000000 40 H 6.532988 6.343170 4.959135 4.302032 0.000000 41 H 4.108964 4.797104 4.296791 4.958086 2.482185 42 H 2.485609 7.481131 8.871697 10.715929 8.898193 43 H 3.242771 6.967332 8.596917 10.638634 9.472871 41 42 43 41 H 0.000000 42 H 6.538570 0.000000 43 H 7.079550 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667756128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000041 -0.000023 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2249 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2722 1299. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000488 -0.000000138 -0.000001141 2 9 0.000000306 0.000002076 -0.000000072 3 9 0.000000558 0.000001124 0.000001079 4 8 -0.000000184 0.000000714 -0.000001004 5 1 -0.000000249 0.000001202 -0.000000889 6 7 0.000000499 0.000002317 0.000000036 7 7 -0.000000055 0.000001741 -0.000000573 8 7 0.000000096 0.000001295 -0.000000155 9 7 -0.000000086 -0.000000688 0.000000025 10 7 -0.000000159 -0.000003542 0.000000746 11 6 0.000000074 0.000002215 -0.000000301 12 6 0.000000353 0.000001557 0.000000408 13 6 0.000000086 0.000000610 -0.000000036 14 6 -0.000000079 0.000000581 -0.000000172 15 6 0.000000233 0.000000891 0.000000191 16 6 0.000000095 0.000001340 -0.000000077 17 6 0.000000220 0.000001658 0.000000219 18 6 0.000000538 0.000001560 0.000000939 19 6 0.000000711 0.000001503 0.000001102 20 6 0.000000525 0.000001097 0.000000884 21 6 0.000000117 0.000000109 0.000000087 22 6 -0.000000229 -0.000000269 -0.000000320 23 6 -0.000000474 -0.000000683 -0.000001051 24 6 -0.000000359 -0.000001013 -0.000000449 25 6 -0.000000299 -0.000001511 -0.000000171 26 6 -0.000000466 -0.000001891 -0.000000719 27 6 -0.000000457 -0.000002233 -0.000000245 28 6 -0.000000246 -0.000002667 0.000000254 29 6 -0.000000052 -0.000002266 0.000000734 30 6 -0.000000068 -0.000001846 0.000000414 31 6 -0.000000233 -0.000003201 0.000000447 32 1 0.000000043 0.000002708 -0.000000794 33 1 0.000000516 0.000001370 0.000000837 34 1 -0.000000069 0.000001291 -0.000000623 35 1 0.000000684 0.000001633 0.000001151 36 1 0.000000181 -0.000000167 0.000000482 37 1 -0.000000715 -0.000000822 -0.000001459 38 1 -0.000000648 -0.000001703 -0.000001119 39 1 -0.000000599 -0.000002618 -0.000000703 40 1 0.000000144 -0.000002485 0.000001170 41 1 0.000000099 -0.000001526 0.000000726 42 1 0.000000238 0.000000397 0.000000484 43 1 -0.000000099 0.000000279 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000040 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.14D-11 DEPred=-4.05D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.60605157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57207 0.42793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 0.00000 -0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 0.00000 -0.00000 0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 -0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 -0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 -0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03164 A27 2.14726 0.00000 -0.00000 0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 -0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00001 0.00000 -0.00001 -0.89811 D6 1.64379 -0.00000 -0.00001 0.00000 -0.00001 1.64378 D7 2.86327 0.00000 -0.00001 0.00000 -0.00001 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98107 0.00000 0.00001 -0.00000 0.00001 -2.98107 D22 1.22518 0.00000 0.00001 -0.00000 0.00001 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92465 D26 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 -0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 0.00000 -0.00000 2.45052 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 -0.00000 0.00001 -2.86868 D48 0.28796 -0.00000 0.00001 -0.00000 0.00000 0.28797 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27982 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00001 -0.00000 0.00001 2.30128 D52 -0.82526 0.00000 0.00001 -0.00000 0.00001 -0.82526 D53 0.05978 -0.00000 -0.00001 0.00000 -0.00001 0.05977 D54 3.06512 -0.00000 -0.00001 0.00000 -0.00001 3.06511 D55 -2.48635 0.00000 -0.00001 0.00000 -0.00001 -2.48636 D56 0.51898 -0.00000 -0.00001 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 0.00000 -0.00001 -2.05116 D59 -0.20718 -0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 -0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 0.00000 -0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00001 0.00000 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00001 0.00000 -0.00001 3.01607 D77 1.20739 -0.00000 -0.00001 -0.00000 -0.00001 1.20738 D78 -1.94717 -0.00000 -0.00001 0.00000 -0.00001 -1.94719 D79 -2.72965 0.00000 -0.00001 -0.00000 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00001 0.00000 -0.00001 0.39895 D81 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00083 D85 -3.11820 0.00000 0.00001 0.00000 0.00002 -3.11819 D86 0.02439 0.00000 0.00001 0.00000 0.00001 0.02440 D87 0.02597 0.00000 0.00001 0.00000 0.00001 0.02598 D88 -3.11463 -0.00000 0.00001 0.00000 0.00001 -3.11461 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.316654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662858 5.297859 7.303296 2 9 0 -1.115656 7.886286 3.839820 3 9 0 3.871840 9.625140 3.880086 4 8 0 3.127815 5.625988 4.908680 5 1 0 3.270954 5.387741 3.971071 6 7 0 5.252040 7.466615 0.949494 7 7 0 4.356829 6.058997 2.460690 8 7 0 4.951659 7.099798 3.082315 9 7 0 2.052670 7.546153 8.478878 10 7 0 -0.381728 9.414896 15.449838 11 6 0 4.559863 6.325038 1.182969 12 6 0 5.477016 7.928142 2.168058 13 6 0 4.940469 7.187633 4.534578 14 6 0 3.542869 6.931908 5.064728 15 6 0 2.414127 8.001709 4.925895 16 6 0 1.062392 7.494017 4.595285 17 6 0 0.109781 8.335847 4.151067 18 6 0 0.327100 9.769092 4.247104 19 6 0 1.611725 10.168292 4.193261 20 6 0 2.643275 9.340755 4.360029 21 6 0 3.073859 7.582675 6.296112 22 6 0 2.299740 6.919823 7.366340 23 6 0 1.022795 5.519436 8.877781 24 6 0 1.327063 6.766048 9.352728 25 6 0 0.954271 7.320385 10.668127 26 6 0 0.240992 6.558373 11.603387 27 6 0 -0.105542 7.092117 12.834194 28 6 0 0.262385 8.406716 13.145988 29 6 0 0.975733 9.178362 12.222459 30 6 0 1.316731 8.633827 10.993407 31 6 0 -0.094500 8.965107 14.422087 32 1 0 4.195779 5.673637 0.401759 33 1 0 5.998560 8.836193 2.433843 34 1 0 0.841150 6.442053 4.726841 35 1 0 -0.509985 10.399738 4.541456 36 1 0 3.695238 8.382490 6.686659 37 1 0 0.469838 4.725184 9.357381 38 1 0 -0.047724 5.538383 11.374885 39 1 0 -0.657315 6.498922 13.554530 40 1 0 1.257600 10.195549 12.470312 41 1 0 1.868607 9.222110 10.270237 42 1 0 5.320251 8.165806 4.818338 43 1 0 5.591574 6.411160 4.945010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139627 0.000000 3 F 5.943344 5.282078 0.000000 4 O 2.826297 4.925287 4.195807 0.000000 5 H 3.701051 5.049980 4.280759 0.977937 0.000000 6 N 7.612920 7.005545 3.892628 4.855450 4.168495 7 N 5.593536 5.932038 3.868756 2.773198 1.977615 8 N 5.646227 6.164794 2.860035 2.972226 2.558475 9 N 2.566860 5.628040 5.364743 4.193958 5.144248 10 N 9.353954 11.733192 12.328674 11.738344 12.701266 11 C 6.848806 6.458163 4.317231 4.052204 3.211437 12 C 6.916420 6.801460 2.896106 4.281316 3.817225 13 C 4.688260 6.135752 2.740761 2.421652 2.518816 14 C 3.348992 4.910508 2.960590 1.379148 1.911669 15 C 3.677941 3.694895 2.419539 2.480665 2.911816 16 C 3.537937 2.338481 3.598082 2.802450 3.115091 17 C 4.645210 1.341892 3.986075 4.126238 4.326285 18 C 5.578216 2.406737 3.566595 5.044502 5.285708 19 C 5.778932 3.573664 2.345466 4.841785 5.065183 20 C 5.095985 4.063946 1.349293 3.786198 4.021392 21 C 2.868054 4.865962 3.262762 2.399271 3.203498 22 C 1.743664 5.003531 4.684464 2.898243 3.849465 23 C 1.713995 5.962885 7.067589 4.494021 5.398830 24 C 2.543326 6.133022 6.678331 4.928692 5.885633 25 C 3.989335 7.157556 7.739613 6.384865 7.345249 26 C 4.701210 7.992297 9.068489 7.349979 8.294775 27 C 6.077617 9.085691 10.119872 8.684348 9.636419 28 C 6.764862 9.422027 10.018466 9.154036 10.116560 29 C 6.303063 8.735674 8.842072 8.410837 9.366015 30 C 4.986522 7.592702 7.623032 7.025028 7.979302 31 C 8.198426 10.686018 11.282787 10.584798 11.547621 32 H 7.361258 6.702792 5.274284 4.631971 3.698247 33 H 7.418201 7.313765 2.690167 4.967032 4.657760 34 H 2.936411 2.588765 4.475949 2.434721 2.754398 35 H 6.195012 2.678911 4.498645 6.013080 6.304043 36 H 3.745098 5.612077 3.074447 3.328886 4.064844 37 H 2.443464 6.553612 8.098392 5.259965 6.107173 38 H 4.422869 7.964316 9.393433 7.204410 8.114972 39 H 6.775225 9.823973 11.130200 9.478393 10.416751 40 H 7.130894 9.243939 8.997310 9.030884 9.970241 41 H 4.923902 7.213910 6.708905 6.577537 7.506561 42 H 5.270357 6.515867 2.260059 3.356429 3.554592 43 H 4.715482 6.955887 3.797527 2.586102 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142171 0.000000 10 N 15.677854 14.227928 13.666027 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592498 13 C 3.609396 2.432173 1.454960 4.901574 12.346229 14 C 4.488021 2.864528 2.437793 3.775502 11.376212 15 C 4.914452 3.691267 3.263633 3.600260 10.980313 16 C 5.553891 4.179605 4.191765 4.008199 11.117399 17 C 6.119514 5.106744 5.110169 4.809198 11.360816 18 C 6.358511 5.761492 5.465200 5.082024 11.230723 19 C 5.574314 5.236764 4.669584 5.043468 11.456526 20 C 4.685062 4.160972 3.461659 4.531483 11.495217 21 C 5.774449 4.321812 3.753370 2.410111 9.954337 22 C 7.084559 5.388695 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177808 2.308104 7.767833 24 C 9.301106 7.561718 7.250321 1.377926 6.863754 25 C 10.627513 8.973880 8.577430 2.459727 5.388565 26 C 11.808512 10.038844 9.751522 3.744388 4.831427 27 C 13.041857 11.339738 10.985193 4.881884 3.509013 28 C 13.211166 11.681260 11.179214 5.072238 2.595965 29 C 12.177710 10.791403 10.181878 4.223540 3.509220 30 C 10.850310 9.416963 8.840323 2.836811 4.832660 31 C 14.571950 13.089492 12.551236 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167723 33 H 2.153213 3.226270 2.128752 7.333261 14.507208 34 H 5.896951 4.200258 4.475866 4.094460 11.194458 35 H 7.396373 6.845254 6.545858 5.496676 10.953499 36 H 6.014776 4.867765 4.026809 2.570902 9.720124 37 H 10.053729 8.028207 8.068578 3.351863 7.735411 38 H 11.853032 9.956605 9.808086 4.102395 5.634195 39 H 13.955065 12.182301 11.894911 5.848329 3.488703 40 H 12.495274 11.265380 10.552924 4.856230 3.489182 41 H 10.070037 8.785531 8.104051 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945767 12.128544 43 H 4.146494 2.796508 2.086466 5.128380 12.452075 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628704 4.122179 2.682956 1.561347 0.000000 16 C 5.024214 5.056560 3.890635 2.586331 1.481298 17 C 5.714559 5.736353 4.980063 3.819936 2.453980 18 C 6.258331 5.850911 5.294313 4.365695 2.817815 19 C 5.702980 4.905119 4.481224 3.868197 2.423775 20 C 4.781377 3.851013 3.153333 2.666161 1.471652 21 C 5.471205 4.789085 2.596785 1.469616 1.577444 22 C 6.610295 6.175267 3.881243 2.615900 2.671953 23 C 8.507055 8.406089 6.082307 4.783850 4.869793 24 C 8.797184 8.378069 6.037301 4.829518 4.722861 25 C 10.196040 9.647578 7.316271 6.184645 5.963943 26 C 11.282385 10.877391 8.511704 7.334574 7.169005 27 C 12.573999 12.067739 9.713648 8.584938 8.349687 28 C 12.880820 12.162909 9.875576 8.845529 8.506700 29 C 11.952313 11.086729 8.876127 7.929051 7.529498 30 C 10.587403 9.782267 7.545822 6.557549 6.198270 31 C 14.279612 13.501048 11.237133 10.243267 9.869094 32 H 1.080357 3.137543 4.463961 4.873687 5.390919 33 H 3.152845 1.080373 2.872350 4.071643 4.444643 34 H 5.138244 5.499734 4.171004 2.766479 2.224052 35 H 7.320244 6.898259 6.326541 5.359597 3.801154 36 H 5.938964 4.878414 2.758575 2.181299 2.210550 37 H 9.279486 9.328298 7.022081 5.721890 5.844138 38 H 11.212664 10.999971 8.625073 7.392723 7.329267 39 H 13.427759 13.012472 10.638094 9.481865 9.281458 40 H 12.381030 11.361383 9.251321 8.409308 7.941581 41 H 9.910314 8.963273 6.817127 5.928364 5.508989 42 H 4.145181 2.665529 1.087004 2.177682 2.912740 43 H 3.901896 3.166357 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735538 4.064916 3.639400 2.650409 22 C 3.088604 4.139930 4.662540 4.592858 3.875156 23 C 4.715963 5.577418 6.323507 6.625966 6.135024 24 C 4.820088 5.568062 6.007129 6.186792 5.769625 25 C 6.076285 6.649541 6.900656 7.103993 6.835696 26 C 7.117838 7.662487 8.026895 8.355860 8.122737 27 C 8.330978 8.774390 9.005082 9.331537 9.188245 28 C 8.636408 8.996495 9.002799 9.223621 9.150636 29 C 7.811421 8.161316 8.023464 8.114953 8.038960 30 C 6.503830 6.954361 6.912366 6.977363 6.801557 31 C 10.003426 10.292305 10.215401 10.439719 10.434632 32 H 5.542343 6.151427 6.821005 6.422986 5.614795 33 H 5.553290 6.154423 6.026913 4.910638 3.901630 34 H 1.082997 2.110183 3.400527 3.842311 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331278 36 H 3.477802 4.391686 4.383885 3.707715 2.727290 37 H 5.540317 6.346041 7.181665 7.589431 7.141489 38 H 7.142817 7.748172 8.297269 8.704341 8.420672 39 H 9.176909 9.611860 9.914196 10.307579 10.173926 40 H 8.327810 8.601501 8.286667 8.284667 8.272089 41 H 5.986765 6.428310 6.241279 6.155557 5.961942 42 H 4.316297 5.255774 5.275262 4.260732 2.959181 43 H 4.669944 5.863857 6.283109 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296549 7.324844 9.051771 9.462703 10.891165 33 H 5.004228 6.456258 8.791101 8.601125 9.774761 34 H 2.957806 3.053310 4.256116 4.662608 6.006924 35 H 4.884527 5.290022 6.706003 6.302918 7.011601 36 H 1.085515 2.132785 4.487766 3.915234 4.949045 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476919 6.202061 7.348234 43 H 3.088173 4.117979 6.093899 6.143287 7.421950 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455451 3.722521 32 H 11.912161 13.231738 13.614576 12.742870 11.368142 33 H 11.064294 12.184792 12.158874 11.007401 9.758412 34 H 6.903666 8.188283 8.664693 7.980588 6.655817 35 H 8.074089 8.937193 8.866040 7.918139 6.934191 36 H 6.279604 7.341877 7.314915 6.218858 4.926311 37 H 2.908177 4.245192 5.286800 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626680 9.738890 9.746271 8.644137 7.374191 43 H 8.543090 9.755002 9.981911 9.051224 7.732893 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448420 4.169070 0.000000 34 H 10.061761 5.527236 6.130956 0.000000 35 H 9.992880 7.849671 7.017683 4.186072 0.000000 36 H 8.633562 6.862099 4.857735 3.968879 5.133721 37 H 6.629228 9.746044 9.767423 4.952516 7.506913 38 H 4.585855 11.765845 11.286068 6.767807 8.398941 39 H 2.674226 14.043824 13.169404 8.954145 9.822096 40 H 2.674246 13.218568 11.182811 8.615306 8.126057 41 H 4.599750 10.742172 8.866483 6.285986 6.313750 42 H 11.053977 5.194374 2.568139 4.800212 6.249702 43 H 11.343239 4.809710 3.514595 4.755531 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639139 2.235953 0.000000 39 H 8.346268 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108962 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871686 10.715916 8.898184 43 H 3.242773 6.967332 8.596902 10.638616 9.472861 41 42 43 41 H 0.000000 42 H 6.538565 0.000000 43 H 7.079546 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276400 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3662790441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000019 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3301 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2460 2403. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000431 -0.000000141 -0.000001115 2 9 0.000000269 0.000002098 -0.000000039 3 9 0.000000547 0.000001096 0.000001046 4 8 -0.000000249 0.000000740 -0.000000891 5 1 -0.000000240 0.000001180 -0.000000959 6 7 0.000000269 0.000002290 0.000000113 7 7 0.000000097 0.000001646 -0.000000587 8 7 0.000000142 0.000001273 -0.000000046 9 7 -0.000000183 -0.000000720 -0.000000020 10 7 -0.000000235 -0.000003564 0.000000650 11 6 0.000000113 0.000002249 -0.000000436 12 6 0.000000351 0.000001627 0.000000380 13 6 0.000000089 0.000000588 -0.000000023 14 6 -0.000000015 0.000000636 -0.000000253 15 6 0.000000251 0.000000864 0.000000201 16 6 0.000000128 0.000001306 -0.000000158 17 6 0.000000256 0.000001699 0.000000229 18 6 0.000000599 0.000001632 0.000000944 19 6 0.000000657 0.000001392 0.000001215 20 6 0.000000504 0.000001158 0.000000840 21 6 0.000000057 0.000000125 0.000000039 22 6 -0.000000155 -0.000000238 -0.000000288 23 6 -0.000000490 -0.000000695 -0.000001030 24 6 -0.000000309 -0.000000981 -0.000000436 25 6 -0.000000274 -0.000001556 -0.000000191 26 6 -0.000000469 -0.000001848 -0.000000667 27 6 -0.000000533 -0.000002513 -0.000000433 28 6 -0.000000225 -0.000002626 0.000000174 29 6 0.000000054 -0.000002218 0.000000572 30 6 -0.000000035 -0.000001841 0.000000424 31 6 -0.000000238 -0.000003042 0.000000777 32 1 0.000000040 0.000002705 -0.000000780 33 1 0.000000501 0.000001410 0.000000835 34 1 -0.000000079 0.000001276 -0.000000637 35 1 0.000000692 0.000001617 0.000001198 36 1 0.000000167 -0.000000180 0.000000483 37 1 -0.000000687 -0.000000840 -0.000001471 38 1 -0.000000677 -0.000001677 -0.000001101 39 1 -0.000000659 -0.000002604 -0.000000678 40 1 0.000000149 -0.000002450 0.000001203 41 1 0.000000113 -0.000001548 0.000000783 42 1 0.000000244 0.000000394 0.000000474 43 1 -0.000000106 0.000000282 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000059 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.86D-11 DEPred=-1.32D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.61874189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33447 0.66553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 0.00000 0.00000 3.29505 R2 3.23898 0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 -0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 0.00000 0.00000 2.79925 R24 2.78102 0.00000 0.00000 0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 0.00000 0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 0.00000 0.00000 0.00000 0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 -0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A30 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 -0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 0.00000 0.00000 -0.00000 0.00000 -0.89811 D6 1.64378 0.00000 0.00000 -0.00000 0.00000 1.64378 D7 2.86326 -0.00000 0.00000 -0.00000 0.00000 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00001 0.00000 -0.00000 -0.82765 D21 -2.98107 -0.00000 -0.00001 0.00000 -0.00000 -2.98107 D22 1.22519 -0.00000 -0.00001 0.00000 -0.00000 1.22519 D23 2.30569 -0.00000 -0.00001 0.00001 -0.00000 2.30569 D24 0.15227 -0.00000 -0.00001 0.00001 -0.00000 0.15227 D25 -1.92465 -0.00000 -0.00001 0.00001 -0.00000 -1.92465 D26 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20837 0.00000 -0.00000 0.00000 -0.00000 1.20837 D31 -1.29080 0.00000 -0.00000 0.00000 -0.00000 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00000 -0.00000 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00000 -0.00000 0.81832 D35 -0.48577 0.00000 -0.00000 0.00000 -0.00000 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 -0.00000 0.00000 -0.00000 2.92051 D38 1.61642 0.00000 -0.00000 0.00000 -0.00000 1.61642 D39 -0.03985 0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 -0.00000 -0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00000 -0.00000 -2.86869 D48 0.28797 -0.00000 -0.00000 0.00000 -0.00000 0.28796 D49 -0.27982 -0.00000 -0.00000 0.00000 -0.00000 -0.27983 D50 2.87682 0.00000 -0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00000 -0.00000 2.30128 D52 -0.82526 -0.00000 -0.00000 0.00000 -0.00000 -0.82526 D53 0.05977 0.00000 0.00001 -0.00000 0.00000 0.05978 D54 3.06511 0.00000 0.00000 -0.00000 0.00000 3.06512 D55 -2.48636 0.00000 0.00000 -0.00000 0.00000 -2.48636 D56 0.51898 0.00000 0.00000 -0.00000 0.00000 0.51898 D57 1.22669 0.00000 0.00001 -0.00000 0.00001 1.22669 D58 -2.05116 0.00000 0.00001 -0.00000 0.00000 -2.05115 D59 -0.20718 -0.00000 0.00000 -0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00000 0.00000 -2.55908 D61 2.32200 -0.00000 -0.00000 0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 0.00000 0.00000 0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00000 -0.00000 2.74810 D74 -0.25174 0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11254 0.00000 0.00001 -0.00000 0.00001 -0.11254 D76 3.01607 0.00000 0.00001 -0.00000 0.00001 3.01608 D77 1.20738 0.00000 0.00001 -0.00000 0.00001 1.20739 D78 -1.94719 0.00000 0.00001 -0.00000 0.00001 -1.94718 D79 -2.72966 -0.00000 0.00001 -0.00000 0.00001 -2.72966 D80 0.39895 0.00000 0.00001 -0.00000 0.00001 0.39896 D81 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D85 -3.11819 -0.00000 -0.00001 -0.00000 -0.00001 -3.11820 D86 0.02440 -0.00000 -0.00001 -0.00000 -0.00001 0.02439 D87 0.02598 -0.00000 -0.00001 -0.00000 -0.00001 0.02597 D88 -3.11461 -0.00000 -0.00001 -0.00001 -0.00001 -3.11463 D89 -3.13903 0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 0.00000 -0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D92 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.270174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297853 7.303300 2 9 0 -1.115659 7.886286 3.839839 3 9 0 3.871836 9.625140 3.880080 4 8 0 3.127819 5.625987 4.908679 5 1 0 3.270957 5.387740 3.971070 6 7 0 5.252034 7.466616 0.949489 7 7 0 4.356829 6.058997 2.460687 8 7 0 4.951658 7.099799 3.082311 9 7 0 2.052673 7.546152 8.478877 10 7 0 -0.381741 9.414902 15.449829 11 6 0 4.559860 6.325038 1.182965 12 6 0 5.477011 7.928144 2.168052 13 6 0 4.940471 7.187634 4.534574 14 6 0 3.542872 6.931908 5.064727 15 6 0 2.414130 8.001708 4.925897 16 6 0 1.062393 7.494016 4.595292 17 6 0 0.109780 8.335846 4.151081 18 6 0 0.327099 9.769092 4.247120 19 6 0 1.611723 10.168291 4.193271 20 6 0 2.643274 9.340755 4.360031 21 6 0 3.073865 7.582673 6.296112 22 6 0 2.299747 6.919821 7.366341 23 6 0 1.022806 5.519432 8.877783 24 6 0 1.327068 6.766046 9.352727 25 6 0 0.954272 7.320385 10.668125 26 6 0 0.240981 6.558378 11.603380 27 6 0 -0.105556 7.092123 12.834185 28 6 0 0.262379 8.406718 13.145982 29 6 0 0.975739 9.178360 12.222459 30 6 0 1.316740 8.633824 10.993408 31 6 0 -0.094510 8.965112 14.422080 32 1 0 4.195776 5.673636 0.401756 33 1 0 5.998554 8.836196 2.433836 34 1 0 0.841153 6.442051 4.726847 35 1 0 -0.509986 10.399736 4.541479 36 1 0 3.695244 8.382488 6.686659 37 1 0 0.469853 4.725178 9.357385 38 1 0 -0.047743 5.538391 11.374874 39 1 0 -0.657340 6.498932 13.554516 40 1 0 1.257613 10.195544 12.470314 41 1 0 1.868625 9.222103 10.270243 42 1 0 5.320252 8.165809 4.818333 43 1 0 5.591578 6.411163 4.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139628 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701051 5.049985 4.280758 0.977937 0.000000 6 N 7.612920 7.005553 3.892626 4.855450 4.168494 7 N 5.593536 5.932046 3.868755 2.773197 1.977614 8 N 5.646226 6.164799 2.860035 2.972226 2.558475 9 N 2.566861 5.628027 5.364745 4.193959 5.144248 10 N 9.353955 11.733165 12.328674 11.738345 12.701266 11 C 6.848806 6.458173 4.317230 4.052203 3.211436 12 C 6.916420 6.801465 2.896104 4.281315 3.817224 13 C 4.688259 6.135754 2.740762 2.421653 2.518816 14 C 3.348992 4.910508 2.960592 1.379148 1.911669 15 C 3.677943 3.694895 2.419540 2.480665 2.911816 16 C 3.537939 2.338481 3.598081 2.802451 3.115094 17 C 4.645211 1.341892 3.986074 4.126240 4.326289 18 C 5.578217 2.406737 3.566595 5.044503 5.285712 19 C 5.778933 3.573664 2.345466 4.841785 5.065185 20 C 5.095986 4.063946 1.349293 3.786198 4.021393 21 C 2.868054 4.865960 3.262765 2.399271 3.203498 22 C 1.743664 5.003525 4.684467 2.898243 3.849466 23 C 1.713995 5.962878 7.067591 4.494021 5.398830 24 C 2.543326 6.133008 6.678333 4.928693 5.885633 25 C 3.989335 7.157537 7.739614 6.384866 7.345250 26 C 4.701210 7.992269 9.068489 7.349980 8.294776 27 C 6.077617 9.085662 10.119872 8.684349 9.636419 28 C 6.764862 9.422003 10.018467 9.154037 10.116561 29 C 6.303063 8.735657 8.842074 8.410837 9.366016 30 C 4.986522 7.592689 7.623035 7.025029 7.979302 31 C 8.198427 10.685992 11.282788 10.584799 11.547622 32 H 7.361258 6.702804 5.274282 4.631971 3.698246 33 H 7.418200 7.313768 2.690165 4.967032 4.657759 34 H 2.936414 2.588765 4.475947 2.434721 2.754400 35 H 6.195012 2.678912 4.498645 6.013080 6.304046 36 H 3.745098 5.612075 3.074452 3.328886 4.064845 37 H 2.443464 6.553606 8.098394 5.259965 6.107174 38 H 4.422870 7.964283 9.393432 7.204412 8.114973 39 H 6.775225 9.823938 11.130199 9.478395 10.416752 40 H 7.130894 9.243927 8.997314 9.030884 9.970241 41 H 4.923902 7.213906 6.708910 6.577536 7.506560 42 H 5.270357 6.515867 2.260060 3.356429 3.554592 43 H 4.715480 6.955890 3.797528 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613575 6.142172 0.000000 10 N 15.677854 14.227929 13.666029 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190169 14.592499 13 C 3.609396 2.432173 1.454960 4.901576 12.346233 14 C 4.488021 2.864528 2.437794 3.775502 11.376212 15 C 4.914453 3.691269 3.263633 3.600258 10.980308 16 C 5.553894 4.179609 4.191767 4.008192 11.117387 17 C 6.119521 5.106751 5.110173 4.809186 11.360795 18 C 6.358519 5.761499 5.465204 5.082011 11.230699 19 C 5.574319 5.236770 4.669587 5.043459 11.456509 20 C 4.685064 4.160975 3.461660 4.531480 11.495209 21 C 5.774450 4.321813 3.753370 2.410111 9.954337 22 C 7.084559 5.388696 5.041620 1.300413 8.874604 23 C 9.194333 7.251618 7.177809 2.308104 7.767833 24 C 9.301107 7.561719 7.250322 1.377926 6.863754 25 C 10.627513 8.973880 8.577431 2.459727 5.388565 26 C 11.808512 10.038845 9.751524 3.744388 4.831427 27 C 13.041857 11.339739 10.985195 4.881884 3.509013 28 C 13.211166 11.681261 11.179216 5.072238 2.595965 29 C 12.177710 10.791403 10.181878 4.223540 3.509220 30 C 10.850311 9.416964 8.840324 2.836810 4.832661 31 C 14.571951 13.089493 12.551237 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167722 33 H 2.153213 3.226270 2.128752 7.333261 14.507210 34 H 5.896952 4.200261 4.475867 4.094454 11.194448 35 H 7.396381 6.845261 6.545862 5.496659 10.953467 36 H 6.014777 4.867766 4.026809 2.570904 9.720125 37 H 10.053729 8.028206 8.068578 3.351863 7.735412 38 H 11.853032 9.956607 9.808089 4.102395 5.634195 39 H 13.955065 12.182302 11.894914 5.848329 3.488703 40 H 12.495274 11.265381 10.552925 4.856230 3.489182 41 H 10.070037 8.785531 8.104050 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945769 12.128548 43 H 4.146494 2.796508 2.086466 5.128383 12.452082 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537056 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122179 2.682956 1.561347 0.000000 16 C 5.024218 5.056562 3.890636 2.586332 1.481298 17 C 5.714567 5.736357 4.980064 3.819936 2.453980 18 C 6.258340 5.850915 5.294314 4.365695 2.817815 19 C 5.702986 4.905122 4.481224 3.868197 2.423774 20 C 4.781380 3.851013 3.153333 2.666161 1.471652 21 C 5.471206 4.789085 2.596784 1.469617 1.577444 22 C 6.610296 6.175267 3.881243 2.615900 2.671952 23 C 8.507054 8.406089 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037302 4.829519 4.722859 25 C 10.196040 9.647579 7.316273 6.184645 5.963939 26 C 11.282385 10.877393 8.511709 7.334575 7.169000 27 C 12.573999 12.067741 9.713653 8.584939 8.349681 28 C 12.880820 12.162910 9.875579 8.845530 8.506696 29 C 11.952313 11.086730 8.876129 7.929051 7.529495 30 C 10.587403 9.782267 7.545822 6.557549 6.198268 31 C 14.279611 13.501050 11.237136 10.243267 9.869089 32 H 1.080357 3.137543 4.463961 4.873687 5.390921 33 H 3.152845 1.080373 2.872350 4.071643 4.444641 34 H 5.138246 5.499735 4.171004 2.766479 2.224052 35 H 7.320254 6.898264 6.326541 5.359596 3.801153 36 H 5.938965 4.878415 2.758575 2.181299 2.210550 37 H 9.279485 9.328297 7.022081 5.721889 5.844138 38 H 11.212664 10.999973 8.625079 7.392724 7.329260 39 H 13.427758 13.012474 10.638099 9.481866 9.281451 40 H 12.381030 11.361383 9.251321 8.409308 7.941580 41 H 9.910315 8.963273 6.817125 5.928363 5.508990 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166357 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735536 4.064913 3.639398 2.650409 22 C 3.088601 4.139925 4.662534 4.592854 3.875156 23 C 4.715960 5.577412 6.323501 6.625963 6.135024 24 C 4.820081 5.568051 6.007116 6.186784 5.769622 25 C 6.076276 6.649526 6.900639 7.103981 6.835691 26 C 7.117824 7.662465 8.026871 8.355844 8.122730 27 C 8.330964 8.774367 9.005056 9.331519 9.188237 28 C 8.636397 8.996475 9.002777 9.223606 9.150630 29 C 7.811414 8.161302 8.023449 8.114943 8.038956 30 C 6.503825 6.954350 6.912353 6.977355 6.801554 31 C 10.003414 10.292285 10.215378 10.439703 10.434625 32 H 5.542348 6.151436 6.821015 6.422993 5.614799 33 H 5.553290 6.154425 6.026915 4.910639 3.901629 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391683 4.383882 3.707713 2.727290 37 H 5.540315 6.346036 7.181660 7.589428 7.141488 38 H 7.142801 7.748146 8.297241 8.704323 8.420664 39 H 9.176893 9.611833 9.914166 10.307559 10.173916 40 H 8.327805 8.601491 8.286655 8.284660 8.272087 41 H 5.986765 6.428307 6.241274 6.155555 5.961943 42 H 4.316297 5.255774 5.275261 4.260730 2.959180 43 H 4.669945 5.863858 6.283110 5.524524 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124158 4.130342 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324844 9.051771 9.462702 10.891164 33 H 5.004228 6.456258 8.791101 8.601126 9.774762 34 H 2.957806 3.053308 4.256113 4.662602 6.006917 35 H 4.884523 5.290014 6.705994 6.302902 7.011579 36 H 1.085515 2.132785 4.487766 3.915235 4.949046 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945980 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045259 2.677187 2.147296 42 H 2.751387 4.143462 6.476920 6.202063 7.348237 43 H 3.088172 4.117979 6.093899 6.143290 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231736 13.614575 12.742870 11.368142 33 H 11.064296 12.184794 12.158875 11.007401 9.758413 34 H 6.903655 8.188271 8.664684 7.980583 6.655813 35 H 8.074059 8.937160 8.866011 7.918118 6.934174 36 H 6.279606 7.341879 7.314917 6.218858 4.926311 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626685 9.738895 9.746274 8.644139 7.374192 43 H 8.543098 9.755010 9.981916 9.051226 7.732894 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448422 4.169070 0.000000 34 H 10.061752 5.527239 6.130956 0.000000 35 H 9.992849 7.849683 7.017685 4.186072 0.000000 36 H 8.633564 6.862100 4.857735 3.968878 5.133716 37 H 6.629229 9.746043 9.767422 4.952515 7.506906 38 H 4.585855 11.765843 11.286071 6.767792 8.398907 39 H 2.674226 14.043822 13.169406 8.954131 9.822058 40 H 2.674246 13.218569 11.182810 8.615303 8.126040 41 H 4.599750 10.742172 8.866482 6.285986 6.313742 42 H 11.053981 5.194374 2.568139 4.800212 6.249699 43 H 11.343245 4.809710 3.514595 4.755532 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639142 2.235952 0.000000 39 H 8.346271 4.693898 2.458676 0.000000 40 H 6.532984 6.343169 4.959135 4.302032 0.000000 41 H 4.108961 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871693 10.715922 8.898184 43 H 3.242772 6.967332 8.596912 10.638627 9.472860 41 42 43 41 H 0.000000 42 H 6.538563 0.000000 43 H 7.079542 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664801398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000014 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1921 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2854 1776. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000456 -0.000000063 -0.000001118 2 9 0.000000210 0.000002071 -0.000000072 3 9 0.000000586 0.000001111 0.000001085 4 8 -0.000000268 0.000000784 -0.000000817 5 1 -0.000000224 0.000001178 -0.000001007 6 7 0.000000322 0.000002206 0.000000184 7 7 -0.000000026 0.000001681 -0.000000596 8 7 0.000000172 0.000001294 -0.000000028 9 7 -0.000000100 -0.000000745 -0.000000047 10 7 -0.000000188 -0.000003582 0.000000697 11 6 0.000000135 0.000002282 -0.000000506 12 6 0.000000370 0.000001636 0.000000348 13 6 0.000000066 0.000000596 -0.000000006 14 6 0.000000008 0.000000609 -0.000000248 15 6 0.000000157 0.000000921 0.000000221 16 6 0.000000152 0.000001295 -0.000000109 17 6 0.000000386 0.000001701 0.000000231 18 6 0.000000598 0.000001635 0.000000898 19 6 0.000000669 0.000001326 0.000001217 20 6 0.000000458 0.000001137 0.000000839 21 6 0.000000005 0.000000124 0.000000057 22 6 -0.000000130 -0.000000236 -0.000000308 23 6 -0.000000538 -0.000000737 -0.000001053 24 6 -0.000000288 -0.000000992 -0.000000449 25 6 -0.000000287 -0.000001565 -0.000000207 26 6 -0.000000500 -0.000001857 -0.000000568 27 6 -0.000000455 -0.000002412 -0.000000410 28 6 -0.000000232 -0.000002586 0.000000276 29 6 -0.000000036 -0.000002308 0.000000667 30 6 -0.000000065 -0.000001745 0.000000449 31 6 -0.000000207 -0.000003107 0.000000517 32 1 0.000000048 0.000002700 -0.000000775 33 1 0.000000520 0.000001394 0.000000828 34 1 -0.000000085 0.000001296 -0.000000629 35 1 0.000000676 0.000001641 0.000001167 36 1 0.000000159 -0.000000196 0.000000466 37 1 -0.000000698 -0.000000839 -0.000001461 38 1 -0.000000669 -0.000001698 -0.000001109 39 1 -0.000000623 -0.000002620 -0.000000690 40 1 0.000000143 -0.000002458 0.000001180 41 1 0.000000092 -0.000001539 0.000000760 42 1 0.000000241 0.000000393 0.000000466 43 1 -0.000000099 0.000000277 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000013 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= -7.73D-12 DEPred=-1.27D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.89286857D-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: 0.79861 0.20139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 0.00000 0.00000 0.00000 2.54979 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 -0.00000 -0.00000 2.56113 R8 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 -0.00000 0.00000 0.00000 2.60390 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05414 -0.00000 -0.00000 0.00000 0.00000 2.05414 R20 2.06603 0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95052 -0.00000 0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 0.00000 0.00000 2.79925 R24 2.78102 -0.00000 -0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 0.00000 2.74540 R29 2.54414 -0.00000 0.00000 -0.00000 -0.00000 2.54414 R30 2.05717 0.00000 0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 0.00000 0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 -0.00000 0.00000 0.00000 2.64613 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A6 2.09743 0.00000 -0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 0.00000 0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 0.00000 0.00000 2.15966 A11 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 -0.00000 -0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 -0.00000 -0.00000 -0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 -0.00000 0.00000 0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A29 2.07656 0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A32 2.08543 0.00000 0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 -0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 -0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 -0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 0.00000 0.00000 2.03202 A46 2.12836 0.00000 0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 -0.00000 0.00000 0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 0.00000 -0.00000 0.00000 0.00000 2.11684 A59 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 -0.00000 2.10634 A74 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A75 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 0.00000 0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 -0.00000 0.00001 0.00001 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00001 0.00001 1.64379 D7 2.86326 0.00000 -0.00000 0.00001 0.00001 2.86327 D8 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D9 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D18 -3.13681 0.00000 0.00000 0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98107 -0.00000 0.00000 -0.00001 -0.00001 -2.98107 D22 1.22519 0.00000 0.00000 -0.00001 -0.00001 1.22519 D23 2.30569 0.00000 0.00000 -0.00001 -0.00001 2.30568 D24 0.15227 -0.00000 0.00000 -0.00001 -0.00001 0.15226 D25 -1.92465 0.00000 0.00000 -0.00001 -0.00001 -1.92466 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 -0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 -0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 -0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 -0.00000 -2.59490 D33 -2.96569 0.00000 0.00000 -0.00000 -0.00000 -2.96569 D34 0.81832 -0.00000 0.00000 -0.00000 -0.00000 0.81832 D35 -0.48577 -0.00000 0.00000 -0.00000 -0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 -0.00000 -0.86350 D37 2.92051 -0.00000 0.00000 -0.00000 -0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 -0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 0.00000 0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 0.00000 0.00000 -0.00000 -0.00000 0.07448 D44 2.66975 0.00000 0.00000 -0.00000 -0.00000 2.66975 D45 -2.39753 0.00000 0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 0.00000 0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 -0.00001 -0.00001 -2.86869 D48 0.28796 0.00000 0.00000 -0.00000 -0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 -0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 -0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00001 -0.00001 2.30127 D52 -0.82526 0.00000 0.00000 -0.00000 -0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00001 0.00001 0.05979 D54 3.06512 -0.00000 -0.00000 0.00001 0.00001 3.06512 D55 -2.48636 -0.00000 -0.00000 0.00000 0.00000 -2.48635 D56 0.51898 0.00000 -0.00000 0.00000 0.00000 0.51898 D57 1.22669 -0.00000 -0.00000 0.00001 0.00001 1.22670 D58 -2.05115 -0.00000 -0.00000 0.00001 0.00001 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 0.00000 0.00000 -2.55908 D61 2.32200 0.00000 0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 -0.00000 0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 -0.00000 0.00000 0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 -0.00000 2.65755 D73 2.74810 0.00000 0.00000 -0.00000 -0.00000 2.74809 D74 -0.25174 -0.00000 0.00000 -0.00000 -0.00000 -0.25174 D75 -0.11254 -0.00000 -0.00000 0.00001 0.00001 -0.11253 D76 3.01608 -0.00000 -0.00000 0.00002 0.00001 3.01609 D77 1.20739 0.00000 -0.00000 0.00001 0.00001 1.20740 D78 -1.94718 -0.00000 -0.00000 0.00001 0.00001 -1.94717 D79 -2.72966 0.00000 -0.00000 0.00001 0.00001 -2.72965 D80 0.39896 0.00000 -0.00000 0.00001 0.00001 0.39897 D81 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D83 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D85 -3.11820 0.00000 0.00000 0.00001 0.00001 -3.11819 D86 0.02439 0.00000 0.00000 0.00001 0.00001 0.02440 D87 0.02597 0.00000 0.00000 0.00001 0.00001 0.02598 D88 -3.11463 0.00000 0.00000 0.00001 0.00002 -3.11461 D89 -3.13903 -0.00000 0.00000 0.00000 0.00000 -3.13902 D90 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D91 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D93 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D94 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D109 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.911848D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662894 5.297843 7.303305 2 9 0 -1.115659 7.886312 3.839878 3 9 0 3.871844 9.625137 3.880079 4 8 0 3.127819 5.625985 4.908673 5 1 0 3.270954 5.387739 3.971063 6 7 0 5.252013 7.466614 0.949477 7 7 0 4.356826 6.058988 2.460680 8 7 0 4.951655 7.099792 3.082301 9 7 0 2.052684 7.546146 8.478878 10 7 0 -0.381784 9.414916 15.449806 11 6 0 4.559846 6.325032 1.182957 12 6 0 5.476996 7.928141 2.168040 13 6 0 4.940475 7.187626 4.534564 14 6 0 3.542878 6.931903 5.064723 15 6 0 2.414139 8.001708 4.925904 16 6 0 1.062397 7.494025 4.595307 17 6 0 0.109784 8.335864 4.151111 18 6 0 0.327112 9.769107 4.247157 19 6 0 1.611738 10.168300 4.193298 20 6 0 2.643286 9.340757 4.360043 21 6 0 3.073880 7.582666 6.296114 22 6 0 2.299763 6.919813 7.366343 23 6 0 1.022825 5.519423 8.877787 24 6 0 1.327080 6.766040 9.352728 25 6 0 0.954276 7.320382 10.668122 26 6 0 0.240996 6.558370 11.603382 27 6 0 -0.105553 7.092120 12.834182 28 6 0 0.262360 8.406724 13.145969 29 6 0 0.975709 9.178370 12.222441 30 6 0 1.316722 8.633829 10.993396 31 6 0 -0.094543 8.965122 14.422061 32 1 0 4.195760 5.673629 0.401749 33 1 0 5.998537 8.836195 2.433821 34 1 0 0.841153 6.442061 4.726857 35 1 0 -0.509966 10.399754 4.541529 36 1 0 3.695264 8.382477 6.686661 37 1 0 0.469871 4.725169 9.357388 38 1 0 -0.047710 5.538376 11.374884 39 1 0 -0.657328 6.498925 13.554517 40 1 0 1.257565 10.195561 12.470289 41 1 0 1.868598 9.222111 10.270226 42 1 0 5.320260 8.165799 4.818322 43 1 0 5.591582 6.411152 4.944990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139636 0.000000 3 F 5.943350 5.282075 0.000000 4 O 2.826295 4.925293 4.195807 0.000000 5 H 3.701050 5.049996 4.280759 0.977937 0.000000 6 N 7.612915 7.005556 3.892623 4.855446 4.168489 7 N 5.593535 5.932065 3.868763 2.773197 1.977613 8 N 5.646224 6.164806 2.860037 2.972225 2.558472 9 N 2.566860 5.628005 5.364746 4.193959 5.144249 10 N 9.353955 11.733100 12.328671 11.738347 12.701267 11 C 6.848804 6.458188 4.317234 4.052201 3.211433 12 C 6.916415 6.801463 2.896099 4.281312 3.817219 13 C 4.688256 6.135757 2.740764 2.421653 2.518814 14 C 3.348991 4.910510 2.960593 1.379148 1.911669 15 C 3.677947 3.694895 2.419540 2.480665 2.911819 16 C 3.537946 2.338481 3.598080 2.802452 3.115100 17 C 4.645217 1.341892 3.986073 4.126242 4.326298 18 C 5.578221 2.406737 3.566595 5.044504 5.285719 19 C 5.778936 3.573664 2.345466 4.841786 5.065190 20 C 5.095990 4.063946 1.349293 3.786199 4.021396 21 C 2.868054 4.865957 3.262768 2.399271 3.203499 22 C 1.743664 5.003518 4.684469 2.898242 3.849466 23 C 1.713995 5.962869 7.067594 4.494020 5.398829 24 C 2.543326 6.132985 6.678334 4.928692 5.885633 25 C 3.989335 7.157501 7.739614 6.384866 7.345250 26 C 4.701210 7.992242 9.068491 7.349980 8.294776 27 C 6.077617 9.085624 10.119872 8.684349 9.636419 28 C 6.764862 9.421948 10.018464 9.154038 10.116561 29 C 6.303063 8.735594 8.842070 8.410839 9.366016 30 C 4.986522 7.592633 7.623032 7.025030 7.979303 31 C 8.198426 10.685930 11.282784 10.584800 11.547622 32 H 7.361257 6.702825 5.274288 4.631968 3.698243 33 H 7.418195 7.313759 2.690152 4.967028 4.657755 34 H 2.936422 2.588766 4.475946 2.434723 2.754406 35 H 6.195015 2.678912 4.498645 6.013081 6.304053 36 H 3.745096 5.612071 3.074457 3.328886 4.064845 37 H 2.443464 6.553598 8.098396 5.259964 6.107173 38 H 4.422870 7.964273 9.393435 7.204411 8.114973 39 H 6.775225 9.823906 11.130200 9.478395 10.416751 40 H 7.130894 9.243853 8.997307 9.030886 9.970241 41 H 4.923902 7.213843 6.708905 6.577538 7.506561 42 H 5.270355 6.515867 2.260062 3.356429 3.554591 43 H 4.715474 6.955893 3.797530 2.586104 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613578 6.142174 0.000000 10 N 15.677853 14.227933 13.666036 7.616612 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592502 13 C 3.609396 2.432173 1.454960 4.901580 12.346245 14 C 4.488019 2.864531 2.437794 3.775503 11.376215 15 C 4.914450 3.691277 3.263634 3.600252 10.980294 16 C 5.553892 4.179621 4.191770 4.008180 11.117356 17 C 6.119523 5.106768 5.110179 4.809167 11.360744 18 C 6.358524 5.761518 5.465211 5.081990 11.230642 19 C 5.574324 5.236786 4.669593 5.043443 11.456469 20 C 4.685064 4.160987 3.461664 4.531473 11.495190 21 C 5.774448 4.321817 3.753371 2.410111 9.954337 22 C 7.084557 5.388698 5.041620 1.300413 8.874604 23 C 9.194329 7.251617 7.177808 2.308104 7.767833 24 C 9.301104 7.561720 7.250323 1.377926 6.863754 25 C 10.627511 8.973882 8.577434 2.459727 5.388565 26 C 11.808509 10.038846 9.751526 3.744388 4.831427 27 C 13.041854 11.339741 10.985198 4.881884 3.509013 28 C 13.211165 11.681264 11.179221 5.072238 2.595965 29 C 12.177709 10.791407 10.181885 4.223540 3.509220 30 C 10.850309 9.416968 8.840329 2.836811 4.832661 31 C 14.571949 13.089497 12.551244 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167719 33 H 2.153213 3.226270 2.128753 7.333260 14.507215 34 H 5.896948 4.200269 4.475868 4.094444 11.194421 35 H 7.396388 6.845280 6.545869 5.496633 10.953394 36 H 6.014778 4.867770 4.026811 2.570907 9.720132 37 H 10.053724 8.028205 8.068577 3.351863 7.735411 38 H 11.853028 9.956606 9.808088 4.102395 5.634195 39 H 13.955062 12.182303 11.894916 5.848329 3.488703 40 H 12.495274 11.265386 10.552933 4.856230 3.489183 41 H 10.070036 8.785536 8.104057 2.460016 5.650614 42 H 3.932108 3.305349 2.070268 4.945775 12.128564 43 H 4.146496 2.796504 2.086466 5.128389 12.452102 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622718 1.516490 0.000000 15 C 4.628710 4.122174 2.682955 1.561347 0.000000 16 C 5.024225 5.056557 3.890637 2.586332 1.481298 17 C 5.714581 5.736355 4.980066 3.819937 2.453980 18 C 6.258356 5.850914 5.294315 4.365695 2.817815 19 C 5.703000 4.905121 4.481225 3.868197 2.423773 20 C 4.781388 3.851010 3.153333 2.666161 1.471652 21 C 5.471208 4.789083 2.596784 1.469617 1.577444 22 C 6.610296 6.175265 3.881244 2.615900 2.671951 23 C 8.507052 8.406086 6.082308 4.783850 4.869792 24 C 8.797183 8.378069 6.037306 4.829519 4.722854 25 C 10.196039 9.647578 7.316279 6.184646 5.963931 26 C 11.282383 10.877392 8.511712 7.334576 7.168995 27 C 12.573997 12.067741 9.713659 8.584940 8.349674 28 C 12.880819 12.162912 9.875589 8.845532 8.506684 29 C 11.952313 11.086733 8.876141 7.929053 7.529480 30 C 10.587403 9.782269 7.545833 6.557551 6.198254 31 C 14.279611 13.501052 11.237148 10.243269 9.869075 32 H 1.080357 3.137543 4.463961 4.873688 5.390927 33 H 3.152845 1.080373 2.872351 4.071639 4.444632 34 H 5.138249 5.499729 4.171005 2.766480 2.224052 35 H 7.320271 6.898264 6.326541 5.359595 3.801152 36 H 5.938968 4.878415 2.758576 2.181299 2.210550 37 H 9.279482 9.328294 7.022081 5.721889 5.844137 38 H 11.212662 10.999970 8.625079 7.392724 7.329260 39 H 13.427757 13.012473 10.638104 9.481866 9.281446 40 H 12.381030 11.361387 9.251336 8.409311 7.941561 41 H 9.910315 8.963276 6.817139 5.928366 5.508973 42 H 4.145181 2.665529 1.087004 2.177682 2.912737 43 H 3.901895 3.166361 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759553 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735533 4.064909 3.639395 2.650409 22 C 3.088597 4.139919 4.662526 4.592848 3.875154 23 C 4.715957 5.577405 6.323493 6.625957 6.135023 24 C 4.820070 5.568032 6.007096 6.186770 5.769617 25 C 6.076258 6.649496 6.900607 7.103959 6.835681 26 C 7.117813 7.662444 8.026848 8.355828 8.122724 27 C 8.330947 8.774337 9.005023 9.331497 9.188227 28 C 8.636371 8.996432 9.002729 9.223572 9.150614 29 C 7.811383 8.161251 8.023391 8.114901 8.038936 30 C 6.503796 6.954304 6.912302 6.977317 6.801536 31 C 10.003385 10.292237 10.215324 10.439665 10.434607 32 H 5.542358 6.151455 6.821037 6.423012 5.614810 33 H 5.553281 6.154415 6.026905 4.910629 3.901618 34 H 1.082997 2.110183 3.400528 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477800 4.391680 4.383876 3.707709 2.727290 37 H 5.540313 6.346031 7.181654 7.589424 7.141488 38 H 7.142798 7.748138 8.297233 8.704317 8.420663 39 H 9.176879 9.611808 9.914139 10.307540 10.173909 40 H 8.327768 8.601430 8.286585 8.284609 8.272061 41 H 5.986731 6.428253 6.241213 6.155510 5.961920 42 H 4.316296 5.255773 5.275259 4.260728 2.959179 43 H 4.669947 5.863860 6.283110 5.524523 4.197284 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450117 6.306028 5.208858 4.267804 2.792600 29 C 6.486135 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296552 7.324844 9.051768 9.462701 10.891162 33 H 5.004224 6.456255 8.791097 8.601124 9.774762 34 H 2.957806 3.053306 4.256111 4.662593 6.006902 35 H 4.884517 5.290004 6.705983 6.302877 7.011539 36 H 1.085515 2.132786 4.487766 3.915237 4.949050 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147297 42 H 2.751388 4.143464 6.476921 6.202068 7.348245 43 H 3.088171 4.117979 6.093899 6.143295 7.421964 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400270 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912157 13.231734 13.614573 12.742868 11.368140 33 H 11.064295 12.184795 12.158878 11.007405 9.758415 34 H 6.903645 8.188256 8.664661 7.980556 6.655788 35 H 8.074029 8.937118 8.865949 7.918043 6.934108 36 H 6.279608 7.341883 7.314922 6.218865 4.926318 37 H 2.908177 4.245192 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404268 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626691 9.738903 9.746287 8.644154 7.374206 43 H 8.543104 9.755019 9.981932 9.051247 7.732912 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448425 4.169070 0.000000 34 H 10.061727 5.527244 6.130946 0.000000 35 H 9.992780 7.849706 7.017675 4.186073 0.000000 36 H 8.633569 6.862104 4.857734 3.968878 5.133708 37 H 6.629228 9.746040 9.767419 4.952513 7.506896 38 H 4.585855 11.765841 11.286068 6.767791 8.398894 39 H 2.674226 14.043820 13.169406 8.954120 9.822023 40 H 2.674246 13.218566 11.182816 8.615271 8.125952 41 H 4.599750 10.742171 8.866486 6.285958 6.313666 42 H 11.053995 5.194374 2.568139 4.800212 6.249697 43 H 11.343264 4.809708 3.514601 4.755534 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639142 2.235953 0.000000 39 H 8.346273 4.693898 2.458676 0.000000 40 H 6.532993 6.343169 4.959135 4.302032 0.000000 41 H 4.108970 4.797103 4.296791 4.958086 2.482185 42 H 2.485609 7.481131 8.871694 10.715929 8.898203 43 H 3.242770 6.967332 8.596911 10.638634 9.472886 41 42 43 41 H 0.000000 42 H 6.538580 0.000000 43 H 7.079565 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637326 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3670009275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2378 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2128 1788. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000448 -0.000000074 -0.000001156 2 9 0.000000191 0.000002040 -0.000000114 3 9 0.000000666 0.000001170 0.000001056 4 8 -0.000000171 0.000000745 -0.000000972 5 1 -0.000000247 0.000001193 -0.000000902 6 7 0.000000451 0.000002260 0.000000171 7 7 -0.000000126 0.000001610 -0.000000612 8 7 0.000000168 0.000001390 -0.000000068 9 7 -0.000000066 -0.000000736 -0.000000083 10 7 -0.000000152 -0.000003554 0.000000737 11 6 0.000000140 0.000002308 -0.000000420 12 6 0.000000374 0.000001576 0.000000248 13 6 0.000000038 0.000000602 0.000000059 14 6 -0.000000124 0.000000605 -0.000000151 15 6 0.000000133 0.000000828 0.000000174 16 6 0.000000137 0.000001360 -0.000000071 17 6 0.000000441 0.000001641 0.000000282 18 6 0.000000524 0.000001566 0.000000930 19 6 0.000000610 0.000001585 0.000001073 20 6 0.000000473 0.000000957 0.000000982 21 6 0.000000082 0.000000100 0.000000066 22 6 -0.000000185 -0.000000235 -0.000000321 23 6 -0.000000499 -0.000000744 -0.000001062 24 6 -0.000000344 -0.000000943 -0.000000406 25 6 -0.000000310 -0.000001516 -0.000000165 26 6 -0.000000491 -0.000001872 -0.000000691 27 6 -0.000000467 -0.000002241 -0.000000271 28 6 -0.000000238 -0.000002665 0.000000254 29 6 -0.000000040 -0.000002286 0.000000749 30 6 -0.000000057 -0.000001837 0.000000423 31 6 -0.000000230 -0.000003187 0.000000444 32 1 0.000000046 0.000002711 -0.000000763 33 1 0.000000503 0.000001355 0.000000847 34 1 -0.000000066 0.000001358 -0.000000633 35 1 0.000000698 0.000001627 0.000001145 36 1 0.000000160 -0.000000188 0.000000468 37 1 -0.000000726 -0.000000845 -0.000001442 38 1 -0.000000672 -0.000001703 -0.000001128 39 1 -0.000000617 -0.000002608 -0.000000710 40 1 0.000000162 -0.000002489 0.000001182 41 1 0.000000116 -0.000001532 0.000000736 42 1 0.000000243 0.000000399 0.000000468 43 1 -0.000000081 0.000000267 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000050 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 Trust test= 0.00D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.81699342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.11771 0.73577 0.14652 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 0.00000 0.00000 0.00000 0.00000 3.23898 R3 2.53581 0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R9 2.55183 0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49599 0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.53394 0.00000 -0.00000 0.00000 -0.00000 2.53394 R12 2.74948 0.00000 0.00000 -0.00000 0.00000 2.74948 R13 2.45742 -0.00000 0.00000 -0.00000 0.00000 2.45742 R14 2.60390 0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 0.00000 -0.00000 0.00000 2.18840 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95052 -0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 -0.00000 -0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 0.00000 0.00000 -0.00000 0.00000 2.98094 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 -0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 0.00000 0.00000 -0.00000 0.00000 2.51889 R32 2.79272 -0.00000 -0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 -0.00000 0.00000 -0.00000 0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78793 0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 -0.00000 0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 -0.00000 2.64718 R39 2.61838 0.00000 0.00000 -0.00000 0.00000 2.61838 R40 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 -0.00000 1.55373 A2 1.87038 0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 -0.00000 -0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 -0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 -0.00000 2.27349 A8 1.94973 0.00000 -0.00000 0.00000 0.00000 1.94973 A9 1.99853 0.00000 0.00000 -0.00000 0.00000 1.99853 A10 2.15966 -0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A14 2.14197 -0.00000 -0.00000 0.00000 -0.00000 2.14197 A15 1.92394 0.00000 -0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 -0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 -0.00000 0.00000 0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 -0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 -0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 0.00000 -0.00000 0.00000 2.10666 A31 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 -0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 0.00000 -0.00000 0.00000 -0.00000 2.08184 A37 2.01819 0.00000 0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 -0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 -0.00000 -0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 0.00000 -0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 -0.00000 -0.00000 -0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A44 2.18382 0.00000 0.00000 -0.00000 0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 0.00000 1.99277 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 -0.00000 -0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 -0.00000 0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 0.00000 -0.00000 0.00000 2.07891 A61 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07478 A64 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A67 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 A71 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 0.00000 0.00000 2.10634 A74 2.07826 -0.00000 -0.00000 0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A76 3.14172 0.00000 0.00000 -0.00000 0.00000 3.14172 A77 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 D1 0.00879 0.00000 0.00000 -0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D3 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64379 -0.00000 -0.00000 0.00000 -0.00000 1.64378 D7 2.86327 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82766 0.00000 0.00001 -0.00000 0.00000 -0.82765 D21 -2.98107 -0.00000 0.00001 -0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00001 -0.00000 0.00000 1.22519 D23 2.30568 0.00000 0.00001 -0.00000 0.00001 2.30569 D24 0.15226 0.00000 0.00001 -0.00000 0.00001 0.15227 D25 -1.92466 0.00000 0.00001 -0.00000 0.00001 -1.92466 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 0.00000 0.00000 1.20837 D31 -1.29080 0.00000 0.00000 0.00000 0.00000 -1.29080 D32 -2.59490 -0.00000 0.00000 0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 0.00000 0.00000 1.61642 D39 -0.03985 0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 -0.00000 0.00000 -2.55996 D41 2.45053 0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 -0.00000 0.00000 -0.06958 D43 0.07448 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39753 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00001 0.00000 0.00001 -2.86868 D48 0.28796 -0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 0.00000 0.00000 2.87682 D51 2.30127 0.00000 0.00001 0.00000 0.00001 2.30128 D52 -0.82526 0.00000 0.00000 0.00000 0.00000 -0.82526 D53 0.05979 -0.00000 -0.00001 -0.00000 -0.00001 0.05978 D54 3.06512 -0.00000 -0.00001 -0.00000 -0.00001 3.06512 D55 -2.48635 -0.00000 -0.00000 -0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 -0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00001 -0.00000 -0.00001 1.22669 D58 -2.05115 -0.00000 -0.00001 -0.00000 -0.00001 -2.05115 D59 -0.20718 -0.00000 -0.00000 -0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 -0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 -0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 -0.00000 -0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 -0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 -0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 -0.00000 0.00000 2.65755 D73 2.74809 -0.00000 0.00000 0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00001 -0.00000 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00001 -0.00000 -0.00001 3.01608 D77 1.20740 -0.00000 -0.00001 -0.00000 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00001 -0.00000 -0.00001 -1.94718 D79 -2.72965 -0.00000 -0.00001 -0.00000 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00001 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13710 0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D85 -3.11819 0.00000 -0.00001 -0.00000 -0.00001 -3.11820 D86 0.02440 -0.00000 -0.00001 -0.00000 -0.00001 0.02439 D87 0.02598 -0.00000 -0.00001 0.00000 -0.00001 0.02597 D88 -3.11461 -0.00000 -0.00001 0.00000 -0.00001 -3.11462 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D90 0.00426 -0.00000 -0.00000 0.00000 -0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00157 D92 -3.13833 0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D100 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.712810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662872 5.297853 7.303300 2 9 0 -1.115658 7.886289 3.839839 3 9 0 3.871838 9.625140 3.880082 4 8 0 3.127818 5.625987 4.908678 5 1 0 3.270957 5.387740 3.971069 6 7 0 5.252031 7.466617 0.949488 7 7 0 4.356830 6.058995 2.460687 8 7 0 4.951658 7.099797 3.082311 9 7 0 2.052674 7.546151 8.478878 10 7 0 -0.381745 9.414903 15.449828 11 6 0 4.559859 6.325037 1.182965 12 6 0 5.477008 7.928144 2.168052 13 6 0 4.940471 7.187633 4.534574 14 6 0 3.542872 6.931907 5.064727 15 6 0 2.414130 8.001708 4.925897 16 6 0 1.062393 7.494017 4.595293 17 6 0 0.109781 8.335849 4.151081 18 6 0 0.327101 9.769094 4.247120 19 6 0 1.611726 10.168293 4.193272 20 6 0 2.643276 9.340755 4.360032 21 6 0 3.073866 7.582673 6.296112 22 6 0 2.299748 6.919820 7.366341 23 6 0 1.022807 5.519431 8.877784 24 6 0 1.327069 6.766046 9.352728 25 6 0 0.954273 7.320384 10.668125 26 6 0 0.240984 6.558376 11.603381 27 6 0 -0.105554 7.092122 12.834186 28 6 0 0.262378 8.406719 13.145982 29 6 0 0.975735 9.178362 12.222457 30 6 0 1.316737 8.633825 10.993407 31 6 0 -0.094513 8.965112 14.422079 32 1 0 4.195775 5.673634 0.401756 33 1 0 5.998550 8.836197 2.433835 34 1 0 0.841152 6.442053 4.726847 35 1 0 -0.509983 10.399738 4.541479 36 1 0 3.695245 8.382487 6.686659 37 1 0 0.469853 4.725178 9.357385 38 1 0 -0.047736 5.538388 11.374877 39 1 0 -0.657335 6.498929 13.554519 40 1 0 1.257606 10.195547 12.470311 41 1 0 1.868620 9.222104 10.270240 42 1 0 5.320253 8.165807 4.818332 43 1 0 5.591577 6.411161 4.945003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139630 0.000000 3 F 5.943346 5.282077 0.000000 4 O 2.826297 4.925289 4.195807 0.000000 5 H 3.701051 5.049986 4.280759 0.977937 0.000000 6 N 7.612918 7.005548 3.892626 4.855449 4.168493 7 N 5.593536 5.932047 3.868758 2.773198 1.977614 8 N 5.646226 6.164798 2.860036 2.972226 2.558474 9 N 2.566860 5.628028 5.364744 4.193959 5.144248 10 N 9.353955 11.733164 12.328673 11.738345 12.701266 11 C 6.848806 6.458171 4.317232 4.052203 3.211436 12 C 6.916418 6.801461 2.896103 4.281315 3.817223 13 C 4.688259 6.135754 2.740762 2.421653 2.518815 14 C 3.348992 4.910508 2.960591 1.379148 1.911669 15 C 3.677943 3.694895 2.419539 2.480665 2.911817 16 C 3.537940 2.338481 3.598082 2.802451 3.115094 17 C 4.645212 1.341892 3.986074 4.126240 4.326290 18 C 5.578218 2.406737 3.566595 5.044503 5.285712 19 C 5.778934 3.573664 2.345466 4.841785 5.065186 20 C 5.095987 4.063946 1.349293 3.786198 4.021394 21 C 2.868054 4.865960 3.262764 2.399271 3.203498 22 C 1.743664 5.003526 4.684466 2.898243 3.849466 23 C 1.713995 5.962880 7.067591 4.494021 5.398830 24 C 2.543326 6.133009 6.678332 4.928692 5.885633 25 C 3.989335 7.157538 7.739613 6.384866 7.345250 26 C 4.701210 7.992273 9.068489 7.349980 8.294776 27 C 6.077617 9.085664 10.119871 8.684349 9.636419 28 C 6.764862 9.422002 10.018465 9.154037 10.116561 29 C 6.303063 8.735655 8.842072 8.410837 9.366016 30 C 4.986522 7.592687 7.623033 7.025028 7.979302 31 C 8.198427 10.685991 11.282786 10.584799 11.547622 32 H 7.361258 6.702803 5.274285 4.631970 3.698246 33 H 7.418199 7.313763 2.690161 4.967031 4.657758 34 H 2.936415 2.588765 4.475948 2.434721 2.754401 35 H 6.195013 2.678912 4.498645 6.013080 6.304046 36 H 3.745097 5.612075 3.074450 3.328886 4.064845 37 H 2.443464 6.553608 8.098393 5.259965 6.107173 38 H 4.422870 7.964289 9.393432 7.204412 8.114973 39 H 6.775225 9.823942 11.130198 9.478395 10.416752 40 H 7.130894 9.243923 8.997311 9.030884 9.970241 41 H 4.923902 7.213902 6.708907 6.577536 7.506561 42 H 5.270356 6.515867 2.260060 3.356429 3.554592 43 H 4.715479 6.955889 3.797528 2.586103 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181315 6.613576 6.142172 0.000000 10 N 15.677854 14.227930 13.666030 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411362 12 C 1.322316 2.198671 1.340903 7.190168 14.592498 13 C 3.609396 2.432173 1.454960 4.901576 12.346234 14 C 4.488020 2.864529 2.437793 3.775502 11.376212 15 C 4.914451 3.691271 3.263633 3.600257 10.980307 16 C 5.553891 4.179611 4.191766 4.008193 11.117386 17 C 6.119517 5.106752 5.110172 4.809187 11.360794 18 C 6.358515 5.761501 5.465204 5.082012 11.230697 19 C 5.574317 5.236772 4.669587 5.043459 11.456508 20 C 4.685062 4.160977 3.461660 4.531479 11.495208 21 C 5.774449 4.321814 3.753370 2.410111 9.954337 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767833 24 C 9.301106 7.561719 7.250322 1.377926 6.863754 25 C 10.627512 8.973881 8.577431 2.459727 5.388565 26 C 11.808511 10.038846 9.751524 3.744388 4.831427 27 C 13.041856 11.339740 10.985195 4.881884 3.509013 28 C 13.211165 11.681261 11.179216 5.072238 2.595965 29 C 12.177709 10.791404 10.181879 4.223540 3.509220 30 C 10.850310 9.416964 8.840324 2.836810 4.832661 31 C 14.571950 13.089494 12.551238 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563825 16.167722 33 H 2.153213 3.226270 2.128752 7.333260 14.507209 34 H 5.896950 4.200262 4.475867 4.094454 11.194447 35 H 7.396378 6.845263 6.545862 5.496661 10.953466 36 H 6.014776 4.867767 4.026810 2.570904 9.720126 37 H 10.053728 8.028206 8.068578 3.351863 7.735412 38 H 11.853031 9.956607 9.808088 4.102395 5.634195 39 H 13.955064 12.182302 11.894914 5.848329 3.488703 40 H 12.495273 11.265382 10.552925 4.856230 3.489182 41 H 10.070036 8.785532 8.104051 2.460015 5.650614 42 H 3.932109 3.305349 2.070268 4.945770 12.128549 43 H 4.146495 2.796507 2.086466 5.128383 12.452083 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622719 1.516490 0.000000 15 C 4.628706 4.122177 2.682956 1.561347 0.000000 16 C 5.024218 5.056559 3.890636 2.586332 1.481298 17 C 5.714566 5.736354 4.980064 3.819936 2.453980 18 C 6.258340 5.850912 5.294314 4.365695 2.817815 19 C 5.702986 4.905119 4.481224 3.868197 2.423774 20 C 4.781381 3.851011 3.153333 2.666161 1.471652 21 C 5.471206 4.789084 2.596784 1.469617 1.577444 22 C 6.610295 6.175266 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797184 8.378069 6.037302 4.829519 4.722858 25 C 10.196040 9.647578 7.316273 6.184645 5.963939 26 C 11.282384 10.877392 8.511708 7.334575 7.169000 27 C 12.573999 12.067740 9.713653 8.584939 8.349681 28 C 12.880820 12.162909 9.875580 8.845530 8.506695 29 C 11.952313 11.086729 8.876130 7.929051 7.529494 30 C 10.587403 9.782266 7.545823 6.557549 6.198267 31 C 14.279611 13.501049 11.237137 10.243267 9.869088 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872351 4.071641 4.444638 34 H 5.138246 5.499732 4.171004 2.766480 2.224052 35 H 7.320253 6.898261 6.326541 5.359596 3.801153 36 H 5.938965 4.878414 2.758575 2.181299 2.210550 37 H 9.279485 9.328296 7.022081 5.721889 5.844138 38 H 11.212664 10.999972 8.625078 7.392724 7.329262 39 H 13.427758 13.012473 10.638099 9.481866 9.281452 40 H 12.381030 11.361383 9.251323 8.409308 7.941578 41 H 9.910315 8.963273 6.817127 5.928364 5.508988 42 H 4.145181 2.665529 1.087004 2.177682 2.912739 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635654 3.735536 4.064914 3.639398 2.650409 22 C 3.088601 4.139926 4.662535 4.592855 3.875156 23 C 4.715961 5.577414 6.323502 6.625963 6.135024 24 C 4.820082 5.568052 6.007118 6.186784 5.769622 25 C 6.076276 6.649526 6.900640 7.103981 6.835691 26 C 7.117826 7.662467 8.026874 8.355845 8.122730 27 C 8.330965 8.774368 9.005058 9.331520 9.188237 28 C 8.636396 8.996475 9.002777 9.223606 9.150629 29 C 7.811412 8.161300 8.023446 8.114941 8.038954 30 C 6.503823 6.954348 6.912351 6.977353 6.801553 31 C 10.003413 10.292284 10.215377 10.439702 10.434624 32 H 5.542348 6.151436 6.821016 6.422994 5.614800 33 H 5.553287 6.154420 6.026909 4.910634 3.901625 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391684 4.383882 3.707713 2.727290 37 H 5.540316 6.346038 7.181662 7.589429 7.141489 38 H 7.142804 7.748150 8.297246 8.704326 8.420665 39 H 9.176895 9.611836 9.914169 10.307561 10.173917 40 H 8.327802 8.601487 8.286650 8.284656 8.272084 41 H 5.986762 6.428303 6.241270 6.155551 5.961940 42 H 4.316297 5.255773 5.275261 4.260731 2.959180 43 H 4.669945 5.863858 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462702 10.891164 33 H 5.004227 6.456257 8.791099 8.601124 9.774761 34 H 2.957806 3.053309 4.256114 4.662603 6.006917 35 H 4.884523 5.290015 6.705996 6.302904 7.011580 36 H 1.085515 2.132785 4.487766 3.915235 4.949047 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730819 4.045259 2.677187 2.147297 42 H 2.751387 4.143462 6.476920 6.202063 7.348238 43 H 3.088172 4.117979 6.093899 6.143290 7.421954 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231736 13.614575 12.742870 11.368142 33 H 11.064294 12.184793 12.158874 11.007400 9.758412 34 H 6.903656 8.188272 8.664683 7.980581 6.655811 35 H 8.074062 8.937163 8.866010 7.918115 6.934171 36 H 6.279606 7.341880 7.314917 6.218859 4.926312 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408910 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626685 9.738895 9.746275 8.644140 7.374193 43 H 8.543097 9.755010 9.981917 9.051228 7.732896 31 32 33 34 35 31 C 0.000000 32 H 15.026970 0.000000 33 H 13.448421 4.169070 0.000000 34 H 10.061751 5.527239 6.130953 0.000000 35 H 9.992848 7.849683 7.017680 4.186072 0.000000 36 H 8.633564 6.862101 4.857734 3.968878 5.133716 37 H 6.629229 9.746043 9.767421 4.952515 7.506908 38 H 4.585855 11.765843 11.286069 6.767795 8.398913 39 H 2.674226 14.043822 13.169405 8.954133 9.822062 40 H 2.674246 13.218568 11.182810 8.615300 8.126035 41 H 4.599750 10.742172 8.866481 6.285983 6.313737 42 H 11.053982 5.194374 2.568139 4.800212 6.249700 43 H 11.343247 4.809710 3.514597 4.755532 7.300728 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235952 0.000000 39 H 8.346271 4.693898 2.458676 0.000000 40 H 6.532985 6.343169 4.959135 4.302032 0.000000 41 H 4.108962 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871692 10.715922 8.898187 43 H 3.242772 6.967332 8.596910 10.638626 9.472864 41 42 43 41 H 0.000000 42 H 6.538565 0.000000 43 H 7.079545 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276403 0.0637325 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3664933082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000003 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2161 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3391 2651. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000468 -0.000000162 -0.000001103 2 9 0.000000313 0.000002109 -0.000000025 3 9 0.000000563 0.000001085 0.000001048 4 8 -0.000000264 0.000000753 -0.000000885 5 1 -0.000000243 0.000001186 -0.000000973 6 7 0.000000326 0.000002298 0.000000036 7 7 0.000000085 0.000001760 -0.000000562 8 7 0.000000124 0.000001219 -0.000000104 9 7 -0.000000180 -0.000000689 0.000000063 10 7 -0.000000237 -0.000003550 0.000000686 11 6 0.000000065 0.000002204 -0.000000389 12 6 0.000000349 0.000001599 0.000000498 13 6 0.000000099 0.000000604 -0.000000065 14 6 0.000000018 0.000000625 -0.000000256 15 6 0.000000316 0.000000860 0.000000204 16 6 0.000000095 0.000001297 -0.000000153 17 6 0.000000181 0.000001723 0.000000190 18 6 0.000000639 0.000001636 0.000000950 19 6 0.000000653 0.000001319 0.000001234 20 6 0.000000465 0.000001236 0.000000812 21 6 0.000000064 0.000000135 0.000000037 22 6 -0.000000173 -0.000000264 -0.000000285 23 6 -0.000000489 -0.000000677 -0.000001037 24 6 -0.000000296 -0.000001020 -0.000000487 25 6 -0.000000275 -0.000001561 -0.000000203 26 6 -0.000000438 -0.000001865 -0.000000621 27 6 -0.000000456 -0.000002404 -0.000000370 28 6 -0.000000250 -0.000002597 0.000000250 29 6 -0.000000059 -0.000002263 0.000000647 30 6 -0.000000077 -0.000001798 0.000000426 31 6 -0.000000183 -0.000003136 0.000000554 32 1 0.000000039 0.000002702 -0.000000804 33 1 0.000000522 0.000001412 0.000000822 34 1 -0.000000084 0.000001232 -0.000000626 35 1 0.000000687 0.000001619 0.000001194 36 1 0.000000180 -0.000000169 0.000000488 37 1 -0.000000685 -0.000000825 -0.000001477 38 1 -0.000000636 -0.000001708 -0.000001094 39 1 -0.000000606 -0.000002622 -0.000000681 40 1 0.000000111 -0.000002450 0.000001169 41 1 0.000000080 -0.000001530 0.000000751 42 1 0.000000239 0.000000385 0.000000478 43 1 -0.000000111 0.000000290 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 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= 3.14D-11 DEPred=-1.71D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.95037335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31132 0.68868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 0.00000 2.54979 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60621 0.00000 0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 -0.00000 0.00000 0.00000 2.56113 R8 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 0.00000 2.74948 R13 2.45742 0.00000 -0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 -0.00000 2.86575 R19 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95052 0.00000 -0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 -0.00000 2.79925 R24 2.78102 0.00000 0.00000 -0.00000 -0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R28 2.74540 0.00000 0.00000 -0.00000 -0.00000 2.74540 R29 2.54414 -0.00000 -0.00000 0.00000 0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 -0.00000 0.00000 0.00000 2.51889 R32 2.79272 0.00000 0.00000 -0.00000 -0.00000 2.79272 R33 2.05133 0.00000 -0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78793 -0.00000 -0.00000 0.00000 0.00000 2.78793 R37 2.64841 -0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R39 2.61838 0.00000 -0.00000 0.00000 0.00000 2.61838 R40 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71726 0.00000 -0.00000 0.00000 0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 0.00000 2.04721 A1 1.55373 -0.00000 0.00000 -0.00000 -0.00000 1.55373 A2 1.87038 0.00000 0.00000 -0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 0.00000 -0.00000 -0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 -0.00000 1.79503 A5 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 0.00000 2.09743 A7 2.27349 -0.00000 0.00000 -0.00000 -0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 0.00000 1.99853 A10 2.15966 -0.00000 0.00000 -0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 0.00000 1.92416 A13 2.21705 -0.00000 -0.00000 0.00000 0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 -0.00000 2.14197 A15 1.92394 -0.00000 0.00000 -0.00000 -0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 -0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 0.00000 1.90419 A18 1.96327 0.00000 -0.00000 0.00000 0.00000 1.96328 A19 1.87324 0.00000 0.00000 -0.00000 -0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A21 1.97956 -0.00000 0.00000 -0.00000 -0.00000 1.97956 A22 2.00553 0.00000 0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 0.00000 0.00000 2.11721 A25 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A26 2.03165 0.00000 0.00000 -0.00000 -0.00000 2.03164 A27 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94779 A29 2.07656 -0.00000 -0.00000 0.00000 0.00000 2.07656 A30 2.10666 -0.00000 -0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A32 2.08543 0.00000 -0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 0.00000 2.07424 A36 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A37 2.01819 0.00000 -0.00000 0.00000 0.00000 2.01819 A38 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.18067 -0.00000 0.00000 -0.00000 -0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 -0.00000 2.15238 A41 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 A42 2.12857 0.00000 0.00000 -0.00000 -0.00000 2.12856 A43 2.08576 -0.00000 -0.00000 0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 0.00000 0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 -0.00000 0.00000 0.00000 2.12836 A47 1.93499 -0.00000 0.00000 -0.00000 -0.00000 1.93499 A48 1.94957 0.00000 0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 0.00000 1.99277 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A52 1.93221 0.00000 -0.00000 0.00000 0.00000 1.93221 A53 2.09903 -0.00000 -0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 A55 1.99629 0.00000 0.00000 -0.00000 -0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 0.00000 -0.00000 -0.00000 2.08743 A60 2.07891 0.00000 -0.00000 0.00000 0.00000 2.07891 A61 2.10672 0.00000 0.00000 -0.00000 -0.00000 2.10672 A62 2.10169 0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 -0.00000 -0.00000 0.00000 0.00000 2.07478 A64 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A65 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A66 2.09381 -0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10634 0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 -0.00000 -0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 -0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D3 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -0.89811 0.00000 0.00000 -0.00001 -0.00001 -0.89812 D6 1.64378 0.00000 0.00000 -0.00001 -0.00001 1.64377 D7 2.86326 -0.00000 0.00000 -0.00001 -0.00001 2.86325 D8 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D9 3.13460 0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D18 -3.13681 0.00000 0.00000 -0.00000 -0.00000 -3.13682 D19 0.00037 0.00000 0.00000 -0.00001 -0.00000 0.00037 D20 -0.82765 -0.00000 -0.00000 0.00002 0.00001 -0.82764 D21 -2.98107 0.00000 -0.00000 0.00001 0.00001 -2.98106 D22 1.22519 -0.00000 -0.00000 0.00001 0.00001 1.22520 D23 2.30569 -0.00000 -0.00000 0.00002 0.00002 2.30570 D24 0.15227 -0.00000 -0.00000 0.00002 0.00002 0.15229 D25 -1.92466 -0.00000 -0.00000 0.00002 0.00002 -1.92464 D26 -0.00644 0.00000 -0.00000 0.00000 0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13971 D30 1.20837 0.00000 -0.00000 0.00001 0.00000 1.20838 D31 -1.29080 0.00000 -0.00000 0.00001 0.00001 -1.29080 D32 -2.59489 0.00000 -0.00000 0.00001 0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00000 0.00001 0.00000 -2.96569 D34 0.81832 -0.00000 -0.00000 0.00001 0.00001 0.81833 D35 -0.48577 0.00000 -0.00000 0.00001 0.00001 -0.48577 D36 -0.86350 -0.00000 -0.00000 0.00001 0.00000 -0.86349 D37 2.92051 -0.00000 -0.00000 0.00001 0.00001 2.92052 D38 1.61642 0.00000 -0.00000 0.00001 0.00001 1.61643 D39 -0.03985 -0.00000 0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 -0.00000 -0.00000 0.00000 0.00000 -2.55995 D41 2.45053 -0.00000 0.00000 -0.00000 -0.00000 2.45052 D42 -0.06958 -0.00000 -0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 -0.00000 0.00000 0.00000 0.07449 D44 2.66975 0.00000 -0.00000 0.00000 0.00000 2.66975 D45 -2.39753 -0.00000 -0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 -0.00000 0.00000 0.00000 0.19774 D47 -2.86868 -0.00000 -0.00000 0.00001 0.00001 -2.86867 D48 0.28796 -0.00000 -0.00000 0.00001 0.00001 0.28797 D49 -0.27983 -0.00000 -0.00000 0.00001 0.00001 -0.27982 D50 2.87682 0.00000 -0.00000 0.00000 0.00000 2.87682 D51 2.30128 -0.00000 -0.00000 0.00002 0.00001 2.30129 D52 -0.82526 -0.00000 -0.00000 0.00001 0.00001 -0.82525 D53 0.05978 0.00000 0.00001 -0.00002 -0.00001 0.05977 D54 3.06512 0.00000 0.00000 -0.00002 -0.00001 3.06511 D55 -2.48636 0.00000 0.00000 -0.00001 -0.00001 -2.48637 D56 0.51898 0.00000 0.00000 -0.00001 -0.00001 0.51898 D57 1.22669 0.00000 0.00001 -0.00002 -0.00001 1.22668 D58 -2.05115 0.00000 0.00000 -0.00002 -0.00001 -2.05117 D59 -0.20718 0.00000 0.00000 -0.00001 -0.00000 -0.20718 D60 -2.55908 0.00000 0.00000 -0.00001 -0.00000 -2.55908 D61 2.32200 0.00000 -0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 0.00000 0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 0.00000 -0.00000 -0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.91614 -0.00000 -0.00000 0.00000 -0.00000 2.91614 D67 -2.83433 0.00000 0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 -0.00000 0.50654 D69 0.50554 0.00000 0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 -0.00000 -2.43677 D71 -0.26981 -0.00000 -0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 0.00000 2.65755 D73 2.74810 0.00000 -0.00000 0.00001 0.00001 2.74810 D74 -0.25174 -0.00000 -0.00000 0.00001 0.00000 -0.25173 D75 -0.11254 0.00000 0.00001 -0.00002 -0.00001 -0.11255 D76 3.01608 0.00000 0.00001 -0.00002 -0.00001 3.01607 D77 1.20739 0.00000 0.00001 -0.00002 -0.00001 1.20738 D78 -1.94718 0.00000 0.00001 -0.00002 -0.00001 -1.94719 D79 -2.72966 0.00000 0.00001 -0.00001 -0.00001 -2.72967 D80 0.39896 0.00000 0.00001 -0.00002 -0.00001 0.39895 D81 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00001 0.00000 -3.13709 D83 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D84 -0.00084 -0.00000 -0.00000 0.00001 0.00001 -0.00083 D85 -3.11820 0.00000 0.00001 0.00002 0.00003 -3.11817 D86 0.02439 0.00000 0.00001 0.00002 0.00003 0.02442 D87 0.02597 0.00000 0.00001 0.00002 0.00003 0.02600 D88 -3.11462 0.00000 0.00001 0.00002 0.00002 -3.11460 D89 -3.13903 0.00000 0.00000 -0.00000 -0.00000 -3.13903 D90 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D91 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D92 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13832 D93 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D99 3.13907 0.00000 -0.00000 -0.00000 -0.00000 3.13907 D100 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D101 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D112 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.707688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662844 5.297862 7.303295 2 9 0 -1.115651 7.886283 3.839795 3 9 0 3.871846 9.625138 3.880095 4 8 0 3.127810 5.625987 4.908681 5 1 0 3.270946 5.387741 3.971071 6 7 0 5.252054 7.466618 0.949502 7 7 0 4.356818 6.059007 2.460690 8 7 0 4.951659 7.099798 3.082321 9 7 0 2.052662 7.546154 8.478878 10 7 0 -0.381709 9.414892 15.449848 11 6 0 4.559861 6.325050 1.182970 12 6 0 5.477030 7.928139 2.168068 13 6 0 4.940466 7.187629 4.534584 14 6 0 3.542864 6.931907 5.064730 15 6 0 2.414124 8.001709 4.925893 16 6 0 1.062390 7.494017 4.595278 17 6 0 0.109784 8.335845 4.151048 18 6 0 0.327102 9.769091 4.247080 19 6 0 1.611728 10.168291 4.193245 20 6 0 2.643276 9.340754 4.360025 21 6 0 3.073852 7.582675 6.296112 22 6 0 2.299730 6.919825 7.366339 23 6 0 1.022783 5.519439 8.877780 24 6 0 1.327055 6.766050 9.352728 25 6 0 0.954268 7.320386 10.668129 26 6 0 0.241007 6.558368 11.603397 27 6 0 -0.105522 7.092110 12.834206 28 6 0 0.262393 8.406713 13.145994 29 6 0 0.975724 9.178366 12.222457 30 6 0 1.316716 8.633832 10.993403 31 6 0 -0.094486 8.965103 14.422096 32 1 0 4.195772 5.673656 0.401757 33 1 0 5.998585 8.836182 2.433858 34 1 0 0.841147 6.442054 4.726837 35 1 0 -0.509986 10.399737 4.541422 36 1 0 3.695231 8.382489 6.686660 37 1 0 0.469823 4.725190 9.357380 38 1 0 -0.047698 5.538373 11.374900 39 1 0 -0.657282 6.498910 13.554549 40 1 0 1.257583 10.195556 12.470306 41 1 0 1.868579 9.222120 10.270227 42 1 0 5.320251 8.165800 4.818348 43 1 0 5.591568 6.411153 4.945014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139629 0.000000 3 F 5.943341 5.282080 0.000000 4 O 2.826299 4.925283 4.195806 0.000000 5 H 3.701052 5.049968 4.280758 0.977937 0.000000 6 N 7.612925 7.005540 3.892629 4.855455 4.168501 7 N 5.593537 5.932014 3.868747 2.773198 1.977617 8 N 5.646229 6.164785 2.860032 2.972228 2.558478 9 N 2.566861 5.628054 5.364738 4.193959 5.144248 10 N 9.353955 11.733229 12.328670 11.738345 12.701266 11 C 6.848810 6.458143 4.317225 4.052207 3.211441 12 C 6.916424 6.801461 2.896111 4.281320 3.817230 13 C 4.688260 6.135748 2.740759 2.421652 2.518817 14 C 3.348992 4.910505 2.960589 1.379148 1.911668 15 C 3.677941 3.694894 2.419539 2.480665 2.911813 16 C 3.537937 2.338481 3.598083 2.802448 3.115084 17 C 4.645212 1.341892 3.986076 4.126235 4.326275 18 C 5.578221 2.406737 3.566596 5.044501 5.285699 19 C 5.778936 3.573665 2.345466 4.841785 5.065177 20 C 5.095985 4.063946 1.349293 3.786198 4.021389 21 C 2.868054 4.865964 3.262757 2.399272 3.203497 22 C 1.743664 5.003537 4.684460 2.898244 3.849465 23 C 1.713995 5.962897 7.067586 4.494022 5.398831 24 C 2.543326 6.133039 6.678327 4.928693 5.885633 25 C 3.989335 7.157580 7.739609 6.384866 7.345250 26 C 4.701210 7.992334 9.068488 7.349979 8.294775 27 C 6.077617 9.085731 10.119871 8.684348 9.636419 28 C 6.764862 9.422059 10.018462 9.154036 10.116560 29 C 6.303063 8.735694 8.842066 8.410838 9.366016 30 C 4.986522 7.592717 7.623026 7.025029 7.979302 31 C 8.198427 10.686053 11.282784 10.584798 11.547622 32 H 7.361261 6.702764 5.274276 4.631974 3.698250 33 H 7.418205 7.313776 2.690181 4.967036 4.657765 34 H 2.936408 2.588764 4.475950 2.434719 2.754393 35 H 6.195019 2.678911 4.498645 6.013080 6.304034 36 H 3.745098 5.612081 3.074439 3.328886 4.064844 37 H 2.443464 6.553623 8.098389 5.259967 6.107175 38 H 4.422869 7.964359 9.393433 7.204410 8.114972 39 H 6.775225 9.824019 11.130200 9.478393 10.416751 40 H 7.130894 9.243954 8.997303 9.030885 9.970241 41 H 4.923902 7.213913 6.708896 6.577538 7.506560 42 H 5.270356 6.515867 2.260058 3.356428 3.554594 43 H 4.715482 6.955882 3.797525 2.586099 2.716840 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181317 6.613571 6.142169 0.000000 10 N 15.677854 14.227924 13.666024 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810724 15.411361 12 C 1.322316 2.198671 1.340903 7.190169 14.592496 13 C 3.609396 2.432173 1.454960 4.901572 12.346224 14 C 4.488023 2.864524 2.437793 3.775501 11.376211 15 C 4.914454 3.691257 3.263631 3.600262 10.980319 16 C 5.553893 4.179590 4.191761 4.008205 11.117413 17 C 6.119510 5.106721 5.110161 4.809210 11.360845 18 C 6.358502 5.761468 5.465190 5.082039 11.230757 19 C 5.574305 5.236743 4.669576 5.043479 11.456549 20 C 4.685060 4.160957 3.461654 4.531486 11.495225 21 C 5.774450 4.321808 3.753369 2.410111 9.954336 22 C 7.084561 5.388693 5.041620 1.300413 8.874604 23 C 9.194337 7.251618 7.177809 2.308104 7.767833 24 C 9.301109 7.561717 7.250320 1.377926 6.863754 25 C 10.627515 8.973877 8.577428 2.459728 5.388565 26 C 11.808514 10.038843 9.751520 3.744387 4.831427 27 C 13.041859 11.339736 10.985190 4.881884 3.509014 28 C 13.211167 11.681257 11.179211 5.072238 2.595965 29 C 12.177709 10.791399 10.181875 4.223541 3.509220 30 C 10.850310 9.416960 8.840322 2.836811 4.832660 31 C 14.571951 13.089489 12.551232 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563823 16.167722 33 H 2.153213 3.226270 2.128752 7.333263 14.507207 34 H 5.896957 4.200249 4.475865 4.094462 11.194468 35 H 7.396363 6.845229 6.545849 5.496696 10.953545 36 H 6.014774 4.867760 4.026806 2.570901 9.720121 37 H 10.053735 8.028208 8.068580 3.351863 7.735411 38 H 11.853035 9.956604 9.808083 4.102395 5.634196 39 H 13.955068 12.182299 11.894908 5.848328 3.488703 40 H 12.495272 11.265376 10.552922 4.856231 3.489182 41 H 10.070035 8.785526 8.104049 2.460016 5.650614 42 H 3.932108 3.305348 2.070268 4.945764 12.128536 43 H 4.146492 2.796512 2.086466 5.128379 12.452069 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481698 2.537056 0.000000 14 C 4.058401 3.622724 1.516490 0.000000 15 C 4.628698 4.122184 2.682957 1.561348 0.000000 16 C 5.024205 5.056566 3.890634 2.586330 1.481297 17 C 5.714541 5.736355 4.980060 3.819934 2.453980 18 C 6.258309 5.850910 5.294311 4.365694 2.817815 19 C 5.702960 4.905118 4.481223 3.868198 2.423776 20 C 4.781365 3.851016 3.153333 2.666161 1.471652 21 C 5.471203 4.789087 2.596784 1.469616 1.577444 22 C 6.610295 6.175269 3.881242 2.615900 2.671954 23 C 8.507057 8.406092 6.082306 4.783850 4.869795 24 C 8.797184 8.378071 6.037299 4.829518 4.722863 25 C 10.196040 9.647579 7.316268 6.184644 5.963946 26 C 11.282386 10.877392 8.511698 7.334573 7.169012 27 C 12.574000 12.067739 9.713642 8.584937 8.349695 28 C 12.880819 12.162908 9.875572 8.845528 8.506705 29 C 11.952310 11.086729 8.876125 7.929051 7.529499 30 C 10.587401 9.782267 7.545821 6.557549 6.198270 31 C 14.279610 13.501047 11.237128 10.243266 9.869099 32 H 1.080357 3.137542 4.463961 4.873685 5.390910 33 H 3.152845 1.080373 2.872350 4.071648 4.444653 34 H 5.138241 5.499742 4.171002 2.766478 2.224051 35 H 7.320220 6.898258 6.326541 5.359598 3.801154 36 H 5.938960 4.878413 2.758575 2.181298 2.210549 37 H 9.279490 9.328301 7.022081 5.721890 5.844139 38 H 11.212667 10.999971 8.625066 7.392721 7.329276 39 H 13.427761 13.012471 10.638086 9.481863 9.281467 40 H 12.381026 11.361382 9.251321 8.409308 7.941581 41 H 9.910310 8.963274 6.817128 5.928364 5.508986 42 H 4.145180 2.665529 1.087004 2.177682 2.912742 43 H 3.901898 3.166353 1.093298 2.117240 3.553362 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416164 1.452805 0.000000 19 C 2.759555 2.369699 1.346299 0.000000 20 C 2.442331 2.733513 2.358153 1.332938 0.000000 21 C 2.635654 3.735541 4.064921 3.639405 2.650409 22 C 3.088606 4.139936 4.662548 4.592865 3.875157 23 C 4.715967 5.577428 6.323519 6.625975 6.135027 24 C 4.820094 5.568076 6.007146 6.186804 5.769629 25 C 6.076294 6.649560 6.900679 7.104009 6.835701 26 C 7.117854 7.662516 8.026928 8.355883 8.122746 27 C 8.330995 8.774421 9.005117 9.331562 9.188255 28 C 8.636420 8.996519 9.002830 9.223643 9.150644 29 C 7.811427 8.161332 8.023485 8.114968 8.038963 30 C 6.503834 6.954373 6.912382 6.977374 6.801558 31 C 10.003439 10.292332 10.215434 10.439742 10.434640 32 H 5.542330 6.151401 6.820975 6.422960 5.614779 33 H 5.553302 6.154434 6.026923 4.910649 3.901642 34 H 1.082997 2.110183 3.400527 3.842312 3.432882 35 H 3.304312 2.190013 1.088609 2.162513 3.331277 36 H 3.477803 4.391689 4.383892 3.707721 2.727290 37 H 5.540321 6.346050 7.181676 7.589439 7.141490 38 H 7.142837 7.748205 8.297305 8.704367 8.420684 39 H 9.176930 9.611896 9.914236 10.307608 10.173938 40 H 8.327813 8.601512 8.286683 8.284678 8.272090 41 H 5.986762 6.428312 6.241284 6.155560 5.961938 42 H 4.316298 5.255775 5.275265 4.260735 2.959184 43 H 4.669942 5.863853 6.283109 5.524525 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889580 2.424072 0.000000 24 C 3.614011 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102581 4.724580 3.019857 2.507618 1.401478 27 C 7.286683 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208857 4.267804 2.792600 29 C 6.486134 5.516873 4.957502 3.765375 2.422496 30 C 5.124159 4.130343 3.776467 2.486068 1.400826 31 C 8.830690 7.726522 6.622713 5.705708 4.230514 32 H 6.296545 7.324843 9.051774 9.462703 10.891165 33 H 5.004232 6.456262 8.791104 8.601127 9.774763 34 H 2.957805 3.053309 4.256117 4.662611 6.006930 35 H 4.884534 5.290033 6.706019 6.302941 7.011632 36 H 1.085515 2.132785 4.487765 3.915233 4.949044 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302170 4.846379 2.716965 2.736114 2.163107 39 H 8.232910 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153614 5.901478 4.635259 3.406823 41 H 4.464757 3.730820 4.045259 2.677187 2.147296 42 H 2.751386 4.143460 6.476916 6.202057 7.348229 43 H 3.088174 4.117979 6.093898 6.143286 7.421947 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912163 13.231740 13.614575 12.742867 11.368139 33 H 11.064294 12.184791 12.158873 11.007401 9.758414 34 H 6.903678 8.188296 8.664701 7.980591 6.655817 35 H 8.074132 8.937240 8.866080 7.918168 6.934213 36 H 6.279601 7.341874 7.314913 6.218857 4.926311 37 H 2.908177 4.245192 5.286799 5.319341 4.321029 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874017 3.393340 2.147163 1.083337 42 H 8.626671 9.738881 9.746264 8.644133 7.374188 43 H 8.543081 9.754993 9.981905 9.051224 7.732895 31 32 33 34 35 31 C 0.000000 32 H 15.026971 0.000000 33 H 13.448419 4.169070 0.000000 34 H 10.061770 5.527229 6.130968 0.000000 35 H 9.992924 7.849639 7.017694 4.186072 0.000000 36 H 8.633560 6.862094 4.857736 3.968877 5.133730 37 H 6.629228 9.746049 9.767426 4.952517 7.506928 38 H 4.585855 11.765850 11.286067 6.767823 8.398988 39 H 2.674226 14.043828 13.169402 8.954162 9.822148 40 H 2.674246 13.218563 11.182811 8.615306 8.126080 41 H 4.599750 10.742166 8.866486 6.285980 6.313759 42 H 11.053969 5.194373 2.568139 4.800213 6.249705 43 H 11.343233 4.809713 3.514589 4.755528 7.300729 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639135 2.235953 0.000000 39 H 8.346264 4.693898 2.458676 0.000000 40 H 6.532985 6.343168 4.959135 4.302032 0.000000 41 H 4.108964 4.797102 4.296791 4.958086 2.482185 42 H 2.485606 7.481127 8.871676 10.715905 8.898182 43 H 3.242775 6.967332 8.596889 10.638604 9.472863 41 42 43 41 H 0.000000 42 H 6.538565 0.000000 43 H 7.079553 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276397 0.0637324 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3660305607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= -0.000024 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3280 2633. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3264 2666. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000422 0.000000041 -0.000001047 2 9 0.000000233 0.000002116 -0.000000010 3 9 0.000000465 0.000001084 0.000001089 4 8 -0.000000341 0.000000850 -0.000000689 5 1 -0.000000213 0.000001167 -0.000001095 6 7 0.000000127 0.000002135 0.000000240 7 7 0.000000097 0.000001615 -0.000000617 8 7 0.000000192 0.000001229 0.000000100 9 7 -0.000000067 -0.000000689 -0.000000181 10 7 -0.000000245 -0.000003573 0.000000708 11 6 0.000000204 0.000002347 -0.000000594 12 6 0.000000335 0.000001726 0.000000256 13 6 0.000000060 0.000000572 0.000000003 14 6 0.000000103 0.000000716 -0.000000255 15 6 0.000000166 0.000000882 0.000000205 16 6 0.000000169 0.000001290 -0.000000183 17 6 0.000000345 0.000001754 0.000000186 18 6 0.000000471 0.000001592 0.000000941 19 6 0.000000663 0.000001426 0.000001305 20 6 0.000000685 0.000001004 0.000000801 21 6 -0.000000080 0.000000089 0.000000079 22 6 -0.000000042 -0.000000238 -0.000000353 23 6 -0.000000573 -0.000000810 -0.000001098 24 6 -0.000000302 -0.000001068 -0.000000380 25 6 -0.000000257 -0.000001606 -0.000000263 26 6 -0.000000587 -0.000001859 -0.000000397 27 6 -0.000000457 -0.000002390 -0.000000515 28 6 -0.000000257 -0.000002430 0.000000402 29 6 -0.000000078 -0.000002437 0.000000740 30 6 -0.000000002 -0.000001587 0.000000546 31 6 -0.000000102 -0.000003199 0.000000272 32 1 0.000000060 0.000002675 -0.000000760 33 1 0.000000532 0.000001452 0.000000842 34 1 -0.000000093 0.000001257 -0.000000625 35 1 0.000000701 0.000001626 0.000001171 36 1 0.000000142 -0.000000218 0.000000443 37 1 -0.000000682 -0.000000867 -0.000001456 38 1 -0.000000720 -0.000001702 -0.000001133 39 1 -0.000000667 -0.000002614 -0.000000733 40 1 0.000000172 -0.000002472 0.000001163 41 1 0.000000130 -0.000001560 0.000000778 42 1 0.000000240 0.000000380 0.000000457 43 1 -0.000000107 0.000000294 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000083 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.36D-11 DEPred=-5.71D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.80559514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.11458 0.34176 0.54366 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00000 0.00000 0.00000 0.00000 3.29505 R2 3.23898 -0.00000 -0.00000 0.00000 -0.00000 3.23898 R3 2.53581 -0.00000 -0.00000 -0.00000 -0.00000 2.53581 R4 2.54979 -0.00000 -0.00000 0.00000 -0.00000 2.54979 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60621 -0.00000 0.00000 0.00000 0.00000 2.60621 R7 2.56113 -0.00000 -0.00000 0.00000 -0.00000 2.56113 R8 2.49882 0.00000 -0.00000 -0.00000 -0.00000 2.49882 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R12 2.74948 -0.00000 -0.00000 0.00000 -0.00000 2.74948 R13 2.45742 -0.00000 -0.00000 -0.00000 -0.00000 2.45742 R14 2.60390 0.00000 0.00000 0.00000 0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86575 -0.00000 0.00000 -0.00000 0.00000 2.86575 R19 2.05414 -0.00000 0.00000 0.00000 0.00000 2.05414 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95052 0.00000 -0.00000 -0.00000 -0.00000 2.95052 R22 2.77717 -0.00000 0.00000 -0.00000 0.00000 2.77717 R23 2.79925 0.00000 0.00000 -0.00000 0.00000 2.79925 R24 2.78102 -0.00000 0.00000 -0.00000 0.00000 2.78102 R25 2.98094 -0.00000 -0.00000 0.00000 0.00000 2.98094 R26 2.54481 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74540 -0.00000 0.00000 -0.00000 0.00000 2.74540 R29 2.54414 0.00000 -0.00000 0.00000 -0.00000 2.54414 R30 2.05717 -0.00000 -0.00000 -0.00000 -0.00000 2.05717 R31 2.51889 0.00000 -0.00000 0.00000 -0.00000 2.51889 R32 2.79272 -0.00000 0.00000 -0.00000 0.00000 2.79272 R33 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R34 2.58568 0.00000 -0.00000 0.00000 0.00000 2.58568 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78793 0.00000 -0.00000 -0.00000 -0.00000 2.78793 R37 2.64841 0.00000 0.00000 -0.00000 0.00000 2.64841 R38 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R39 2.61838 -0.00000 -0.00000 0.00000 -0.00000 2.61838 R40 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R41 2.64613 0.00000 0.00000 -0.00000 0.00000 2.64613 R42 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 -0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 -0.00000 0.00000 -0.00000 2.04721 A1 1.55373 0.00000 0.00000 -0.00000 0.00000 1.55373 A2 1.87038 -0.00000 0.00000 -0.00000 0.00000 1.87038 A3 1.79480 0.00000 0.00000 -0.00000 0.00000 1.79480 A4 1.79503 0.00000 0.00000 -0.00000 0.00000 1.79503 A5 1.91224 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A6 2.09743 -0.00000 -0.00000 0.00000 -0.00000 2.09743 A7 2.27349 0.00000 0.00000 -0.00000 0.00000 2.27349 A8 1.94973 0.00000 0.00000 -0.00000 0.00000 1.94973 A9 1.99853 -0.00000 -0.00000 0.00000 -0.00000 1.99853 A10 2.15966 0.00000 0.00000 -0.00000 0.00000 2.15966 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A12 1.92416 -0.00000 -0.00000 0.00000 -0.00000 1.92416 A13 2.21705 0.00000 -0.00000 0.00000 -0.00000 2.21705 A14 2.14197 0.00000 0.00000 -0.00000 0.00000 2.14197 A15 1.92394 -0.00000 0.00000 0.00000 0.00000 1.92394 A16 1.88831 0.00000 0.00000 -0.00000 0.00000 1.88831 A17 1.90419 0.00000 -0.00000 0.00000 -0.00000 1.90419 A18 1.96328 -0.00000 -0.00000 -0.00000 -0.00000 1.96327 A19 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A20 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A21 1.97956 0.00000 0.00000 -0.00000 0.00000 1.97956 A22 2.00553 -0.00000 0.00000 0.00000 0.00000 2.00553 A23 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A24 2.11721 -0.00000 -0.00000 -0.00000 -0.00000 2.11721 A25 2.10873 0.00000 -0.00000 -0.00000 -0.00000 2.10873 A26 2.03164 0.00000 0.00000 0.00000 0.00000 2.03165 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14726 A28 1.94779 0.00000 -0.00000 0.00000 -0.00000 1.94778 A29 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A30 2.10666 -0.00000 -0.00000 -0.00000 -0.00000 2.10666 A31 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A32 2.08543 0.00000 -0.00000 -0.00000 -0.00000 2.08543 A33 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A34 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A35 2.07424 -0.00000 -0.00000 0.00000 -0.00000 2.07424 A36 2.08184 0.00000 0.00000 -0.00000 0.00000 2.08184 A37 2.01819 -0.00000 -0.00000 0.00000 -0.00000 2.01819 A38 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A39 2.18067 0.00000 0.00000 -0.00000 0.00000 2.18067 A40 2.15238 0.00000 0.00000 -0.00000 0.00000 2.15238 A41 2.06045 0.00000 0.00000 -0.00000 0.00000 2.06045 A42 2.12856 0.00000 0.00000 -0.00000 0.00000 2.12857 A43 2.08576 -0.00000 -0.00000 0.00000 -0.00000 2.08576 A44 2.18382 0.00000 -0.00000 0.00000 0.00000 2.18382 A45 2.03202 -0.00000 0.00000 0.00000 0.00000 2.03202 A46 2.12836 -0.00000 -0.00000 -0.00000 -0.00000 2.12836 A47 1.93499 -0.00000 0.00000 0.00000 0.00000 1.93499 A48 1.94957 0.00000 0.00000 0.00000 0.00000 1.94957 A49 1.99277 -0.00000 -0.00000 0.00000 -0.00000 1.99277 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A52 1.93221 -0.00000 -0.00000 0.00000 -0.00000 1.93221 A53 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A54 2.25193 0.00000 0.00000 -0.00000 0.00000 2.25193 A55 1.99629 -0.00000 0.00000 -0.00000 0.00000 1.99629 A56 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A57 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 A58 2.11684 0.00000 0.00000 -0.00000 0.00000 2.11684 A59 2.08743 -0.00000 0.00000 -0.00000 0.00000 2.08743 A60 2.07891 -0.00000 -0.00000 0.00000 -0.00000 2.07891 A61 2.10672 -0.00000 0.00000 -0.00000 0.00000 2.10672 A62 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A63 2.07478 0.00000 -0.00000 0.00000 -0.00000 2.07478 A64 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A67 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08728 0.00000 0.00000 -0.00000 0.00000 2.08728 A71 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09338 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 0.00000 -0.00000 0.00000 2.10634 A74 2.07826 0.00000 0.00000 -0.00000 0.00000 2.07826 A75 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A76 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A77 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 D1 0.00879 0.00000 -0.00000 -0.00000 -0.00000 0.00879 D2 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D3 -0.00850 -0.00000 0.00000 0.00000 0.00000 -0.00850 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -0.89812 0.00000 0.00001 -0.00000 0.00001 -0.89811 D6 1.64377 0.00000 0.00001 -0.00000 0.00001 1.64378 D7 2.86325 -0.00000 0.00001 -0.00000 0.00001 2.86326 D8 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D9 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13460 D10 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D11 -3.13148 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D12 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D13 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13359 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 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D17 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D18 -3.13682 0.00000 0.00000 -0.00000 0.00000 -3.13681 D19 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D20 -0.82764 -0.00000 -0.00001 0.00000 -0.00001 -0.82765 D21 -2.98106 -0.00000 -0.00001 0.00000 -0.00001 -2.98107 D22 1.22520 -0.00000 -0.00001 0.00000 -0.00001 1.22519 D23 2.30570 -0.00000 -0.00002 0.00000 -0.00002 2.30569 D24 0.15229 -0.00000 -0.00002 0.00000 -0.00001 0.15227 D25 -1.92464 -0.00000 -0.00002 0.00000 -0.00001 -1.92465 D26 -0.00644 -0.00000 -0.00000 0.00000 -0.00000 -0.00644 D27 -3.13647 -0.00000 -0.00000 0.00000 -0.00000 -3.13647 D28 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D29 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13970 D30 1.20838 -0.00000 -0.00001 0.00000 -0.00001 1.20837 D31 -1.29080 -0.00000 -0.00001 0.00000 -0.00001 -1.29080 D32 -2.59489 0.00000 -0.00001 0.00000 -0.00001 -2.59489 D33 -2.96569 -0.00000 -0.00001 0.00000 -0.00001 -2.96569 D34 0.81833 -0.00000 -0.00001 0.00000 -0.00001 0.81832 D35 -0.48577 -0.00000 -0.00001 0.00000 -0.00001 -0.48577 D36 -0.86349 -0.00000 -0.00001 0.00000 -0.00001 -0.86350 D37 2.92052 -0.00000 -0.00001 0.00000 -0.00001 2.92051 D38 1.61643 0.00000 -0.00001 0.00000 -0.00001 1.61642 D39 -0.03985 -0.00000 0.00000 0.00000 0.00000 -0.03985 D40 -2.55995 -0.00000 -0.00000 -0.00000 -0.00000 -2.55996 D41 2.45052 0.00000 0.00000 0.00000 0.00000 2.45053 D42 -0.06958 -0.00000 -0.00000 -0.00000 -0.00000 -0.06958 D43 0.07449 -0.00000 -0.00000 -0.00000 -0.00000 0.07449 D44 2.66975 0.00000 -0.00000 -0.00000 -0.00000 2.66975 D45 -2.39752 -0.00000 -0.00000 -0.00000 -0.00000 -2.39753 D46 0.19774 -0.00000 -0.00000 0.00000 -0.00000 0.19774 D47 -2.86867 -0.00000 -0.00001 -0.00000 -0.00001 -2.86869 D48 0.28797 -0.00000 -0.00001 -0.00000 -0.00001 0.28796 D49 -0.27982 -0.00000 -0.00001 -0.00000 -0.00001 -0.27983 D50 2.87682 -0.00000 -0.00000 0.00000 -0.00000 2.87682 D51 2.30129 -0.00000 -0.00001 -0.00000 -0.00001 2.30128 D52 -0.82525 -0.00000 -0.00001 -0.00000 -0.00001 -0.82526 D53 0.05977 0.00000 0.00002 0.00000 0.00002 0.05978 D54 3.06511 0.00000 0.00001 0.00000 0.00001 3.06512 D55 -2.48637 -0.00000 0.00001 -0.00000 0.00001 -2.48636 D56 0.51898 0.00000 0.00001 0.00000 0.00001 0.51898 D57 1.22668 0.00000 0.00002 0.00000 0.00002 1.22670 D58 -2.05117 0.00000 0.00001 0.00000 0.00002 -2.05115 D59 -0.20718 -0.00000 0.00000 0.00000 0.00000 -0.20718 D60 -2.55908 0.00000 0.00001 0.00000 0.00001 -2.55908 D61 2.32200 -0.00000 -0.00000 -0.00000 -0.00000 2.32200 D62 -0.02990 0.00000 -0.00000 -0.00000 -0.00000 -0.02990 D63 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D64 -0.21029 0.00000 0.00000 0.00000 0.00000 -0.21029 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02305 D66 2.91614 -0.00000 -0.00000 -0.00000 -0.00000 2.91614 D67 -2.83433 -0.00000 0.00000 0.00000 0.00000 -2.83433 D68 0.50654 -0.00000 0.00000 -0.00000 0.00000 0.50654 D69 0.50554 0.00000 0.00000 0.00000 0.00000 0.50554 D70 -2.43677 0.00000 0.00000 -0.00000 0.00000 -2.43677 D71 -0.26981 -0.00000 0.00000 -0.00000 -0.00000 -0.26981 D72 2.65755 -0.00000 -0.00000 0.00000 -0.00000 2.65755 D73 2.74810 0.00000 -0.00001 0.00000 -0.00001 2.74810 D74 -0.25173 -0.00000 -0.00000 0.00000 -0.00000 -0.25174 D75 -0.11255 -0.00000 0.00002 0.00000 0.00002 -0.11253 D76 3.01607 0.00000 0.00002 0.00000 0.00002 3.01609 D77 1.20738 -0.00000 0.00001 0.00000 0.00001 1.20739 D78 -1.94719 0.00000 0.00002 0.00000 0.00002 -1.94717 D79 -2.72967 -0.00000 0.00001 0.00000 0.00001 -2.72965 D80 0.39895 0.00000 0.00001 0.00000 0.00002 0.39897 D81 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D82 -3.13709 -0.00000 -0.00000 0.00000 -0.00000 -3.13709 D83 -3.13995 0.00000 -0.00000 0.00000 -0.00000 -3.13996 D84 -0.00083 -0.00000 -0.00001 0.00000 -0.00000 -0.00084 D85 -3.11817 -0.00000 -0.00002 -0.00000 -0.00002 -3.11819 D86 0.02442 -0.00000 -0.00002 -0.00000 -0.00002 0.02440 D87 0.02600 -0.00000 -0.00002 -0.00000 -0.00002 0.02598 D88 -3.11460 -0.00000 -0.00001 -0.00000 -0.00002 -3.11462 D89 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13902 D90 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D91 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D92 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13833 D93 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D94 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14095 -0.00000 0.00000 -0.00000 0.00000 3.14095 D97 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D98 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D99 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D100 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D101 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D106 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D107 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D108 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D109 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D112 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.459800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662882 5.297847 7.303303 2 9 0 -1.115658 7.886300 3.839858 3 9 0 3.871842 9.625138 3.880082 4 8 0 3.127818 5.625985 4.908675 5 1 0 3.270953 5.387739 3.971066 6 7 0 5.252025 7.466616 0.949483 7 7 0 4.356824 6.058994 2.460682 8 7 0 4.951656 7.099795 3.082306 9 7 0 2.052678 7.546148 8.478877 10 7 0 -0.381763 9.414910 15.449817 11 6 0 4.559851 6.325038 1.182960 12 6 0 5.477006 7.928142 2.168047 13 6 0 4.940473 7.187628 4.534569 14 6 0 3.542874 6.931904 5.064725 15 6 0 2.414135 8.001708 4.925901 16 6 0 1.062395 7.494021 4.595300 17 6 0 0.109783 8.335856 4.151095 18 6 0 0.327107 9.769100 4.247139 19 6 0 1.611732 10.168296 4.193285 20 6 0 2.643281 9.340756 4.360038 21 6 0 3.073873 7.582668 6.296113 22 6 0 2.299755 6.919816 7.366342 23 6 0 1.022815 5.519427 8.877785 24 6 0 1.327074 6.766043 9.352728 25 6 0 0.954273 7.320383 10.668123 26 6 0 0.240993 6.558372 11.603383 27 6 0 -0.105550 7.092120 12.834185 28 6 0 0.262369 8.406722 13.145975 29 6 0 0.975719 9.178367 12.222447 30 6 0 1.316726 8.633828 10.993399 31 6 0 -0.094527 8.965117 14.422070 32 1 0 4.195764 5.673637 0.401751 33 1 0 5.998551 8.836193 2.433831 34 1 0 0.841153 6.442057 4.726852 35 1 0 -0.509974 10.399746 4.541504 36 1 0 3.695255 8.382481 6.686660 37 1 0 0.469861 4.725174 9.357387 38 1 0 -0.047717 5.538380 11.374884 39 1 0 -0.657325 6.498925 13.554521 40 1 0 1.257580 10.195556 12.470297 41 1 0 1.868603 9.222110 10.270230 42 1 0 5.320257 8.165801 4.818328 43 1 0 5.591579 6.411154 4.944996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139633 0.000000 3 F 5.943348 5.282076 0.000000 4 O 2.826297 4.925291 4.195807 0.000000 5 H 3.701051 5.049988 4.280758 0.977937 0.000000 6 N 7.612919 7.005554 3.892625 4.855449 4.168493 7 N 5.593536 5.932052 3.868757 2.773197 1.977614 8 N 5.646225 6.164802 2.860035 2.972226 2.558474 9 N 2.566860 5.628016 5.364744 4.193959 5.144248 10 N 9.353955 11.733132 12.328670 11.738346 12.701266 11 C 6.848806 6.458177 4.317231 4.052203 3.211436 12 C 6.916418 6.801465 2.896103 4.281315 3.817223 13 C 4.688257 6.135755 2.740763 2.421653 2.518815 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677945 3.694895 2.419540 2.480665 2.911817 16 C 3.537943 2.338481 3.598081 2.802451 3.115095 17 C 4.645215 1.341892 3.986074 4.126241 4.326292 18 C 5.578220 2.406737 3.566595 5.044504 5.285714 19 C 5.778936 3.573664 2.345466 4.841786 5.065187 20 C 5.095989 4.063946 1.349293 3.786199 4.021394 21 C 2.868054 4.865959 3.262766 2.399271 3.203498 22 C 1.743664 5.003522 4.684467 2.898243 3.849466 23 C 1.713995 5.962874 7.067592 4.494021 5.398830 24 C 2.543326 6.132997 6.678332 4.928693 5.885633 25 C 3.989335 7.157519 7.739613 6.384866 7.345250 26 C 4.701210 7.992260 9.068489 7.349981 8.294776 27 C 6.077617 9.085646 10.119871 8.684350 9.636419 28 C 6.764862 9.421975 10.018464 9.154038 10.116561 29 C 6.303063 8.735622 8.842069 8.410839 9.366016 30 C 4.986522 7.592657 7.623031 7.025030 7.979303 31 C 8.198426 10.685961 11.282784 10.584800 11.547622 32 H 7.361259 6.702810 5.274284 4.631970 3.698246 33 H 7.418198 7.313766 2.690161 4.967031 4.657758 34 H 2.936419 2.588766 4.475947 2.434722 2.754402 35 H 6.195015 2.678912 4.498645 6.013081 6.304048 36 H 3.745097 5.612073 3.074453 3.328886 4.064845 37 H 2.443464 6.553603 8.098394 5.259965 6.107174 38 H 4.422870 7.964285 9.393433 7.204412 8.114973 39 H 6.775225 9.823927 11.130199 9.478395 10.416752 40 H 7.130894 9.243884 8.997307 9.030885 9.970241 41 H 4.923902 7.213868 6.708904 6.577538 7.506561 42 H 5.270355 6.515867 2.260061 3.356429 3.554592 43 H 4.715477 6.955891 3.797529 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142173 0.000000 10 N 15.677853 14.227930 13.666032 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901578 12.346239 14 C 4.488020 2.864529 2.437794 3.775502 11.376213 15 C 4.914452 3.691271 3.263633 3.600254 10.980300 16 C 5.553893 4.179612 4.191768 4.008186 11.117371 17 C 6.119522 5.106756 5.110175 4.809176 11.360769 18 C 6.358520 5.761505 5.465206 5.082000 11.230670 19 C 5.574321 5.236774 4.669589 5.043451 11.456488 20 C 4.685064 4.160978 3.461661 4.531475 11.495199 21 C 5.774449 4.321814 3.753371 2.410111 9.954337 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767833 24 C 9.301106 7.561719 7.250323 1.377926 6.863754 25 C 10.627512 8.973881 8.577432 2.459727 5.388565 26 C 11.808511 10.038846 9.751525 3.744388 4.831427 27 C 13.041856 11.339740 10.985196 4.881884 3.509013 28 C 13.211165 11.681262 11.179218 5.072238 2.595965 29 C 12.177709 10.791405 10.181882 4.223540 3.509220 30 C 10.850309 9.416965 8.840327 2.836811 4.832661 31 C 14.571949 13.089495 12.551240 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167720 33 H 2.153213 3.226270 2.128752 7.333261 14.507212 34 H 5.896951 4.200263 4.475867 4.094448 11.194434 35 H 7.396384 6.845266 6.545864 5.496646 10.953430 36 H 6.014777 4.867767 4.026810 2.570905 9.720128 37 H 10.053728 8.028206 8.068578 3.351863 7.735411 38 H 11.853031 9.956607 9.808088 4.102395 5.634195 39 H 13.955064 12.182302 11.894915 5.848329 3.488703 40 H 12.495273 11.265383 10.552929 4.856230 3.489182 41 H 10.070036 8.785533 8.104054 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945772 12.128555 43 H 4.146495 2.796507 2.086466 5.128386 12.452093 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122178 2.682955 1.561347 0.000000 16 C 5.024220 5.056561 3.890637 2.586332 1.481298 17 C 5.714571 5.736357 4.980065 3.819937 2.453980 18 C 6.258345 5.850915 5.294314 4.365694 2.817815 19 C 5.702990 4.905122 4.481224 3.868197 2.423774 20 C 4.781382 3.851012 3.153333 2.666161 1.471652 21 C 5.471206 4.789084 2.596784 1.469616 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037304 4.829519 4.722856 25 C 10.196039 9.647579 7.316276 6.184646 5.963935 26 C 11.282384 10.877392 8.511710 7.334575 7.168998 27 C 12.573998 12.067741 9.713655 8.584939 8.349678 28 C 12.880819 12.162910 9.875584 8.845531 8.506689 29 C 11.952312 11.086731 8.876136 7.929052 7.529486 30 C 10.587403 9.782268 7.545828 6.557550 6.198260 31 C 14.279611 13.501051 11.237142 10.243268 9.869082 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872350 4.071642 4.444639 34 H 5.138247 5.499734 4.171004 2.766480 2.224052 35 H 7.320259 6.898265 6.326541 5.359596 3.801153 36 H 5.938966 4.878415 2.758575 2.181299 2.210550 37 H 9.279485 9.328296 7.022081 5.721889 5.844138 38 H 11.212664 10.999971 8.625078 7.392724 7.329262 39 H 13.427758 13.012473 10.638100 9.481866 9.281450 40 H 12.381029 11.361385 9.251330 8.409310 7.941568 41 H 9.910314 8.963275 6.817133 5.928365 5.508978 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064911 3.639397 2.650409 22 C 3.088599 4.139922 4.662530 4.592852 3.875155 23 C 4.715959 5.577409 6.323498 6.625960 6.135023 24 C 4.820075 5.568042 6.007107 6.186777 5.769619 25 C 6.076267 6.649511 6.900623 7.103970 6.835685 26 C 7.117820 7.662457 8.026863 8.355838 8.122727 27 C 8.330957 8.774354 9.005042 9.331510 9.188232 28 C 8.636383 8.996453 9.002753 9.223589 9.150621 29 C 7.811396 8.161274 8.023416 8.114919 8.038944 30 C 6.503808 6.954324 6.912324 6.977333 6.801543 31 C 10.003399 10.292260 10.215351 10.439684 10.434615 32 H 5.542351 6.151442 6.821021 6.422998 5.614801 33 H 5.553288 6.154423 6.026913 4.910637 3.901626 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383880 3.707711 2.727290 37 H 5.540314 6.346034 7.181658 7.589427 7.141488 38 H 7.142803 7.748148 8.297243 8.704324 8.420665 39 H 9.176889 9.611825 9.914157 10.307552 10.173914 40 H 8.327783 8.601455 8.286614 8.284630 8.272071 41 H 5.986743 6.428273 6.241237 6.155527 5.961927 42 H 4.316297 5.255774 5.275260 4.260730 2.959180 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462702 10.891163 33 H 5.004227 6.456257 8.791100 8.601125 9.774763 34 H 2.957806 3.053307 4.256113 4.662597 6.006909 35 H 4.884520 5.290009 6.705990 6.302890 7.011559 36 H 1.085515 2.132786 4.487766 3.915236 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476920 6.202065 7.348241 43 H 3.088172 4.117980 6.093899 6.143293 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231735 13.614573 12.742868 11.368140 33 H 11.064295 12.184794 12.158876 11.007403 9.758414 34 H 6.903651 8.188265 8.664672 7.980567 6.655798 35 H 8.074048 8.937142 8.865980 7.918077 6.934137 36 H 6.279606 7.341880 7.314919 6.218862 4.926315 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626686 9.738898 9.746280 8.644147 7.374199 43 H 8.543100 9.755014 9.981925 9.051239 7.732906 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061738 5.527240 6.130953 0.000000 35 H 9.992815 7.849689 7.017683 4.186072 0.000000 36 H 8.633566 6.862101 4.857735 3.968878 5.133713 37 H 6.629228 9.746043 9.767421 4.952514 7.506902 38 H 4.585855 11.765843 11.286069 6.767795 8.398907 39 H 2.674226 14.043822 13.169406 8.954128 9.822046 40 H 2.674246 13.218566 11.182814 8.615284 8.125989 41 H 4.599750 10.742170 8.866485 6.285968 6.313696 42 H 11.053987 5.194374 2.568139 4.800212 6.249699 43 H 11.343256 4.809710 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235953 0.000000 39 H 8.346271 4.693898 2.458676 0.000000 40 H 6.532989 6.343169 4.959135 4.302032 0.000000 41 H 4.108966 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871691 10.715924 8.898195 43 H 3.242772 6.967332 8.596909 10.638629 9.472877 41 42 43 41 H 0.000000 42 H 6.538573 0.000000 43 H 7.079558 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637326 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3667732830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-53857.chk" B after Tr= 0.000025 -0.000015 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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1037 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2092 1813. Error on total polarization charges = 0.01022 SCF Done: E(RM062X) = -1754.22408602 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 -0.000000484 -0.000000105 -0.000001126 2 9 0.000000246 0.000002073 -0.000000077 3 9 0.000000574 0.000001104 0.000001088 4 8 -0.000000257 0.000000758 -0.000000864 5 1 -0.000000227 0.000001193 -0.000000971 6 7 0.000000408 0.000002259 0.000000131 7 7 -0.000000039 0.000001745 -0.000000572 8 7 0.000000152 0.000001298 -0.000000115 9 7 -0.000000103 -0.000000724 0.000000039 10 7 -0.000000169 -0.000003572 0.000000725 11 6 0.000000095 0.000002213 -0.000000433 12 6 0.000000352 0.000001605 0.000000434 13 6 0.000000095 0.000000605 -0.000000055 14 6 0.000000012 0.000000563 -0.000000254 15 6 0.000000192 0.000000951 0.000000226 16 6 0.000000128 0.000001286 -0.000000085 17 6 0.000000300 0.000001667 0.000000228 18 6 0.000000612 0.000001649 0.000000885 19 6 0.000000749 0.000001292 0.000001195 20 6 0.000000428 0.000001206 0.000000835 21 6 0.000000025 0.000000136 0.000000057 22 6 -0.000000176 -0.000000262 -0.000000295 23 6 -0.000000521 -0.000000697 -0.000001048 24 6 -0.000000295 -0.000001011 -0.000000484 25 6 -0.000000289 -0.000001557 -0.000000212 26 6 -0.000000495 -0.000001865 -0.000000607 27 6 -0.000000451 -0.000002367 -0.000000368 28 6 -0.000000239 -0.000002596 0.000000296 29 6 -0.000000041 -0.000002301 0.000000688 30 6 -0.000000067 -0.000001767 0.000000436 31 6 -0.000000216 -0.000003139 0.000000465 32 1 0.000000042 0.000002697 -0.000000796 33 1 0.000000522 0.000001379 0.000000821 34 1 -0.000000085 0.000001275 -0.000000622 35 1 0.000000652 0.000001650 0.000001161 36 1 0.000000176 -0.000000173 0.000000476 37 1 -0.000000691 -0.000000826 -0.000001473 38 1 -0.000000663 -0.000001697 -0.000001110 39 1 -0.000000612 -0.000002623 -0.000000692 40 1 0.000000142 -0.000002463 0.000001175 41 1 0.000000086 -0.000001536 0.000000752 42 1 0.000000238 0.000000397 0.000000478 43 1 -0.000000106 0.000000282 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.73D-12 DEPred=-4.46D-11 R= 6.12D-02 Trust test= 6.12D-02 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00042 0.00119 0.00217 0.00273 0.00687 Eigenvalues --- 0.01117 0.01210 0.01536 0.01554 0.01702 Eigenvalues --- 0.01816 0.01866 0.01943 0.02003 0.02065 Eigenvalues --- 0.02097 0.02125 0.02145 0.02168 0.02186 Eigenvalues --- 0.02188 0.02207 0.02229 0.02339 0.02392 Eigenvalues --- 0.02448 0.02521 0.02577 0.02674 0.02801 Eigenvalues --- 0.03234 0.03410 0.04320 0.05336 0.05489 Eigenvalues --- 0.05723 0.05890 0.06699 0.06737 0.07442 Eigenvalues --- 0.07768 0.08259 0.09164 0.09900 0.12358 Eigenvalues --- 0.13253 0.14564 0.15413 0.15673 0.15887 Eigenvalues --- 0.15996 0.16005 0.16024 0.16091 0.16238 Eigenvalues --- 0.16916 0.17258 0.18008 0.19441 0.20586 Eigenvalues --- 0.21824 0.22232 0.22764 0.22865 0.23601 Eigenvalues --- 0.23976 0.24128 0.24609 0.24958 0.25051 Eigenvalues --- 0.25503 0.25878 0.27520 0.28518 0.28618 Eigenvalues --- 0.29951 0.30221 0.31239 0.32456 0.32752 Eigenvalues --- 0.32975 0.33669 0.34431 0.34618 0.35013 Eigenvalues --- 0.35061 0.35267 0.35321 0.35404 0.35433 Eigenvalues --- 0.35460 0.35576 0.35677 0.35967 0.36070 Eigenvalues --- 0.36189 0.37622 0.39631 0.40034 0.42319 Eigenvalues --- 0.42620 0.43862 0.45844 0.46215 0.46550 Eigenvalues --- 0.46819 0.47890 0.48704 0.49222 0.49782 Eigenvalues --- 0.51172 0.51960 0.52466 0.53195 0.54384 Eigenvalues --- 0.55568 0.56917 0.57810 0.58766 0.61536 Eigenvalues --- 0.64856 0.68575 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.86260920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.71883 0.22260 0.05858 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 0.00000 -0.00000 -0.00000 -0.00000 3.29505 R2 3.23898 -0.00000 0.00000 -0.00000 -0.00000 3.23898 R3 2.53581 0.00000 0.00000 0.00000 0.00000 2.53581 R4 2.54979 -0.00000 0.00000 -0.00000 -0.00000 2.54979 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60621 -0.00000 -0.00000 -0.00000 -0.00000 2.60621 R7 2.56113 0.00000 0.00000 -0.00000 0.00000 2.56113 R8 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49599 -0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R12 2.74948 -0.00000 0.00000 -0.00000 -0.00000 2.74948 R13 2.45742 0.00000 0.00000 0.00000 0.00000 2.45742 R14 2.60390 -0.00000 -0.00000 -0.00000 -0.00000 2.60390 R15 2.18840 0.00000 -0.00000 0.00000 0.00000 2.18840 R16 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86575 0.00000 -0.00000 0.00000 -0.00000 2.86575 R19 2.05414 0.00000 -0.00000 -0.00000 -0.00000 2.05414 R20 2.06603 -0.00000 0.00000 -0.00000 0.00000 2.06603 R21 2.95052 0.00000 0.00000 0.00000 0.00000 2.95052 R22 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R23 2.79925 0.00000 -0.00000 0.00000 -0.00000 2.79925 R24 2.78102 0.00000 -0.00000 0.00000 0.00000 2.78102 R25 2.98094 0.00000 -0.00000 -0.00000 -0.00000 2.98094 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54481 R27 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74540 0.00000 -0.00000 0.00000 -0.00000 2.74540 R29 2.54414 0.00000 0.00000 -0.00000 0.00000 2.54414 R30 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R31 2.51889 -0.00000 0.00000 -0.00000 -0.00000 2.51889 R32 2.79272 0.00000 -0.00000 0.00000 -0.00000 2.79272 R33 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R34 2.58568 -0.00000 -0.00000 -0.00000 -0.00000 2.58568 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78793 -0.00000 0.00000 0.00000 0.00000 2.78793 R37 2.64841 0.00000 -0.00000 0.00000 0.00000 2.64841 R38 2.64718 -0.00000 -0.00000 0.00000 0.00000 2.64718 R39 2.61838 -0.00000 0.00000 -0.00000 -0.00000 2.61838 R40 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R41 2.64613 -0.00000 -0.00000 -0.00000 -0.00000 2.64613 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71726 -0.00000 0.00000 -0.00000 -0.00000 2.71726 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 2.04721 -0.00000 0.00000 -0.00000 0.00000 2.04721 A1 1.55373 -0.00000 -0.00000 0.00000 0.00000 1.55373 A2 1.87038 -0.00000 -0.00000 0.00000 -0.00000 1.87038 A3 1.79480 -0.00000 -0.00000 0.00000 -0.00000 1.79480 A4 1.79503 0.00000 -0.00000 0.00000 -0.00000 1.79503 A5 1.91224 0.00000 0.00000 -0.00000 0.00000 1.91224 A6 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A7 2.27349 -0.00000 -0.00000 0.00000 0.00000 2.27349 A8 1.94973 -0.00000 -0.00000 -0.00000 -0.00000 1.94973 A9 1.99853 -0.00000 0.00000 -0.00000 -0.00000 1.99853 A10 2.15966 0.00000 -0.00000 0.00000 -0.00000 2.15966 A11 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92416 0.00000 0.00000 -0.00000 0.00000 1.92416 A13 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A14 2.14197 0.00000 -0.00000 0.00000 0.00000 2.14197 A15 1.92394 0.00000 -0.00000 0.00000 0.00000 1.92394 A16 1.88831 -0.00000 -0.00000 0.00000 0.00000 1.88831 A17 1.90419 -0.00000 0.00000 -0.00000 0.00000 1.90419 A18 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 A19 1.87324 -0.00000 -0.00000 0.00000 -0.00000 1.87324 A20 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A21 1.97956 -0.00000 -0.00000 0.00000 0.00000 1.97956 A22 2.00553 0.00000 -0.00000 -0.00000 -0.00000 2.00553 A23 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11721 A25 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A26 2.03165 -0.00000 -0.00000 0.00000 -0.00000 2.03165 A27 2.14726 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94778 0.00000 0.00000 -0.00000 0.00000 1.94778 A29 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A30 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A31 2.10005 -0.00000 0.00000 -0.00000 0.00000 2.10005 A32 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A33 2.09760 0.00000 -0.00000 -0.00000 -0.00000 2.09760 A34 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A35 2.07424 0.00000 0.00000 -0.00000 0.00000 2.07424 A36 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A37 2.01819 -0.00000 0.00000 -0.00000 0.00000 2.01819 A38 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 A39 2.18067 0.00000 -0.00000 0.00000 -0.00000 2.18067 A40 2.15238 0.00000 -0.00000 0.00000 0.00000 2.15238 A41 2.06045 -0.00000 -0.00000 0.00000 -0.00000 2.06045 A42 2.12857 0.00000 -0.00000 0.00000 -0.00000 2.12857 A43 2.08576 0.00000 0.00000 -0.00000 0.00000 2.08576 A44 2.18382 -0.00000 -0.00000 -0.00000 -0.00000 2.18382 A45 2.03202 0.00000 -0.00000 -0.00000 -0.00000 2.03202 A46 2.12836 0.00000 0.00000 0.00000 0.00000 2.12836 A47 1.93499 0.00000 -0.00000 0.00000 -0.00000 1.93499 A48 1.94957 -0.00000 -0.00000 -0.00000 -0.00000 1.94957 A49 1.99277 0.00000 0.00000 -0.00000 -0.00000 1.99277 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A54 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 A55 1.99629 0.00000 -0.00000 0.00000 0.00000 1.99629 A56 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A57 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 A58 2.11684 -0.00000 -0.00000 -0.00000 -0.00000 2.11684 A59 2.08743 0.00000 -0.00000 0.00000 0.00000 2.08743 A60 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A61 2.10672 0.00000 -0.00000 0.00000 -0.00000 2.10672 A62 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A63 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A64 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A65 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A66 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A67 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 A71 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10634 -0.00000 -0.00000 -0.00000 -0.00000 2.10634 A74 2.07826 0.00000 -0.00000 -0.00000 -0.00000 2.07826 A75 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A76 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A77 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 D1 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00879 D2 3.13809 -0.00000 -0.00000 0.00000 0.00000 3.13809 D3 -0.00850 0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -0.89811 -0.00000 -0.00000 0.00000 -0.00000 -0.89811 D6 1.64378 -0.00000 -0.00000 0.00000 0.00000 1.64378 D7 2.86326 0.00000 -0.00000 0.00000 -0.00000 2.86326 D8 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D9 3.13460 -0.00000 -0.00000 0.00000 0.00000 3.13460 D10 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D11 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D12 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D13 3.13359 0.00000 0.00000 -0.00000 0.00000 3.13359 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 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D17 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D18 -3.13681 -0.00000 -0.00000 0.00000 -0.00000 -3.13681 D19 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D20 -0.82765 0.00000 0.00000 -0.00000 0.00000 -0.82765 D21 -2.98107 0.00000 0.00000 -0.00000 0.00000 -2.98107 D22 1.22519 0.00000 0.00000 -0.00000 0.00000 1.22519 D23 2.30569 0.00000 0.00000 -0.00000 0.00000 2.30569 D24 0.15227 0.00000 0.00000 -0.00000 0.00000 0.15227 D25 -1.92465 0.00000 0.00000 -0.00000 0.00000 -1.92465 D26 -0.00644 0.00000 0.00000 -0.00000 0.00000 -0.00644 D27 -3.13647 0.00000 0.00000 -0.00000 0.00000 -3.13647 D28 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D29 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D30 1.20837 0.00000 0.00000 -0.00000 0.00000 1.20837 D31 -1.29080 -0.00000 0.00000 -0.00000 0.00000 -1.29080 D32 -2.59489 -0.00000 0.00000 -0.00000 0.00000 -2.59489 D33 -2.96569 0.00000 0.00000 -0.00000 0.00000 -2.96569 D34 0.81832 0.00000 0.00000 -0.00000 0.00000 0.81832 D35 -0.48577 0.00000 0.00000 -0.00000 0.00000 -0.48577 D36 -0.86350 0.00000 0.00000 -0.00000 0.00000 -0.86350 D37 2.92051 0.00000 0.00000 -0.00000 0.00000 2.92051 D38 1.61642 -0.00000 0.00000 -0.00000 0.00000 1.61642 D39 -0.03985 -0.00000 -0.00000 -0.00000 -0.00000 -0.03985 D40 -2.55996 0.00000 0.00000 0.00000 0.00000 -2.55996 D41 2.45053 -0.00000 -0.00000 -0.00000 -0.00000 2.45053 D42 -0.06958 0.00000 0.00000 0.00000 0.00000 -0.06958 D43 0.07449 0.00000 0.00000 0.00000 0.00000 0.07449 D44 2.66975 -0.00000 0.00000 0.00000 0.00000 2.66975 D45 -2.39753 0.00000 0.00000 0.00000 0.00000 -2.39752 D46 0.19774 0.00000 0.00000 -0.00000 0.00000 0.19774 D47 -2.86869 0.00000 0.00000 0.00000 0.00000 -2.86868 D48 0.28796 0.00000 0.00000 0.00000 0.00000 0.28796 D49 -0.27983 0.00000 0.00000 -0.00000 0.00000 -0.27983 D50 2.87682 -0.00000 0.00000 -0.00000 0.00000 2.87682 D51 2.30128 0.00000 0.00000 -0.00000 0.00000 2.30128 D52 -0.82526 0.00000 0.00000 -0.00000 0.00000 -0.82526 D53 0.05978 -0.00000 -0.00000 0.00000 -0.00000 0.05978 D54 3.06512 -0.00000 -0.00000 0.00000 -0.00000 3.06512 D55 -2.48636 0.00000 -0.00000 0.00000 -0.00000 -2.48636 D56 0.51898 -0.00000 -0.00000 0.00000 -0.00000 0.51898 D57 1.22670 -0.00000 -0.00000 0.00000 -0.00000 1.22669 D58 -2.05115 -0.00000 -0.00000 0.00000 -0.00000 -2.05115 D59 -0.20718 0.00000 -0.00000 0.00000 -0.00000 -0.20718 D60 -2.55908 -0.00000 -0.00000 -0.00000 -0.00000 -2.55908 D61 2.32200 0.00000 0.00000 0.00000 0.00000 2.32200 D62 -0.02990 0.00000 0.00000 0.00000 0.00000 -0.02990 D63 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D64 -0.21029 0.00000 -0.00000 0.00000 -0.00000 -0.21029 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.91614 0.00000 0.00000 0.00000 0.00000 2.91614 D67 -2.83433 0.00000 -0.00000 -0.00000 -0.00000 -2.83433 D68 0.50654 0.00000 -0.00000 0.00000 -0.00000 0.50654 D69 0.50554 -0.00000 -0.00000 -0.00000 -0.00000 0.50554 D70 -2.43677 -0.00000 -0.00000 0.00000 -0.00000 -2.43677 D71 -0.26981 0.00000 0.00000 0.00000 0.00000 -0.26981 D72 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 D73 2.74810 -0.00000 0.00000 -0.00000 0.00000 2.74810 D74 -0.25174 0.00000 0.00000 -0.00000 0.00000 -0.25174 D75 -0.11253 -0.00000 -0.00000 -0.00000 -0.00001 -0.11254 D76 3.01609 -0.00000 -0.00000 -0.00000 -0.00001 3.01608 D77 1.20739 -0.00000 -0.00000 -0.00000 -0.00001 1.20739 D78 -1.94717 -0.00000 -0.00000 -0.00000 -0.00001 -1.94718 D79 -2.72965 0.00000 -0.00000 -0.00000 -0.00001 -2.72966 D80 0.39897 -0.00000 -0.00000 -0.00000 -0.00001 0.39896 D81 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D82 -3.13709 0.00000 0.00000 -0.00000 0.00000 -3.13709 D83 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D84 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D85 -3.11819 0.00000 0.00000 0.00000 0.00000 -3.11818 D86 0.02440 0.00000 0.00000 0.00000 0.00000 0.02441 D87 0.02598 0.00000 0.00000 0.00000 0.00000 0.02598 D88 -3.11462 0.00000 0.00000 0.00000 0.00000 -3.11461 D89 -3.13902 -0.00000 -0.00000 0.00000 -0.00000 -3.13902 D90 0.00426 -0.00000 -0.00000 0.00000 0.00000 0.00426 D91 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D92 -3.13833 0.00000 0.00000 -0.00000 0.00000 -3.13833 D93 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D94 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D97 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D98 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D99 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D100 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D101 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D106 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D107 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D108 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D109 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D112 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.498566D-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) 1.3419 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3791 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3553 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3409 -DE/DX = 0.0 ! ! R12 R(8,13) 1.455 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3004 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3779 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1581 -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) 1.5613 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4696 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4813 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4717 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5774 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3467 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4528 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3463 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3329 -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) 1.3683 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4753 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4015 -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) 1.0844 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4003 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4379 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3869 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0221 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1647 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8342 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8475 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5632 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1738 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2616 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7112 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5076 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7395 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7529 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2461 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0277 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7257 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2337 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.192 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1023 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4874 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3287 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.453 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4205 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9086 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7125 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3072 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8215 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4047 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.029 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5998 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9779 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.7026 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.324 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4866 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1838 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8693 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8453 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2808 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.6335 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3179 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9431 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3223 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0551 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.9578 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.5051 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1237 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4262 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9459 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8668 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.7019 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1771 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.617 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2021 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7075 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.2655 -DE/DX = 0.0 ! ! A54 A(24,23,37) 129.0263 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.379 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0634 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5575 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.286 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6011 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1129 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7059 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.418 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8761 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5855 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4479 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9665 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3188 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.7997 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8815 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5923 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9416 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4661 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6846 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0753 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2401 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0074 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0093 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5035 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7993 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4871 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7879 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4579 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.1818 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.0528 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3842 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5991 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3134 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4205 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0756 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5414 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2903 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6933 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1599 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5875 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7261 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.0213 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.421 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.8026 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.1983 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1062 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.7245 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.2746 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3688 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.7064 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.0219 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8917 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.2346 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -73.9575 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.6764 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9216 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.8863 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.8327 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.4748 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.333 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.6141 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2831 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6746 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4048 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9868 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2678 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9656 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.3681 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3298 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.3635 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.4991 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.0329 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.8297 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.8537 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.2838 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.4251 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6183 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.4578 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.7354 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.2843 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.5225 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8704 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.6244 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0409 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7131 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5482 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0486 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3204 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.0828 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3953 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.0227 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.9655 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.6164 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4587 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.2664 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.4544 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4234 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.4479 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.8087 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.1781 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.5652 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.3979 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.8588 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3995 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.7422 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.9062 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0479 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -178.6588 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 1.3983 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 1.4888 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -178.4541 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.8529 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.244 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0903 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.8128 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.8778 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0927 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0663 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9632 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.049 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.999 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.8556 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0945 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9816 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9332 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.0313 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0406 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9924 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9949 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0278 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0016 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9718 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9652 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662882 5.297847 7.303303 2 9 0 -1.115658 7.886300 3.839858 3 9 0 3.871842 9.625138 3.880082 4 8 0 3.127818 5.625985 4.908675 5 1 0 3.270953 5.387739 3.971066 6 7 0 5.252025 7.466616 0.949483 7 7 0 4.356824 6.058994 2.460682 8 7 0 4.951656 7.099795 3.082306 9 7 0 2.052678 7.546148 8.478877 10 7 0 -0.381763 9.414910 15.449817 11 6 0 4.559851 6.325038 1.182960 12 6 0 5.477006 7.928142 2.168047 13 6 0 4.940473 7.187628 4.534569 14 6 0 3.542874 6.931904 5.064725 15 6 0 2.414135 8.001708 4.925901 16 6 0 1.062395 7.494021 4.595300 17 6 0 0.109783 8.335856 4.151095 18 6 0 0.327107 9.769100 4.247139 19 6 0 1.611732 10.168296 4.193285 20 6 0 2.643281 9.340756 4.360038 21 6 0 3.073873 7.582668 6.296113 22 6 0 2.299755 6.919816 7.366342 23 6 0 1.022815 5.519427 8.877785 24 6 0 1.327074 6.766043 9.352728 25 6 0 0.954273 7.320383 10.668123 26 6 0 0.240993 6.558372 11.603383 27 6 0 -0.105550 7.092120 12.834185 28 6 0 0.262369 8.406722 13.145975 29 6 0 0.975719 9.178367 12.222447 30 6 0 1.316726 8.633828 10.993399 31 6 0 -0.094527 8.965117 14.422070 32 1 0 4.195764 5.673637 0.401751 33 1 0 5.998551 8.836193 2.433831 34 1 0 0.841153 6.442057 4.726852 35 1 0 -0.509974 10.399746 4.541504 36 1 0 3.695255 8.382481 6.686660 37 1 0 0.469861 4.725174 9.357387 38 1 0 -0.047717 5.538380 11.374884 39 1 0 -0.657325 6.498925 13.554521 40 1 0 1.257580 10.195556 12.470297 41 1 0 1.868603 9.222110 10.270230 42 1 0 5.320257 8.165801 4.818328 43 1 0 5.591579 6.411154 4.944996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139633 0.000000 3 F 5.943348 5.282076 0.000000 4 O 2.826297 4.925291 4.195807 0.000000 5 H 3.701051 5.049988 4.280758 0.977937 0.000000 6 N 7.612919 7.005554 3.892625 4.855449 4.168493 7 N 5.593536 5.932052 3.868757 2.773197 1.977614 8 N 5.646225 6.164802 2.860035 2.972226 2.558474 9 N 2.566860 5.628016 5.364744 4.193959 5.144248 10 N 9.353955 11.733132 12.328670 11.738346 12.701266 11 C 6.848806 6.458177 4.317231 4.052203 3.211436 12 C 6.916418 6.801465 2.896103 4.281315 3.817223 13 C 4.688257 6.135755 2.740763 2.421653 2.518815 14 C 3.348991 4.910509 2.960592 1.379148 1.911669 15 C 3.677945 3.694895 2.419540 2.480665 2.911817 16 C 3.537943 2.338481 3.598081 2.802451 3.115095 17 C 4.645215 1.341892 3.986074 4.126241 4.326292 18 C 5.578220 2.406737 3.566595 5.044504 5.285714 19 C 5.778936 3.573664 2.345466 4.841786 5.065187 20 C 5.095989 4.063946 1.349293 3.786199 4.021394 21 C 2.868054 4.865959 3.262766 2.399271 3.203498 22 C 1.743664 5.003522 4.684467 2.898243 3.849466 23 C 1.713995 5.962874 7.067592 4.494021 5.398830 24 C 2.543326 6.132997 6.678332 4.928693 5.885633 25 C 3.989335 7.157519 7.739613 6.384866 7.345250 26 C 4.701210 7.992260 9.068489 7.349981 8.294776 27 C 6.077617 9.085646 10.119871 8.684350 9.636419 28 C 6.764862 9.421975 10.018464 9.154038 10.116561 29 C 6.303063 8.735622 8.842069 8.410839 9.366016 30 C 4.986522 7.592657 7.623031 7.025030 7.979303 31 C 8.198426 10.685961 11.282784 10.584800 11.547622 32 H 7.361259 6.702810 5.274284 4.631970 3.698246 33 H 7.418198 7.313766 2.690161 4.967031 4.657758 34 H 2.936419 2.588766 4.475947 2.434722 2.754402 35 H 6.195015 2.678912 4.498645 6.013081 6.304048 36 H 3.745097 5.612073 3.074453 3.328886 4.064845 37 H 2.443464 6.553603 8.098394 5.259965 6.107174 38 H 4.422870 7.964285 9.393433 7.204412 8.114973 39 H 6.775225 9.823927 11.130199 9.478395 10.416752 40 H 7.130894 9.243884 8.997307 9.030885 9.970241 41 H 4.923902 7.213868 6.708904 6.577538 7.506561 42 H 5.270355 6.515867 2.260061 3.356429 3.554592 43 H 4.715477 6.955891 3.797529 2.586103 2.716841 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184883 1.350373 0.000000 9 N 8.181316 6.613576 6.142173 0.000000 10 N 15.677853 14.227930 13.666032 7.616611 0.000000 11 C 1.355292 1.320823 2.088366 7.810726 15.411361 12 C 1.322316 2.198671 1.340903 7.190168 14.592500 13 C 3.609396 2.432173 1.454960 4.901578 12.346239 14 C 4.488020 2.864529 2.437794 3.775502 11.376213 15 C 4.914452 3.691271 3.263633 3.600254 10.980300 16 C 5.553893 4.179612 4.191768 4.008186 11.117371 17 C 6.119522 5.106756 5.110175 4.809176 11.360769 18 C 6.358520 5.761505 5.465206 5.082000 11.230670 19 C 5.574321 5.236774 4.669589 5.043451 11.456488 20 C 4.685064 4.160978 3.461661 4.531475 11.495199 21 C 5.774449 4.321814 3.753371 2.410111 9.954337 22 C 7.084558 5.388696 5.041620 1.300413 8.874604 23 C 9.194332 7.251618 7.177808 2.308104 7.767833 24 C 9.301106 7.561719 7.250323 1.377926 6.863754 25 C 10.627512 8.973881 8.577432 2.459727 5.388565 26 C 11.808511 10.038846 9.751525 3.744388 4.831427 27 C 13.041856 11.339740 10.985196 4.881884 3.509013 28 C 13.211165 11.681262 11.179218 5.072238 2.595965 29 C 12.177709 10.791405 10.181882 4.223540 3.509220 30 C 10.850309 9.416965 8.840327 2.836811 4.832661 31 C 14.571949 13.089495 12.551240 6.476534 1.158051 32 H 2.151853 2.100866 3.129005 8.563824 16.167720 33 H 2.153213 3.226270 2.128752 7.333261 14.507212 34 H 5.896951 4.200263 4.475867 4.094448 11.194434 35 H 7.396384 6.845266 6.545864 5.496646 10.953430 36 H 6.014777 4.867767 4.026810 2.570905 9.720128 37 H 10.053728 8.028206 8.068578 3.351863 7.735411 38 H 11.853031 9.956607 9.808088 4.102395 5.634195 39 H 13.955064 12.182302 11.894915 5.848329 3.488703 40 H 12.495273 11.265383 10.552929 4.856230 3.489182 41 H 10.070036 8.785533 8.104054 2.460015 5.650614 42 H 3.932108 3.305349 2.070268 4.945772 12.128555 43 H 4.146495 2.796507 2.086466 5.128386 12.452093 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481697 2.537057 0.000000 14 C 4.058402 3.622720 1.516490 0.000000 15 C 4.628706 4.122178 2.682955 1.561347 0.000000 16 C 5.024220 5.056561 3.890637 2.586332 1.481298 17 C 5.714571 5.736357 4.980065 3.819937 2.453980 18 C 6.258345 5.850915 5.294314 4.365694 2.817815 19 C 5.702990 4.905122 4.481224 3.868197 2.423774 20 C 4.781382 3.851012 3.153333 2.666161 1.471652 21 C 5.471206 4.789084 2.596784 1.469616 1.577444 22 C 6.610296 6.175266 3.881243 2.615900 2.671952 23 C 8.507054 8.406088 6.082307 4.783850 4.869793 24 C 8.797184 8.378070 6.037304 4.829519 4.722856 25 C 10.196039 9.647579 7.316276 6.184646 5.963935 26 C 11.282384 10.877392 8.511710 7.334575 7.168998 27 C 12.573998 12.067741 9.713655 8.584939 8.349678 28 C 12.880819 12.162910 9.875584 8.845531 8.506689 29 C 11.952312 11.086731 8.876136 7.929052 7.529486 30 C 10.587403 9.782268 7.545828 6.557550 6.198260 31 C 14.279611 13.501051 11.237142 10.243268 9.869082 32 H 1.080357 3.137543 4.463961 4.873687 5.390922 33 H 3.152845 1.080373 2.872350 4.071642 4.444639 34 H 5.138247 5.499734 4.171004 2.766480 2.224052 35 H 7.320259 6.898265 6.326541 5.359596 3.801153 36 H 5.938966 4.878415 2.758575 2.181299 2.210550 37 H 9.279485 9.328296 7.022081 5.721889 5.844138 38 H 11.212664 10.999971 8.625078 7.392724 7.329262 39 H 13.427758 13.012473 10.638100 9.481866 9.281450 40 H 12.381029 11.361385 9.251330 8.409310 7.941568 41 H 9.910314 8.963275 6.817133 5.928365 5.508978 42 H 4.145181 2.665529 1.087004 2.177682 2.912738 43 H 3.901896 3.166358 1.093298 2.117240 3.553361 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.416165 1.452805 0.000000 19 C 2.759554 2.369698 1.346299 0.000000 20 C 2.442331 2.733513 2.358154 1.332938 0.000000 21 C 2.635653 3.735535 4.064911 3.639397 2.650409 22 C 3.088599 4.139922 4.662530 4.592852 3.875155 23 C 4.715959 5.577409 6.323498 6.625960 6.135023 24 C 4.820075 5.568042 6.007107 6.186777 5.769619 25 C 6.076267 6.649511 6.900623 7.103970 6.835685 26 C 7.117820 7.662457 8.026863 8.355838 8.122727 27 C 8.330957 8.774354 9.005042 9.331510 9.188232 28 C 8.636383 8.996453 9.002753 9.223589 9.150621 29 C 7.811396 8.161274 8.023416 8.114919 8.038944 30 C 6.503808 6.954324 6.912324 6.977333 6.801543 31 C 10.003399 10.292260 10.215351 10.439684 10.434615 32 H 5.542351 6.151442 6.821021 6.422998 5.614801 33 H 5.553288 6.154423 6.026913 4.910637 3.901626 34 H 1.082997 2.110183 3.400527 3.842310 3.432882 35 H 3.304312 2.190014 1.088609 2.162513 3.331278 36 H 3.477801 4.391682 4.383880 3.707711 2.727290 37 H 5.540314 6.346034 7.181658 7.589427 7.141488 38 H 7.142803 7.748148 8.297243 8.704324 8.420665 39 H 9.176889 9.611825 9.914157 10.307552 10.173914 40 H 8.327783 8.601455 8.286614 8.284630 8.272071 41 H 5.986743 6.428273 6.241237 6.155527 5.961927 42 H 4.316297 5.255774 5.275260 4.260730 2.959180 43 H 4.669946 5.863859 6.283110 5.524524 4.197285 21 22 23 24 25 21 C 0.000000 22 C 1.477844 0.000000 23 C 3.889581 2.424072 0.000000 24 C 3.614012 2.217089 1.368282 0.000000 25 C 4.865796 3.587831 2.540365 1.475310 0.000000 26 C 6.102582 4.724580 3.019857 2.507618 1.401478 27 C 7.286684 5.975993 4.404506 3.778794 2.422221 28 C 7.450116 6.306028 5.208858 4.267804 2.792600 29 C 6.486134 5.516872 4.957502 3.765375 2.422496 30 C 5.124159 4.130342 3.776467 2.486068 1.400826 31 C 8.830691 7.726522 6.622713 5.705708 4.230514 32 H 6.296550 7.324844 9.051770 9.462702 10.891163 33 H 5.004227 6.456257 8.791100 8.601125 9.774763 34 H 2.957806 3.053307 4.256113 4.662597 6.006909 35 H 4.884520 5.290009 6.705990 6.302890 7.011559 36 H 1.085515 2.132786 4.487766 3.915236 4.949048 37 H 4.931283 3.482704 1.080099 2.213590 2.947507 38 H 6.302171 4.846380 2.716965 2.736114 2.163107 39 H 8.232911 6.871319 5.064992 4.654488 3.406367 40 H 6.945981 6.153613 5.901478 4.635259 3.406823 41 H 4.464756 3.730820 4.045259 2.677187 2.147297 42 H 2.751387 4.143463 6.476920 6.202065 7.348241 43 H 3.088172 4.117980 6.093899 6.143293 7.421959 26 27 28 29 30 26 C 0.000000 27 C 1.385588 0.000000 28 C 2.407581 1.400269 0.000000 29 C 2.790598 2.428126 1.399003 0.000000 30 C 2.415947 2.790739 2.407661 1.386855 0.000000 31 C 3.721558 2.455528 1.437914 2.455452 3.722522 32 H 11.912159 13.231735 13.614573 12.742868 11.368140 33 H 11.064295 12.184794 12.158876 11.007403 9.758414 34 H 6.903651 8.188265 8.664672 7.980567 6.655798 35 H 8.074048 8.937142 8.865980 7.918077 6.934137 36 H 6.279606 7.341880 7.314919 6.218862 4.926315 37 H 2.908177 4.245193 5.286800 5.319342 4.321030 38 H 1.084412 2.132373 3.385307 3.874958 3.404267 39 H 2.148825 1.084075 2.156950 3.408909 3.874794 40 H 3.874803 3.409084 2.155671 1.084227 2.150283 41 H 3.394394 3.874016 3.393340 2.147162 1.083336 42 H 8.626686 9.738898 9.746280 8.644147 7.374199 43 H 8.543100 9.755014 9.981925 9.051239 7.732906 31 32 33 34 35 31 C 0.000000 32 H 15.026968 0.000000 33 H 13.448423 4.169070 0.000000 34 H 10.061738 5.527240 6.130953 0.000000 35 H 9.992815 7.849689 7.017683 4.186072 0.000000 36 H 8.633566 6.862101 4.857735 3.968878 5.133713 37 H 6.629228 9.746043 9.767421 4.952514 7.506902 38 H 4.585855 11.765843 11.286069 6.767795 8.398907 39 H 2.674226 14.043822 13.169406 8.954128 9.822046 40 H 2.674246 13.218566 11.182814 8.615284 8.125989 41 H 4.599750 10.742170 8.866485 6.285968 6.313696 42 H 11.053987 5.194374 2.568139 4.800212 6.249699 43 H 11.343256 4.809710 3.514597 4.755533 7.300727 36 37 38 39 40 36 H 0.000000 37 H 5.559842 0.000000 38 H 6.639141 2.235953 0.000000 39 H 8.346271 4.693898 2.458676 0.000000 40 H 6.532989 6.343169 4.959135 4.302032 0.000000 41 H 4.108966 4.797103 4.296791 4.958086 2.482185 42 H 2.485608 7.481130 8.871691 10.715924 8.898195 43 H 3.242772 6.967332 8.596909 10.638629 9.472877 41 42 43 41 H 0.000000 42 H 6.538573 0.000000 43 H 7.079558 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276406 0.0637326 0.0619463 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97191 -25.28312 -25.27258 -19.67271 -14.86760 Alpha occ. eigenvalues -- -14.80769 -14.77785 -14.77439 -14.76553 -10.66230 Alpha occ. eigenvalues -- -10.66005 -10.64807 -10.63898 -10.62905 -10.61947 Alpha occ. eigenvalues -- -10.61109 -10.61032 -10.60723 -10.60179 -10.60104 Alpha occ. eigenvalues -- -10.60039 -10.59139 -10.58919 -10.58588 -10.57888 Alpha occ. eigenvalues -- -10.57813 -10.57738 -10.57100 -10.56700 -10.54444 Alpha occ. eigenvalues -- -8.31730 -6.23696 -6.23467 -6.23284 -1.37968 Alpha occ. eigenvalues -- -1.37190 -1.21857 -1.19221 -1.09368 -1.02843 Alpha occ. eigenvalues -- -1.02538 -1.01276 -0.98537 -0.96418 -0.95068 Alpha occ. eigenvalues -- -0.90806 -0.90513 -0.86452 -0.86128 -0.85389 Alpha occ. eigenvalues -- -0.84545 -0.81322 -0.74891 -0.73326 -0.72782 Alpha occ. eigenvalues -- -0.71551 -0.70887 -0.70676 -0.69422 -0.66285 Alpha occ. eigenvalues -- -0.65010 -0.64007 -0.63919 -0.63521 -0.61693 Alpha occ. eigenvalues -- -0.61384 -0.59737 -0.59411 -0.57625 -0.56867 Alpha occ. eigenvalues -- -0.56720 -0.56293 -0.54912 -0.53852 -0.53558 Alpha occ. eigenvalues -- -0.53088 -0.52175 -0.51294 -0.50828 -0.50740 Alpha occ. eigenvalues -- -0.50411 -0.49126 -0.49052 -0.47899 -0.47767 Alpha occ. eigenvalues -- -0.47167 -0.46389 -0.45417 -0.44766 -0.44518 Alpha occ. eigenvalues -- -0.43999 -0.43133 -0.42252 -0.42066 -0.40299 Alpha occ. eigenvalues -- -0.40101 -0.39183 -0.36723 -0.36346 -0.35758 Alpha occ. eigenvalues -- -0.35584 -0.34693 -0.33954 -0.33236 -0.32603 Alpha occ. eigenvalues -- -0.30808 -0.28480 -0.26753 Alpha virt. eigenvalues -- -0.06700 -0.03402 0.00157 0.01954 0.03744 Alpha virt. eigenvalues -- 0.04803 0.06549 0.07748 0.07814 0.08717 Alpha virt. eigenvalues -- 0.09777 0.11471 0.12923 0.14249 0.14974 Alpha virt. eigenvalues -- 0.15302 0.15930 0.16689 0.17534 0.18009 Alpha virt. eigenvalues -- 0.18408 0.19201 0.19491 0.20399 0.20711 Alpha virt. eigenvalues -- 0.20792 0.21798 0.22520 0.23093 0.23502 Alpha virt. eigenvalues -- 0.24118 0.24449 0.24988 0.25656 0.27254 Alpha virt. eigenvalues -- 0.28076 0.28647 0.29224 0.29459 0.29805 Alpha virt. eigenvalues -- 0.31293 0.32093 0.33419 0.34326 0.34447 Alpha virt. eigenvalues -- 0.36265 0.36770 0.37072 0.38935 0.39658 Alpha virt. eigenvalues -- 0.40123 0.40934 0.42231 0.43525 0.44305 Alpha virt. eigenvalues -- 0.44930 0.47103 0.47722 0.49815 0.51074 Alpha virt. eigenvalues -- 0.51638 0.52785 0.53948 0.54125 0.54258 Alpha virt. eigenvalues -- 0.55284 0.55873 0.56255 0.56749 0.57379 Alpha virt. eigenvalues -- 0.58036 0.58114 0.58606 0.59243 0.59369 Alpha virt. eigenvalues -- 0.60138 0.60427 0.60733 0.61530 0.61981 Alpha virt. eigenvalues -- 0.62504 0.62830 0.63226 0.63791 0.63957 Alpha virt. eigenvalues -- 0.64710 0.64821 0.65041 0.66475 0.66836 Alpha virt. eigenvalues -- 0.67575 0.68126 0.69476 0.69761 0.69811 Alpha virt. eigenvalues -- 0.70076 0.70570 0.71167 0.71766 0.72490 Alpha virt. eigenvalues -- 0.72873 0.73766 0.74782 0.75238 0.75615 Alpha virt. eigenvalues -- 0.77099 0.77346 0.78537 0.78921 0.80381 Alpha virt. eigenvalues -- 0.81060 0.81200 0.82183 0.82636 0.83010 Alpha virt. eigenvalues -- 0.83452 0.83967 0.84488 0.84712 0.86585 Alpha virt. eigenvalues -- 0.87105 0.87392 0.87604 0.88196 0.88925 Alpha virt. eigenvalues -- 0.89186 0.89396 0.90007 0.90541 0.90770 Alpha virt. eigenvalues -- 0.91262 0.91511 0.92062 0.92971 0.93563 Alpha virt. eigenvalues -- 0.94240 0.95527 0.95630 0.96252 0.97384 Alpha virt. eigenvalues -- 0.97815 0.98221 0.99203 1.00552 1.01362 Alpha virt. eigenvalues -- 1.02347 1.03032 1.03671 1.04597 1.05239 Alpha virt. eigenvalues -- 1.05867 1.07128 1.07566 1.08787 1.09112 Alpha virt. eigenvalues -- 1.11654 1.13887 1.14423 1.15521 1.15910 Alpha virt. eigenvalues -- 1.18011 1.18859 1.19153 1.20964 1.21909 Alpha virt. eigenvalues -- 1.23677 1.24021 1.25270 1.26756 1.27730 Alpha virt. eigenvalues -- 1.28513 1.29197 1.30111 1.31594 1.32219 Alpha virt. eigenvalues -- 1.33480 1.34434 1.35929 1.36985 1.37454 Alpha virt. eigenvalues -- 1.38523 1.38629 1.39534 1.40165 1.41051 Alpha virt. eigenvalues -- 1.42109 1.43117 1.43522 1.43704 1.44088 Alpha virt. eigenvalues -- 1.44395 1.45617 1.46902 1.47354 1.48068 Alpha virt. eigenvalues -- 1.48677 1.49275 1.49842 1.51229 1.52622 Alpha virt. eigenvalues -- 1.52919 1.53889 1.55767 1.56440 1.56804 Alpha virt. eigenvalues -- 1.57288 1.57527 1.57999 1.58503 1.60416 Alpha virt. eigenvalues -- 1.62724 1.65331 1.66565 1.69008 1.69978 Alpha virt. eigenvalues -- 1.70504 1.71134 1.71820 1.75110 1.75961 Alpha virt. eigenvalues -- 1.76604 1.77601 1.78981 1.79657 1.81537 Alpha virt. eigenvalues -- 1.82083 1.82648 1.84219 1.84698 1.84852 Alpha virt. eigenvalues -- 1.86069 1.86144 1.86989 1.87471 1.89426 Alpha virt. eigenvalues -- 1.90696 1.91305 1.91542 1.92261 1.93693 Alpha virt. eigenvalues -- 1.94097 1.95822 1.96051 1.96791 1.97108 Alpha virt. eigenvalues -- 1.98046 1.98209 1.98884 2.00141 2.00845 Alpha virt. eigenvalues -- 2.00934 2.01509 2.01816 2.02456 2.03786 Alpha virt. eigenvalues -- 2.04637 2.05157 2.05626 2.06158 2.07151 Alpha virt. eigenvalues -- 2.08234 2.09349 2.10344 2.10624 2.12036 Alpha virt. eigenvalues -- 2.13320 2.14636 2.14948 2.15890 2.16038 Alpha virt. eigenvalues -- 2.18312 2.19038 2.19621 2.21092 2.22180 Alpha virt. eigenvalues -- 2.22887 2.23148 2.24384 2.26596 2.27389 Alpha virt. eigenvalues -- 2.28475 2.29632 2.30626 2.30851 2.31619 Alpha virt. eigenvalues -- 2.32084 2.32589 2.33818 2.34029 2.35581 Alpha virt. eigenvalues -- 2.37330 2.38190 2.39181 2.40486 2.41289 Alpha virt. eigenvalues -- 2.41929 2.42064 2.42777 2.43574 2.44156 Alpha virt. eigenvalues -- 2.45200 2.46688 2.47304 2.47715 2.49326 Alpha virt. eigenvalues -- 2.50148 2.50918 2.51362 2.51906 2.52573 Alpha virt. eigenvalues -- 2.53036 2.55318 2.55974 2.56468 2.58625 Alpha virt. eigenvalues -- 2.58806 2.59994 2.60676 2.60989 2.61525 Alpha virt. eigenvalues -- 2.61993 2.63553 2.64287 2.64392 2.64969 Alpha virt. eigenvalues -- 2.65902 2.66308 2.66892 2.69028 2.69243 Alpha virt. eigenvalues -- 2.69638 2.70341 2.71283 2.72609 2.75059 Alpha virt. eigenvalues -- 2.75485 2.77369 2.78558 2.79187 2.80796 Alpha virt. eigenvalues -- 2.82083 2.84626 2.85550 2.85684 2.86580 Alpha virt. eigenvalues -- 2.87473 2.88767 2.90883 2.91336 2.93312 Alpha virt. eigenvalues -- 2.95902 2.97113 2.98124 3.03065 3.05058 Alpha virt. eigenvalues -- 3.05599 3.06193 3.06324 3.09753 3.12361 Alpha virt. eigenvalues -- 3.12953 3.16843 3.18426 3.19747 3.20218 Alpha virt. eigenvalues -- 3.24210 3.26229 3.26514 3.29650 3.35579 Alpha virt. eigenvalues -- 3.39194 3.39660 3.41722 3.45185 3.46892 Alpha virt. eigenvalues -- 3.49641 3.51037 3.52699 3.57070 3.58821 Alpha virt. eigenvalues -- 3.78190 3.82747 4.00821 4.03505 4.06181 Alpha virt. eigenvalues -- 4.06796 4.08862 4.12838 4.13999 4.16521 Alpha virt. eigenvalues -- 4.16815 4.18629 4.20254 4.23270 4.29036 Alpha virt. eigenvalues -- 4.31860 4.37041 4.38641 4.40912 4.43676 Alpha virt. eigenvalues -- 4.43979 4.44991 4.47919 4.55499 4.64713 Alpha virt. eigenvalues -- 4.70699 4.72920 4.78916 4.91538 5.14538 Alpha virt. eigenvalues -- 5.44755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273976 -0.000010 0.000000 0.005679 -0.000184 0.000000 2 F -0.000010 9.103301 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118209 0.000015 0.000009 -0.000199 4 O 0.005679 -0.000000 0.000015 8.205006 0.290469 -0.000014 5 H -0.000184 0.000000 0.000009 0.290469 0.313665 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.767748 7 N 0.000018 -0.000000 -0.000057 -0.020828 0.049671 -0.069327 8 N -0.000009 0.000000 -0.005207 -0.003080 -0.005372 -0.082449 9 N -0.087888 0.000000 -0.000000 0.000084 0.000003 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000041 0.000319 -0.000416 0.461641 12 C 0.000000 -0.000000 0.005830 -0.000247 0.000821 0.512717 13 C 0.000406 0.000000 0.001225 -0.048166 -0.006238 0.004756 14 C 0.000521 -0.000013 -0.003019 0.249228 -0.027338 -0.000306 15 C -0.002200 0.002998 -0.063507 -0.056325 -0.003490 -0.000070 16 C 0.001711 -0.043485 0.001491 -0.000189 0.000879 -0.000000 17 C 0.000771 0.277566 0.000104 0.000975 -0.000015 0.000000 18 C -0.000001 -0.041644 0.002209 -0.000025 -0.000001 -0.000000 19 C -0.000033 0.003874 -0.039951 -0.000022 -0.000004 0.000002 20 C -0.000192 0.000078 0.261158 0.001246 0.000082 0.000001 21 C -0.071378 0.000000 0.002323 -0.043645 0.006449 0.000003 22 C 0.328335 0.000001 0.000001 -0.002763 0.000032 0.000000 23 C 0.299248 0.000000 0.000000 0.000397 -0.000002 0.000000 24 C -0.073769 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 0.003318 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000214 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000124 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000039 -0.039063 33 H -0.000000 -0.000000 0.001368 0.000000 -0.000011 -0.027431 34 H 0.002145 -0.001196 -0.000011 0.005219 0.000318 0.000000 35 H -0.000001 0.000431 -0.000009 0.000000 -0.000000 0.000000 36 H 0.003398 0.000000 0.000658 0.001427 -0.000108 0.000000 37 H -0.027629 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000029 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000008 0.000000 0.007111 0.002713 -0.000074 0.000247 43 H 0.000048 -0.000000 0.000301 -0.000024 0.000133 -0.000138 7 8 9 10 11 12 1 S 0.000018 -0.000009 -0.087888 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.005207 -0.000000 0.000000 0.000041 0.005830 4 O -0.020828 -0.003080 0.000084 0.000000 0.000319 -0.000247 5 H 0.049671 -0.005372 0.000003 0.000000 -0.000416 0.000821 6 N -0.069327 -0.082449 0.000000 0.000000 0.461641 0.512717 7 N 6.845510 0.256361 0.000000 0.000000 0.476494 -0.108444 8 N 0.256361 6.786471 0.000000 0.000000 -0.119884 0.388778 9 N 0.000000 0.000000 6.926061 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.720315 0.000000 0.000000 11 C 0.476494 -0.119884 0.000000 0.000000 4.665609 -0.123429 12 C -0.108444 0.388778 -0.000000 0.000000 -0.123429 4.672975 13 C -0.055219 0.231654 -0.000030 0.000000 0.008220 -0.035697 14 C 0.002475 -0.052704 0.003310 -0.000000 0.000302 0.001211 15 C 0.000257 -0.002555 -0.001181 -0.000000 -0.000048 0.000604 16 C 0.000067 0.000155 -0.000459 0.000000 0.000018 -0.000002 17 C -0.000006 -0.000006 -0.000018 0.000000 -0.000001 0.000001 18 C 0.000000 0.000003 -0.000004 0.000000 -0.000000 0.000000 19 C 0.000002 -0.000121 -0.000005 -0.000000 0.000001 -0.000058 20 C 0.000026 0.000445 0.000017 0.000000 0.000004 0.000178 21 C 0.000370 0.003847 -0.053697 0.000000 0.000007 -0.000147 22 C 0.000001 -0.000067 0.457565 0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 -0.123530 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.435436 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.064006 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005198 -0.000100 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000122 0.000443 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000007 -0.100330 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000676 0.000448 0.000000 0.000000 30 C 0.000000 0.000000 -0.010811 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.899621 0.000000 0.000000 32 H -0.046116 0.004792 -0.000000 0.000000 0.405763 0.005728 33 H 0.002578 -0.041061 -0.000000 0.000000 0.005273 0.395391 34 H -0.000038 0.000010 0.000093 0.000000 -0.000001 -0.000000 35 H 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 36 H 0.000006 0.000107 -0.000907 -0.000000 0.000000 -0.000003 37 H -0.000000 -0.000000 0.004036 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000023 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000545 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000003 0.000538 0.000000 -0.000000 41 H 0.000000 0.000000 0.015078 -0.000000 0.000000 0.000000 42 H 0.003473 -0.035603 -0.000004 0.000000 -0.000234 -0.001769 43 H 0.000277 -0.041712 -0.000003 0.000000 0.000144 0.000820 13 14 15 16 17 18 1 S 0.000406 0.000521 -0.002200 0.001711 0.000771 -0.000001 2 F 0.000000 -0.000013 0.002998 -0.043485 0.277566 -0.041644 3 F 0.001225 -0.003019 -0.063507 0.001491 0.000104 0.002209 4 O -0.048166 0.249228 -0.056325 -0.000189 0.000975 -0.000025 5 H -0.006238 -0.027338 -0.003490 0.000879 -0.000015 -0.000001 6 N 0.004756 -0.000306 -0.000070 -0.000000 0.000000 -0.000000 7 N -0.055219 0.002475 0.000257 0.000067 -0.000006 0.000000 8 N 0.231654 -0.052704 -0.002555 0.000155 -0.000006 0.000003 9 N -0.000030 0.003310 -0.001181 -0.000459 -0.000018 -0.000004 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008220 0.000302 -0.000048 0.000018 -0.000001 -0.000000 12 C -0.035697 0.001211 0.000604 -0.000002 0.000001 0.000000 13 C 4.948777 0.352058 -0.049645 0.002496 0.000032 -0.000023 14 C 0.352058 4.956793 0.134709 -0.017569 0.002391 0.001067 15 C -0.049645 0.134709 5.539835 0.351377 -0.031146 -0.006005 16 C 0.002496 -0.017569 0.351377 5.105129 0.583030 -0.087642 17 C 0.000032 0.002391 -0.031146 0.583030 4.539762 0.422734 18 C -0.000023 0.001067 -0.006005 -0.087642 0.422734 5.054653 19 C 0.000365 0.004328 -0.094885 -0.049141 -0.035433 0.526449 20 C -0.002401 -0.027646 0.402452 -0.038129 -0.021101 -0.065078 21 C -0.031896 0.236704 0.105633 -0.046329 -0.000872 -0.001740 22 C 0.001198 -0.017771 -0.036855 -0.002435 0.000725 0.000099 23 C 0.000002 0.000014 0.000130 -0.000240 -0.000019 -0.000000 24 C 0.000000 -0.000215 0.000041 0.000113 0.000000 -0.000000 25 C 0.000000 -0.000000 0.000003 0.000002 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000108 0.000001 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001203 -0.000040 0.000070 -0.000001 -0.000000 0.000000 34 H 0.000202 -0.003165 -0.037844 0.368832 -0.020391 0.005088 35 H 0.000000 -0.000007 0.000160 0.003125 -0.042529 0.365743 36 H -0.004221 -0.024738 -0.021572 0.002309 0.000090 0.000034 37 H 0.000000 -0.000001 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.386851 -0.027265 -0.001064 -0.000203 -0.000002 -0.000008 43 H 0.388168 -0.040746 0.005496 -0.000079 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000033 -0.000192 -0.071378 0.328335 0.299248 -0.073769 2 F 0.003874 0.000078 0.000000 0.000001 0.000000 -0.000000 3 F -0.039951 0.261158 0.002323 0.000001 0.000000 0.000000 4 O -0.000022 0.001246 -0.043645 -0.002763 0.000397 0.000008 5 H -0.000004 0.000082 0.006449 0.000032 -0.000002 -0.000000 6 N 0.000002 0.000001 0.000003 0.000000 0.000000 0.000000 7 N 0.000002 0.000026 0.000370 0.000001 -0.000000 0.000000 8 N -0.000121 0.000445 0.003847 -0.000067 0.000000 -0.000000 9 N -0.000005 0.000017 -0.053697 0.457565 -0.123530 0.435436 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 0.000004 0.000007 -0.000000 -0.000000 -0.000000 12 C -0.000058 0.000178 -0.000147 0.000000 0.000000 -0.000000 13 C 0.000365 -0.002401 -0.031896 0.001198 0.000002 0.000000 14 C 0.004328 -0.027646 0.236704 -0.017771 0.000014 -0.000215 15 C -0.094885 0.402452 0.105633 -0.036855 0.000130 0.000041 16 C -0.049141 -0.038129 -0.046329 -0.002435 -0.000240 0.000113 17 C -0.035433 -0.021101 -0.000872 0.000725 -0.000019 0.000000 18 C 0.526449 -0.065078 -0.001740 0.000099 -0.000000 -0.000000 19 C 5.208119 0.629859 0.006400 -0.000202 0.000000 -0.000000 20 C 0.629859 4.532663 -0.011035 0.000828 0.000001 -0.000003 21 C 0.006400 -0.011035 5.306185 0.354979 0.004846 0.004627 22 C -0.000202 0.000828 0.354979 4.969066 -0.062403 -0.074168 23 C 0.000000 0.000001 0.004846 -0.062403 5.457327 0.530162 24 C -0.000000 -0.000003 0.004627 -0.074168 0.530162 4.685712 25 C -0.000000 0.000000 -0.000234 0.012348 -0.073924 0.341261 26 C 0.000000 0.000000 0.000003 -0.000067 -0.020083 -0.047912 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000197 0.006377 28 C -0.000000 -0.000000 0.000000 0.000001 -0.000002 0.000676 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000231 0.006409 30 C 0.000000 0.000000 -0.000019 -0.000071 0.012710 -0.039786 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000003 0.000003 0.000000 -0.000000 0.000000 34 H 0.000565 0.003238 -0.001084 0.001070 -0.000123 -0.000003 35 H -0.023589 0.003284 0.000109 -0.000006 0.000000 0.000000 36 H 0.000146 -0.007358 0.386905 -0.017157 0.000013 0.000418 37 H 0.000000 -0.000000 -0.000064 0.002001 0.361568 -0.003443 38 H 0.000000 -0.000000 0.000000 -0.000001 0.004681 -0.010830 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000165 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000161 41 H 0.000000 -0.000000 -0.000031 -0.000290 0.000599 -0.010789 42 H 0.000124 -0.000177 0.001004 0.000291 -0.000000 0.000000 43 H 0.000001 0.000060 -0.003422 -0.000059 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003318 0.000214 -0.000001 -0.000001 0.000015 0.000124 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064006 0.005198 -0.000122 -0.000007 0.000676 -0.010811 10 N 0.000012 -0.000100 0.000443 -0.100330 0.000448 -0.000097 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000234 0.000003 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.012348 -0.000067 0.000002 0.000001 -0.000015 -0.000071 23 C -0.073924 -0.020083 0.000197 -0.000002 -0.000231 0.012710 24 C 0.341261 -0.047912 0.006377 0.000676 0.006409 -0.039786 25 C 4.820898 0.551374 -0.028306 -0.024509 -0.031397 0.500886 26 C 0.551374 4.944325 0.521974 -0.042799 -0.048476 -0.068268 27 C -0.028306 0.521974 4.832589 0.541372 -0.030533 -0.047320 28 C -0.024509 -0.042799 0.541372 4.917889 0.539777 -0.040806 29 C -0.031397 -0.048476 -0.030533 0.539777 4.855276 0.501440 30 C 0.500886 -0.068268 -0.047320 -0.040806 0.501440 4.979229 31 C 0.001094 0.004963 -0.037531 0.242844 -0.037900 0.004578 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 -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.006226 0.002589 0.000132 -0.000000 0.000003 -0.000201 38 H -0.033800 0.373404 -0.029824 0.003323 0.000547 0.004319 39 H 0.002500 -0.025289 0.379440 -0.039717 0.003549 0.000576 40 H 0.002693 0.000519 0.003616 -0.040529 0.379959 -0.025568 41 H -0.039185 0.004241 0.000493 0.003482 -0.032889 0.378272 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 0.002145 -0.000001 0.003398 2 F -0.000000 -0.000000 -0.000000 -0.001196 0.000431 0.000000 3 F 0.000000 0.000000 0.001368 -0.000011 -0.000009 0.000658 4 O 0.000000 0.000006 0.000000 0.005219 0.000000 0.001427 5 H -0.000000 -0.000039 -0.000011 0.000318 -0.000000 -0.000108 6 N 0.000000 -0.039063 -0.027431 0.000000 0.000000 0.000000 7 N 0.000000 -0.046116 0.002578 -0.000038 0.000000 0.000006 8 N 0.000000 0.004792 -0.041061 0.000010 -0.000000 0.000107 9 N -0.000000 -0.000000 -0.000000 0.000093 -0.000001 -0.000907 10 N 0.899621 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405763 0.005273 -0.000001 0.000000 0.000000 12 C 0.000000 0.005728 0.395391 -0.000000 -0.000000 -0.000003 13 C 0.000000 -0.000108 0.001203 0.000202 0.000000 -0.004221 14 C -0.000000 0.000001 -0.000040 -0.003165 -0.000007 -0.024738 15 C 0.000000 0.000000 0.000070 -0.037844 0.000160 -0.021572 16 C 0.000000 0.000000 -0.000001 0.368832 0.003125 0.002309 17 C 0.000000 -0.000000 -0.000000 -0.020391 -0.042529 0.000090 18 C -0.000000 -0.000000 0.000000 0.005088 0.365743 0.000034 19 C -0.000000 0.000000 -0.000000 0.000565 -0.023589 0.000146 20 C 0.000000 0.000000 -0.000003 0.003238 0.003284 -0.007358 21 C -0.000000 0.000000 0.000003 -0.001084 0.000109 0.386905 22 C 0.000000 0.000000 0.000000 0.001070 -0.000006 -0.017157 23 C -0.000000 -0.000000 -0.000000 -0.000123 0.000000 0.000013 24 C -0.000002 0.000000 0.000000 -0.000003 0.000000 0.000418 25 C 0.001094 -0.000000 -0.000000 0.000000 -0.000000 -0.000018 26 C 0.004963 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.037531 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 C 0.242844 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037900 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004578 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.670911 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.490163 -0.000085 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000085 0.458168 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.501850 -0.000093 -0.000108 35 H -0.000000 -0.000000 -0.000000 -0.000093 0.517857 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000108 -0.000002 0.467068 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 -0.004588 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004712 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000178 -0.000000 -0.000000 -0.000000 0.000000 0.000069 42 H 0.000000 0.000004 0.001137 -0.000010 0.000000 0.001372 43 H -0.000000 -0.000000 0.000007 -0.000007 -0.000000 0.000515 37 38 39 40 41 42 1 S -0.027629 0.000029 -0.000000 -0.000000 0.000095 -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 0.007111 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002713 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 0.000247 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003473 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.035603 9 N 0.004036 0.000023 0.000001 -0.000003 0.015078 -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 0.386851 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027265 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001064 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 -0.000177 21 C -0.000064 0.000000 0.000000 -0.000000 -0.000031 0.001004 22 C 0.002001 -0.000001 -0.000000 0.000000 -0.000290 0.000291 23 C 0.361568 0.004681 0.000005 0.000001 0.000599 -0.000000 24 C -0.003443 -0.010830 -0.000165 -0.000161 -0.010789 0.000000 25 C -0.006226 -0.033800 0.002500 0.002693 -0.039185 0.000000 26 C 0.002589 0.373404 -0.025289 0.000519 0.004241 -0.000000 27 C 0.000132 -0.029824 0.379440 0.003616 0.000493 -0.000000 28 C -0.000000 0.003323 -0.039717 -0.040529 0.003482 0.000000 29 C 0.000003 0.000547 0.003549 0.379959 -0.032889 -0.000000 30 C -0.000201 0.004319 0.000576 -0.025568 0.378272 -0.000000 31 C 0.000000 -0.000194 -0.004588 -0.004712 -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 0.001137 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 0.000069 0.001372 37 H 0.459603 0.001688 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001688 0.533081 -0.003950 0.000015 -0.000123 0.000000 39 H -0.000000 -0.003950 0.513600 -0.000122 0.000014 0.000000 40 H 0.000000 0.000015 -0.000122 0.515386 -0.003952 -0.000000 41 H -0.000007 -0.000123 0.000014 -0.003952 0.519949 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.490220 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018025 43 1 S 0.000048 2 F -0.000000 3 F 0.000301 4 O -0.000024 5 H 0.000133 6 N -0.000138 7 N 0.000277 8 N -0.041712 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.000820 13 C 0.388168 14 C -0.040746 15 C 0.005496 16 C -0.000079 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000060 21 C -0.003422 22 C -0.000059 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 0.000007 34 H -0.000007 35 H -0.000000 36 H 0.000515 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018025 43 H 0.504136 Mulliken charges: 1 1 S 0.343255 2 F -0.301902 3 F -0.290093 4 O -0.587462 5 H 0.380525 6 N -0.528354 7 N -0.337547 8 N -0.282791 9 N -0.504906 10 N -0.521394 11 C 0.220181 12 C 0.284742 13 C -0.093972 14 C 0.297432 15 C -0.135373 16 C -0.134828 17 C 0.323359 18 C -0.175908 19 C -0.136792 20 C 0.337503 21 C -0.154803 22 C 0.085790 23 C -0.391345 24 C 0.250006 25 C 0.065214 26 C -0.155809 27 C -0.113000 28 C 0.039338 29 C -0.106655 30 C -0.149180 31 C 0.261095 32 H 0.178956 33 H 0.203437 34 H 0.175443 35 H 0.175527 36 H 0.211659 37 H 0.205953 38 H 0.157613 39 H 0.173601 40 H 0.172320 41 H 0.165152 42 H 0.189900 43 H 0.204112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343255 2 F -0.301902 3 F -0.290093 4 O -0.206936 6 N -0.528354 7 N -0.337547 8 N -0.282791 9 N -0.504906 10 N -0.521394 11 C 0.399137 12 C 0.488179 13 C 0.300040 14 C 0.297432 15 C -0.135373 16 C 0.040615 17 C 0.323359 18 C -0.000380 19 C -0.136792 20 C 0.337503 21 C 0.056856 22 C 0.085790 23 C -0.185392 24 C 0.250006 25 C 0.065214 26 C 0.001803 27 C 0.060601 28 C 0.039338 29 C 0.065665 30 C 0.015972 31 C 0.261095 Electronic spatial extent (au): = 99969.3557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3491 Y= -5.1814 Z= -2.6375 Tot= 6.7097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.7866 YY= -251.7034 ZZ= -295.8678 XY= 26.8024 XZ= 33.3855 YZ= -70.9453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.6660 YY= -17.2508 ZZ= -61.4152 XY= 26.8024 XZ= 33.3855 YZ= -70.9453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -943.3933 YYY= -4866.4770 ZZZ= -6295.6556 XYY= -154.3815 XXY= -1160.4696 XXZ= -1057.8788 XZZ= -126.5683 YZZ= -2958.1985 YYZ= -2124.9623 XYZ= 315.5836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7304.8363 YYYY= -71979.9988 ZZZZ= -117191.5053 XXXY= -6706.0153 XXXZ= -3798.6691 YYYX= -6406.0567 YYYZ= -37858.3497 ZZZX= -2448.5752 ZZZY= -58770.5241 XXYY= -10350.3776 XXZZ= -12030.7243 YYZZ= -39497.7451 XXYZ= -7984.8911 YYXZ= 1233.6829 ZZXY= -29.5868 N-N= 2.866366773283D+03 E-N=-9.838285456409D+03 KE= 1.742170806176D+03 It takes a long time to grow an old friend. -- John Leonard Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Apr 2 16:52:15 2023. Job cpu time: 1 days 17 hours 46 minutes 36.6 seconds. Elapsed time: 0 days 10 hours 27 minutes 43.8 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 26 Scr= 1